data_V7F
#
_chem_comp.id V7F
_chem_comp.name "ruthenium polypyridyl complex (lambda enantiomer)"
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C38 H24 N6 Ru"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 2
_chem_comp.pdbx_initial_date 2023-02-23
_chem_comp.pdbx_modified_date 2024-03-01
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 665.707
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code V7F
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 8CMM
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBE
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
V7F C11 C1 C 0 1 Y N N N N N -10.404 -10.913 -1.938 -2.939 3.207 -1.013 C11 V7F 1
V7F C12 C2 C 0 1 Y N N N N N -8.576 -12.188 -3.547 -2.595 0.761 -2.170 C12 V7F 2
V7F C13 C3 C 0 1 Y N N N N N -5.545 -8.585 -5.243 -3.406 -2.794 1.125 C13 V7F 3
V7F C14 C4 C 0 1 Y N N N N N -10.611 -10.601 -10.147 3.462 -1.046 1.064 C14 V7F 4
V7F C15 C5 C 0 1 Y N N N N N -7.135 -6.876 -4.738 -3.580 -1.193 2.872 C15 V7F 5
V7F C16 C6 C 0 1 Y N N N N N -11.948 -12.727 -10.038 4.730 0.258 -0.606 C16 V7F 6
V7F C17 C7 C 0 1 Y N N N N N -11.969 -8.886 -3.180 -1.449 3.796 1.303 C17 V7F 7
V7F C18 C8 C 0 1 Y N N N N N -12.207 -13.980 -7.978 3.516 1.554 -2.255 C18 V7F 8
V7F C19 C9 C 0 1 Y N N N N N -8.168 -7.766 -5.111 -2.579 -0.453 2.255 C19 V7F 9
V7F C20 C10 C 0 1 Y N N N N N -7.264 -12.664 -6.963 -0.234 -2.017 -2.328 C20 V7F 10
V7F C21 C11 C 0 1 Y N N N N N -8.706 -12.556 -2.214 -3.493 1.662 -2.730 C21 V7F 11
V7F C22 C12 C 0 1 Y N N N N N -11.573 -8.448 -5.877 0.227 1.875 2.272 C22 V7F 12
V7F C23 C13 C 0 1 Y N N N N N -5.062 -11.180 -6.217 -2.176 -3.614 -1.271 C23 V7F 13
V7F C24 C14 C 0 1 Y N N N N N -4.887 -12.478 -6.725 -1.551 -4.009 -2.462 C24 V7F 14
V7F C25 C15 C 0 1 Y N N N N N -9.615 -11.948 -1.418 -3.676 2.893 -2.163 C25 V7F 15
V7F C26 C16 C 0 1 Y N N N N N -10.134 -9.497 -10.879 3.423 -1.925 2.157 C26 V7F 16
V7F C29 C17 C 0 1 Y N N N N N -12.083 -9.193 -1.784 -2.335 4.744 0.743 C29 V7F 17
V7F C30 C18 C 0 1 Y N N N N N -12.751 -13.683 -10.671 5.934 0.700 -1.160 C30 V7F 18
V7F C31 C19 C 0 1 Y N N N N N -11.361 -10.158 -1.193 -3.052 4.460 -0.369 C31 V7F 19
V7F C32 C20 C 0 1 Y N N N N N -10.390 -9.384 -12.225 4.590 -2.385 2.695 C32 V7F 20
V7F C33 C21 C 0 1 Y N N N N N -12.727 -7.922 -3.851 -0.699 4.071 2.456 C33 V7F 21
V7F C34 C22 C 0 1 Y N N N N N -12.508 -7.688 -5.181 0.133 3.094 2.932 C34 V7F 22
V7F C35 C23 C 0 1 Y N N N N N -12.992 -14.915 -8.621 4.706 1.970 -2.779 C35 V7F 23
V7F C36 C24 C 0 1 Y N N N N N -11.626 -11.422 -12.166 5.884 -1.137 1.110 C36 V7F 24
V7F C37 C25 C 0 1 Y N N N N N -13.243 -14.754 -9.959 5.912 1.547 -2.232 C37 V7F 25
V7F C38 C26 C 0 1 Y N N N N N -11.125 -10.348 -12.853 5.819 -1.992 2.174 C38 V7F 26
V7F C01 C27 C 0 1 Y N N N N N -10.218 -10.600 -3.299 -2.055 2.231 -0.496 C01 V7F 27
V7F C02 C28 C 0 1 Y N N N N N -11.688 -12.883 -8.679 3.510 0.690 -1.150 C02 V7F 28
V7F C03 C29 C 0 1 Y N N N N N -10.846 -11.891 -7.997 2.210 0.266 -0.575 C03 V7F 29
V7F C04 C30 C 0 1 Y N N N N N -6.386 -10.716 -6.104 -1.765 -2.402 -0.666 C04 V7F 30
V7F C05 C31 C 0 1 Y N N N N N -5.991 -13.210 -7.093 -0.580 -3.196 -2.979 C05 V7F 31
V7F C06 C32 C 0 1 Y N N N N N -5.861 -7.281 -4.811 -4.008 -2.369 2.318 C06 V7F 32
V7F C07 C33 C 0 1 Y N N N N N -10.295 -10.729 -8.736 2.186 -0.553 0.490 C07 V7F 33
V7F C08 C34 C 0 1 Y N N N N N -11.015 -9.590 -3.934 -1.297 2.530 0.690 C08 V7F 34
V7F C09 C35 C 0 1 Y N N N N N -11.396 -11.580 -10.794 4.704 -0.654 0.539 C09 V7F 35
V7F C10 C36 C 0 1 Y N N N N N -6.621 -9.403 -5.627 -2.392 -1.985 0.559 C10 V7F 36
V7F C27 C37 C 0 1 Y N N N N N -4.216 -9.110 -5.347 -3.788 -3.992 0.481 C27 V7F 37
V7F C28 C38 C 0 1 Y N N N N N -3.988 -10.340 -5.806 -3.195 -4.387 -0.669 C28 V7F 38
V7F N01 N1 N 1 1 Y N N N N N -7.928 -8.998 -5.553 -2.017 -0.860 1.128 N01 V7F 39
V7F N02 N2 N -1 1 N N N N N N -9.575 -9.949 -7.995 0.940 -0.912 1.027 N02 V7F 40
V7F N03 N3 N 1 1 Y N N N N N -9.311 -11.225 -4.087 -1.910 1.061 -1.078 N03 V7F 41
V7F N04 N4 N -1 1 N N N N N N -10.501 -11.933 -6.746 0.988 0.693 -1.114 N04 V7F 42
V7F N05 N5 N 1 1 Y N N N N N -10.821 -9.380 -5.264 -0.478 1.628 1.181 N05 V7F 43
V7F N06 N6 N 1 1 Y N N N N N -7.486 -11.429 -6.491 -0.825 -1.653 -1.202 N06 V7F 44
V7F RU01 RU1 RU 0 0 N N N N N N -9.274 -10.499 -6.060 -0.554 -0.023 -0.013 RU01 V7F 45
V7F H03 H1 H 0 1 N N N N N N -7.854 -12.702 -4.163 -2.458 -0.209 -2.632 H03 V7F 46
V7F H04 H2 H 0 1 N N N N N N -7.371 -5.879 -4.397 -4.022 -0.836 3.792 H04 V7F 47
V7F H05 H3 H 0 1 N N N N N N -11.991 -14.094 -6.926 2.586 1.888 -2.689 H05 V7F 48
V7F H06 H4 H 0 1 N N N N N N -9.192 -7.433 -5.034 -2.251 0.475 2.705 H06 V7F 49
V7F H07 H5 H 0 1 N N N N N N -8.113 -13.263 -7.256 0.535 -1.384 -2.752 H07 V7F 50
V7F H08 H6 H 0 1 N N N N N N -8.076 -13.334 -1.810 -4.044 1.388 -3.618 H08 V7F 51
V7F H09 H7 H 0 1 N N N N N N -11.448 -8.285 -6.937 0.889 1.111 2.660 H09 V7F 52
V7F H10 H8 H 0 1 N N N N N N -3.896 -12.896 -6.825 -1.827 -4.924 -2.954 H10 V7F 53
V7F H11 H9 H 0 1 N N N N N N -9.732 -12.258 -0.390 -4.366 3.601 -2.588 H11 V7F 54
V7F H25 H10 H 0 1 N N N N N N -9.561 -8.731 -10.378 2.476 -2.237 2.569 H25 V7F 55
V7F H14 H11 H 0 1 N N N N N N -12.778 -8.625 -1.184 -2.441 5.715 1.209 H14 V7F 56
V7F H15 H12 H 0 1 N N N N N N -12.985 -13.580 -11.720 6.875 0.377 -0.742 H15 V7F 57
V7F H16 H13 H 0 1 N N N N N N -11.505 -10.366 -0.143 -3.724 5.207 -0.772 H16 V7F 58
V7F H17 H14 H 0 1 N N N N N N -10.012 -8.539 -12.781 4.560 -3.064 3.536 H17 V7F 59
V7F H18 H15 H 0 1 N N N N N N -13.484 -7.363 -3.321 -0.777 5.022 2.953 H18 V7F 60
V7F H19 H16 H 0 1 N N N N N N -13.061 -6.913 -5.691 0.721 3.270 3.821 H19 V7F 61
V7F H20 H17 H 0 1 N N N N N N -13.400 -15.757 -8.081 4.711 2.639 -3.629 H20 V7F 62
V7F H21 H18 H 0 1 N N N N N N -12.210 -12.162 -12.693 6.842 -0.837 0.714 H21 V7F 63
V7F H22 H19 H 0 1 N N N N N N -13.845 -15.490 -10.471 6.843 1.893 -2.660 H22 V7F 64
V7F H23 H20 H 0 1 N N N N N N -11.315 -10.262 -13.913 6.731 -2.368 2.617 H23 V7F 65
V7F H01 H21 H 0 1 N N N N N N -5.870 -14.210 -7.483 -0.078 -3.469 -3.896 H01 V7F 66
V7F H02 H22 H 0 1 N N N N N N -5.068 -6.602 -4.536 -4.784 -2.951 2.784 H02 V7F 67
V7F H12 H23 H 0 1 N N N N N N -3.380 -8.495 -5.047 -4.568 -4.606 0.914 H12 V7F 68
V7F H13 H24 H 0 1 N N N N N N -2.974 -10.705 -5.867 -3.508 -5.312 -1.137 H13 V7F 69
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
V7F C11 C25 DOUB Y N 1
V7F C11 C31 SING Y N 2
V7F C11 C01 SING Y N 3
V7F C12 C21 DOUB Y N 4
V7F C12 N03 SING Y N 5
V7F C13 C06 DOUB Y N 6
V7F C13 C10 SING Y N 7
V7F C13 C27 SING Y N 8
V7F C14 C26 DOUB Y N 9
V7F C14 C07 SING Y N 10
V7F C14 C09 SING Y N 11
V7F C15 C19 DOUB Y N 12
V7F C15 C06 SING Y N 13
V7F C16 C30 DOUB Y N 14
V7F C16 C02 SING Y N 15
V7F C16 C09 SING Y N 16
V7F C17 C29 SING Y N 17
V7F C17 C33 DOUB Y N 18
V7F C17 C08 SING Y N 19
V7F C18 C35 SING Y N 20
V7F C18 C02 DOUB Y N 21
V7F C19 N01 SING Y N 22
V7F C20 C05 DOUB Y N 23
V7F C20 N06 SING Y N 24
V7F C21 C25 SING Y N 25
V7F C22 C34 DOUB Y N 26
V7F C22 N05 SING Y N 27
V7F C23 C24 DOUB Y N 28
V7F C23 C04 SING Y N 29
V7F C23 C28 SING Y N 30
V7F C24 C05 SING Y N 31
V7F C26 C32 SING Y N 32
V7F C29 C31 DOUB Y N 33
V7F C30 C37 SING Y N 34
V7F C32 C38 DOUB Y N 35
V7F C33 C34 SING Y N 36
V7F C35 C37 DOUB Y N 37
V7F C36 C38 SING Y N 38
V7F C36 C09 DOUB Y N 39
V7F C01 C08 SING Y N 40
V7F C01 N03 DOUB Y N 41
V7F C02 C03 SING Y N 42
V7F C03 C07 DOUB Y N 43
V7F C03 N04 SING N N 44
V7F C04 C10 SING Y N 45
V7F C04 N06 DOUB Y N 46
V7F C07 N02 SING N N 47
V7F C08 N05 DOUB Y N 48
V7F C10 N01 DOUB Y N 49
V7F C27 C28 DOUB Y N 50
V7F N01 RU01 SING N N 51
V7F N02 RU01 SING N N 52
V7F N03 RU01 SING N N 53
V7F N04 RU01 SING N N 54
V7F N05 RU01 SING N N 55
V7F N06 RU01 SING N N 56
V7F C12 H03 SING N N 57
V7F C15 H04 SING N N 58
V7F C18 H05 SING N N 59
V7F C19 H06 SING N N 60
V7F C20 H07 SING N N 61
V7F C21 H08 SING N N 62
V7F C22 H09 SING N N 63
V7F C24 H10 SING N N 64
V7F C25 H11 SING N N 65
V7F C26 H25 SING N N 66
V7F C29 H14 SING N N 67
V7F C30 H15 SING N N 68
V7F C31 H16 SING N N 69
V7F C32 H17 SING N N 70
V7F C33 H18 SING N N 71
V7F C34 H19 SING N N 72
V7F C35 H20 SING N N 73
V7F C36 H21 SING N N 74
V7F C37 H22 SING N N 75
V7F C38 H23 SING N N 76
V7F C05 H01 SING N N 77
V7F C06 H02 SING N N 78
V7F C27 H12 SING N N 79
V7F C28 H13 SING N N 80
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
V7F InChI InChI 1.06 "InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;2*1-8H;/q-2;;;+4"
V7F InChIKey InChI 1.06 SKXAWXSJDKGLCH-UHFFFAOYSA-N
V7F SMILES_CANONICAL CACTVS 3.385 "[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12"
V7F SMILES CACTVS 3.385 "[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12"
V7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2"
V7F SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V7F 'Create component' 2023-02-23 PDBE
V7F 'Modify name' 2023-11-13 PDBE
V7F 'Initial release' 2024-03-06 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.03.3 'Core functionality.'
pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
V7F C11 C 1.095 5.178 1
V7F C12 C -1.301 3.337 2
V7F C13 C 0.482 -2.990 3
V7F C14 C 0.058 -2.243 4
V7F C15 C 2.830 -3.000 5
V7F C16 C -2.591 -2.959 6
V7F C17 C 3.745 3.719 7
V7F C18 C -3.941 -0.788 8
V7F C19 C 2.892 -1.407 9
V7F C20 C -2.433 1.973 10
V7F C21 C -1.500 4.858 11
V7F C22 C 3.496 0.711 12
V7F C23 C -2.167 -0.742 13
V7F C24 C -3.558 -0.010 14
V7F C25 C -0.282 5.782 15
V7F C26 C 1.671 -2.730 16
V7F C29 C 3.742 5.246 17
V7F C30 C -3.880 -3.725 18
V7F C31 C 2.388 5.994 19
V7F C32 C 1.978 -4.347 20
V7F C33 C 4.993 2.880 21
V7F C34 C 4.875 1.356 22
V7F C35 C -5.208 -1.547 23
V7F C36 C -0.949 -4.960 24
V7F C37 C -5.186 -3.003 25
V7F C38 C 0.661 -5.448 26
V7F C01 C 1.218 3.720 27
V7F C02 C -2.594 -1.512 28
V7F C03 C -0.608 -0.283 29
V7F C04 C -1.432 -0.313 30
V7F C05 C -3.607 1.370 31
V7F C06 C 1.437 -3.688 32
V7F C07 C 0.042 -0.631 33
V7F C08 C 2.457 3.044 34
V7F C09 C -1.344 -3.461 35
V7F C10 C 0.474 -1.448 36
V7F C27 C -0.456 -3.422 37
V7F C28 C -1.936 -2.402 38
V7F N01 N 1.574 -0.624 39
V7F N02 N 1.181 0.402 40
V7F N03 N 0.102 2.780 41
V7F N04 N -0.222 1.269 42
V7F N05 N 2.276 1.584 43
V7F N06 N -1.252 1.125 44
V7F RU01 Ru 0.777 1.355 45
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
V7F C11 C25 DOUBLE NONE 1
V7F C11 C31 SINGLE NONE 2
V7F C11 C01 SINGLE NONE 3
V7F C12 C21 DOUBLE NONE 4
V7F C12 N03 SINGLE NONE 5
V7F C13 C06 DOUBLE NONE 6
V7F C13 C10 SINGLE NONE 7
V7F C13 C27 SINGLE NONE 8
V7F C14 C26 SINGLE NONE 9
V7F C14 C07 SINGLE NONE 10
V7F C14 C09 DOUBLE NONE 11
V7F C15 C19 DOUBLE NONE 12
V7F C15 C06 SINGLE NONE 13
V7F C16 C30 SINGLE NONE 14
V7F C16 C02 DOUBLE NONE 15
V7F C16 C09 SINGLE NONE 16
V7F C17 C29 SINGLE NONE 17
V7F C17 C33 SINGLE NONE 18
V7F C17 C08 DOUBLE NONE 19
V7F C18 C35 DOUBLE NONE 20
V7F C18 C02 SINGLE NONE 21
V7F C19 N01 SINGLE NONE 22
V7F C20 C05 SINGLE NONE 23
V7F C20 N06 DOUBLE NONE 24
V7F C21 C25 SINGLE NONE 25
V7F C22 C34 SINGLE NONE 26
V7F C22 N05 DOUBLE NONE 27
V7F C23 C24 SINGLE NONE 28
V7F C23 C04 DOUBLE NONE 29
V7F C23 C28 SINGLE NONE 30
V7F C24 C05 DOUBLE NONE 31
V7F C26 C32 DOUBLE NONE 32
V7F C29 C31 DOUBLE NONE 33
V7F C30 C37 DOUBLE NONE 34
V7F C32 C38 SINGLE NONE 35
V7F C33 C34 DOUBLE NONE 36
V7F C35 C37 SINGLE NONE 37
V7F C36 C38 DOUBLE NONE 38
V7F C36 C09 SINGLE NONE 39
V7F C01 C08 SINGLE NONE 40
V7F C01 N03 DOUBLE NONE 41
V7F C02 C03 SINGLE NONE 42
V7F C03 C07 DOUBLE NONE 43
V7F C03 N04 SINGLE NONE 44
V7F C04 C10 SINGLE NONE 45
V7F C04 N06 SINGLE NONE 46
V7F C07 N02 SINGLE NONE 47
V7F C08 N05 SINGLE NONE 48
V7F C10 N01 DOUBLE NONE 49
V7F C27 C28 DOUBLE NONE 50
V7F N01 RU01 SINGLE NONE 51
V7F N02 RU01 SINGLE NONE 52
V7F N03 RU01 SINGLE NONE 53
V7F N04 RU01 SINGLE NONE 54
V7F N05 RU01 SINGLE NONE 55
V7F N06 RU01 SINGLE NONE 56
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
V7F MurckoScaffold S1 scaffold 'c1ccc2c(c1)c1c(c3ccccc32)[N-][Ru@OH8]23([N-]1)([n+]1cccc4ccc5ccc[n+]2c5c41)[n+]1cccc2ccc4ccc[n+]3c4c21' 'InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;2*1-8H;/q-2;;;+4' SKXAWXSJDKGLCH-UHFFFAOYSA-N
V7F napthalene F1 fragment c1ccc2ccccc2c1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N
V7F phenanthrene F2 fragment c1ccc2c(c1)ccc1ccccc12 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H YNPNZTXNASCQKK-UHFFFAOYSA-N
V7F phenanthroline F3 fragment c1cnc2c(c1)ccc1cccnc12 InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H DGEZNRSVGBDHLK-UHFFFAOYSA-N
V7F phenyl F4 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
V7F pyridine F5 fragment c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N
V7F quinoline F6 fragment c1ccc2ncccc2c1 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
V7F C11 S1 1
V7F C12 S1 1
V7F C13 S1 1
V7F C14 S1 1
V7F C15 S1 1
V7F C16 S1 1
V7F C17 S1 1
V7F C18 S1 1
V7F C19 S1 1
V7F C20 S1 1
V7F C21 S1 1
V7F C22 S1 1
V7F C23 S1 1
V7F C24 S1 1
V7F C25 S1 1
V7F C26 S1 1
V7F C29 S1 1
V7F C30 S1 1
V7F C31 S1 1
V7F C32 S1 1
V7F C33 S1 1
V7F C34 S1 1
V7F C35 S1 1
V7F C36 S1 1
V7F C37 S1 1
V7F C38 S1 1
V7F C01 S1 1
V7F C02 S1 1
V7F C03 S1 1
V7F C04 S1 1
V7F C05 S1 1
V7F C06 S1 1
V7F C07 S1 1
V7F C08 S1 1
V7F C09 S1 1
V7F C10 S1 1
V7F C27 S1 1
V7F C28 S1 1
V7F N01 S1 1
V7F N02 S1 1
V7F N03 S1 1
V7F N04 S1 1
V7F N05 S1 1
V7F N06 S1 1
V7F RU01 S1 1
V7F C14 F1 1
V7F C07 F1 1
V7F C03 F1 1
V7F C02 F1 1
V7F C16 F1 1
V7F C09 F1 1
V7F C30 F1 1
V7F C37 F1 1
V7F C35 F1 1
V7F C18 F1 1
V7F C32 F1 2
V7F C38 F1 2
V7F C36 F1 2
V7F C09 F1 2
V7F C14 F1 2
V7F C26 F1 2
V7F C07 F1 2
V7F C03 F1 2
V7F C02 F1 2
V7F C16 F1 2
V7F C32 F2 1
V7F C38 F2 1
V7F C36 F2 1
V7F C09 F2 1
V7F C14 F2 1
V7F C26 F2 1
V7F C07 F2 1
V7F C03 F2 1
V7F C02 F2 1
V7F C16 F2 1
V7F C30 F2 1
V7F C37 F2 1
V7F C35 F2 1
V7F C18 F2 1
V7F C15 F3 1
V7F C19 F3 1
V7F N01 F3 1
V7F C10 F3 1
V7F C13 F3 1
V7F C06 F3 1
V7F C27 F3 1
V7F C28 F3 1
V7F C23 F3 1
V7F C04 F3 1
V7F N06 F3 1
V7F C20 F3 1
V7F C05 F3 1
V7F C24 F3 1
V7F C21 F3 2
V7F C12 F3 2
V7F N03 F3 2
V7F C01 F3 2
V7F C11 F3 2
V7F C25 F3 2
V7F C31 F3 2
V7F C29 F3 2
V7F C17 F3 2
V7F C08 F3 2
V7F N05 F3 2
V7F C22 F3 2
V7F C34 F3 2
V7F C33 F3 2
V7F C11 F4 1
V7F C31 F4 1
V7F C29 F4 1
V7F C17 F4 1
V7F C08 F4 1
V7F C01 F4 1
V7F C13 F4 2
V7F C10 F4 2
V7F C04 F4 2
V7F C23 F4 2
V7F C28 F4 2
V7F C27 F4 2
V7F C14 F4 3
V7F C26 F4 3
V7F C32 F4 3
V7F C38 F4 3
V7F C36 F4 3
V7F C09 F4 3
V7F C14 F4 4
V7F C07 F4 4
V7F C03 F4 4
V7F C02 F4 4
V7F C16 F4 4
V7F C09 F4 4
V7F C16 F4 5
V7F C30 F4 5
V7F C37 F4 5
V7F C35 F4 5
V7F C18 F4 5
V7F C02 F4 5
V7F C12 F5 1
V7F C21 F5 1
V7F C25 F5 1
V7F C11 F5 1
V7F C01 F5 1
V7F N03 F5 1
V7F C19 F5 2
V7F C15 F5 2
V7F C06 F5 2
V7F C13 F5 2
V7F C10 F5 2
V7F N01 F5 2
V7F C20 F5 3
V7F C05 F5 3
V7F C24 F5 3
V7F C23 F5 3
V7F C04 F5 3
V7F N06 F5 3
V7F C22 F5 4
V7F C34 F5 4
V7F C33 F5 4
V7F C17 F5 4
V7F C08 F5 4
V7F N05 F5 4
V7F C29 F6 1
V7F C31 F6 1
V7F C11 F6 1
V7F C01 F6 1
V7F C08 F6 1
V7F C17 F6 1
V7F N03 F6 1
V7F C12 F6 1
V7F C21 F6 1
V7F C25 F6 1
V7F C31 F6 2
V7F C29 F6 2
V7F C17 F6 2
V7F C08 F6 2
V7F C01 F6 2
V7F C11 F6 2
V7F N05 F6 2
V7F C22 F6 2
V7F C34 F6 2
V7F C33 F6 2
V7F C27 F6 3
V7F C28 F6 3
V7F C23 F6 3
V7F C04 F6 3
V7F C10 F6 3
V7F C13 F6 3
V7F N06 F6 3
V7F C20 F6 3
V7F C05 F6 3
V7F C24 F6 3
V7F C28 F6 4
V7F C27 F6 4
V7F C13 F6 4
V7F C10 F6 4
V7F C04 F6 4
V7F C23 F6 4
V7F N01 F6 4
V7F C19 F6 4
V7F C15 F6 4
V7F C06 F6 4
#
_pdbe_chem_comp_rdkit_properties.comp_id V7F
_pdbe_chem_comp_rdkit_properties.exactmw 666.109
_pdbe_chem_comp_rdkit_properties.amw 665.722
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 0
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 45
_pdbe_chem_comp_rdkit_properties.NumAtoms 69
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0
_pdbe_chem_comp_rdkit_properties.NumRings 12
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 9
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 4
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 290.140
_pdbe_chem_comp_rdkit_properties.tpsa 43.720
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.983
_pdbe_chem_comp_rdkit_properties.CrippenMR 157.888
_pdbe_chem_comp_rdkit_properties.chi0v 23.775
_pdbe_chem_comp_rdkit_properties.chi1v 17.849
_pdbe_chem_comp_rdkit_properties.chi2v 20.188
_pdbe_chem_comp_rdkit_properties.chi3v 20.188
_pdbe_chem_comp_rdkit_properties.chi4v 19.901
_pdbe_chem_comp_rdkit_properties.chi0n 46.037
_pdbe_chem_comp_rdkit_properties.chi1n 25.185
_pdbe_chem_comp_rdkit_properties.chi2n 8.388
_pdbe_chem_comp_rdkit_properties.chi3n 8.388
_pdbe_chem_comp_rdkit_properties.chi4n 6.727
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -5.517
_pdbe_chem_comp_rdkit_properties.kappa1 10.540
_pdbe_chem_comp_rdkit_properties.kappa2 6.753
_pdbe_chem_comp_rdkit_properties.kappa3 1.989
_pdbe_chem_comp_rdkit_properties.Phi 1.582
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
V7F UniChem PubChem 50919868
V7F UniChem PubChem 5158515
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
V7F C11 -1.594 2.992 1.390 ETKDGv3 1
V7F C12 -0.568 0.402 1.168 ETKDGv3 2
V7F C13 -2.238 3.579 -2.790 ETKDGv3 3
V7F C14 -3.706 -2.139 -1.447 ETKDGv3 4
V7F C15 -4.282 3.041 -3.996 ETKDGv3 5
V7F C16 -1.615 -2.840 -0.336 ETKDGv3 6
V7F C17 -4.147 3.504 0.213 ETKDGv3 7
V7F C18 -1.450 -3.111 2.107 ETKDGv3 8
V7F C19 -3.895 1.764 -4.124 ETKDGv3 9
V7F C20 0.959 -0.098 -2.063 ETKDGv3 10
V7F C21 0.142 1.340 1.808 ETKDGv3 11
V7F C22 -5.575 1.479 -1.089 ETKDGv3 12
V7F C23 0.236 2.589 -1.759 ETKDGv3 13
V7F C24 1.523 2.106 -1.212 ETKDGv3 14
V7F C25 -0.399 2.709 1.923 ETKDGv3 15
V7F C26 -4.501 -1.809 -2.658 ETKDGv3 16
V7F C29 -3.383 4.577 0.901 ETKDGv3 17
V7F C30 -0.186 -3.267 -0.403 ETKDGv3 18
V7F C31 -2.187 4.341 1.455 ETKDGv3 19
V7F C32 -3.935 -1.841 -3.867 ETKDGv3 20
V7F C33 -5.466 3.802 -0.386 ETKDGv3 21
V7F C34 -6.150 2.835 -1.006 ETKDGv3 22
V7F C35 -0.169 -3.478 2.025 ETKDGv3 23
V7F C36 -1.787 -2.506 -2.928 ETKDGv3 24
V7F C37 0.490 -3.563 0.712 ETKDGv3 25
V7F C38 -2.515 -2.198 -4.007 ETKDGv3 26
V7F C01 -2.349 1.923 0.698 ETKDGv3 27
V7F C02 -2.217 -2.778 0.879 ETKDGv3 28
V7F C03 -3.642 -2.381 0.985 ETKDGv3 29
V7F C04 -0.567 1.712 -2.401 ETKDGv3 30
V7F C05 1.868 0.822 -1.354 ETKDGv3 31
V7F C06 -3.408 3.999 -3.290 ETKDGv3 32
V7F C07 -4.344 -2.091 -0.109 ETKDGv3 33
V7F C08 -3.656 2.248 0.114 ETKDGv3 34
V7F C09 -2.399 -2.487 -1.567 ETKDGv3 35
V7F C10 -1.851 2.160 -2.953 ETKDGv3 36
V7F C27 -1.319 4.480 -2.070 ETKDGv3 37
V7F C28 -0.159 4.012 -1.589 ETKDGv3 38
V7F N01 -2.638 1.331 -3.574 ETKDGv3 39
V7F N02 -5.715 -1.731 0.031 ETKDGv3 40
V7F N03 -1.853 0.723 0.604 ETKDGv3 41
V7F N04 -4.286 -2.312 2.253 ETKDGv3 42
V7F N05 -4.409 1.230 -0.567 ETKDGv3 43
V7F N06 -0.169 0.338 -2.544 ETKDGv3 44
V7F RU01 143.852 -48.306 60.681 ETKDGv3 45
V7F H03 -0.169 -0.595 1.061 ETKDGv3 46
V7F H04 -5.230 3.368 -4.402 ETKDGv3 47
V7F H05 -1.920 -3.055 3.081 ETKDGv3 48
V7F H06 -4.531 1.054 -4.635 ETKDGv3 49
V7F H07 1.232 -1.137 -2.189 ETKDGv3 50
V7F H08 1.111 1.102 2.225 ETKDGv3 51
V7F H09 -6.117 0.695 -1.597 ETKDGv3 52
V7F H10 2.183 2.786 -0.688 ETKDGv3 53
V7F H11 0.179 3.472 2.430 ETKDGv3 54
V7F H25 -5.547 -1.546 -2.575 ETKDGv3 55
V7F H14 -3.801 5.575 0.956 ETKDGv3 56
V7F H15 0.336 -3.358 -1.342 ETKDGv3 57
V7F H16 -1.656 5.147 1.947 ETKDGv3 58
V7F H17 -4.518 -1.602 -4.747 ETKDGv3 59
V7F H18 -5.880 4.801 -0.326 ETKDGv3 60
V7F H19 -7.115 3.044 -1.449 ETKDGv3 61
V7F H20 0.387 -3.718 2.922 ETKDGv3 62
V7F H21 -0.750 -2.756 -3.081 ETKDGv3 63
V7F H22 1.526 -3.871 0.653 ETKDGv3 64
V7F H23 -2.061 -2.209 -4.990 ETKDGv3 65
V7F H01 2.804 0.458 -0.951 ETKDGv3 66
V7F H02 -3.722 5.030 -3.179 ETKDGv3 67
V7F H12 -1.579 5.521 -1.921 ETKDGv3 68
V7F H13 0.501 4.687 -1.058 ETKDGv3 69
#
