data_4IR
#
_chem_comp.id 4IR
_chem_comp.name
{N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III)
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C28 H45 Cl Ir N5 O4 S2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms
N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)
_chem_comp.pdbx_formal_charge 2
_chem_comp.pdbx_initial_date 2011-02-04
_chem_comp.pdbx_modified_date 2021-03-13
_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 807.488
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 4IR
_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 3PK2
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
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
4IR CL1 CL1 CL 0 0 N N N N N N 28.212 28.364 -16.481 28.212 28.364 -16.481 CL1 4IR 1
4IR IR1 IR1 IR 2 0 N N N N N N 28.790 26.237 -16.141 28.790 26.237 -16.141 IR1 4IR 2
4IR C1 C1 C 0 1 N N N N N N 15.414 29.475 -8.493 15.414 29.475 -8.493 C1 4IR 3
4IR N1 N1 N 0 1 N N N N N N 16.445 29.465 -7.502 16.445 29.465 -7.502 N1 4IR 4
4IR O1 O1 O 0 1 N N N N N N 14.036 29.399 -8.185 14.036 29.399 -8.185 O1 4IR 5
4IR S1 S1 S 0 1 N N N N N N 17.814 26.752 -8.597 17.814 26.752 -8.597 S1 4IR 6
4IR C2 C2 C 0 1 N N R N N N 17.711 29.327 -8.186 17.711 29.327 -8.186 C2 4IR 7
4IR N2 N2 N 0 1 N N N N N N 15.972 29.170 -9.778 15.972 29.170 -9.778 N2 4IR 8
4IR O2 O2 O 0 1 N N N N N N 19.682 26.065 -15.036 19.682 26.065 -15.036 O2 4IR 9
4IR S2 S2 S 0 1 N N N N N N 25.959 26.686 -15.459 25.959 26.686 -15.459 S2 4IR 10
4IR C3 C3 C 0 1 N N N N N N 18.417 28.103 -7.641 18.417 28.103 -7.641 C3 4IR 11
4IR N3 N3 N 0 1 N N N N N N 20.948 24.146 -14.127 20.948 24.146 -14.127 N3 4IR 12
4IR O3 O3 O 0 1 N N N N N N 26.136 26.566 -16.931 26.136 26.566 -16.931 O3 4IR 13
4IR C4 C4 C 0 1 N N S N N N 17.417 29.102 -9.675 17.417 29.102 -9.675 C4 4IR 14
4IR N4 N4 N 0 1 N N N N N N 27.181 25.993 -14.704 27.181 25.993 -14.704 N4 4IR 15
4IR O4 O4 O 0 1 N N N N N N 25.871 28.122 -15.075 25.871 28.122 -15.075 O4 4IR 16
4IR C5 C5 C 0 1 N N S N N N 17.988 27.740 -10.068 17.988 27.740 -10.068 C5 4IR 17
4IR N5 N5 N 0 1 N N N N N N 29.786 26.616 -14.227 29.786 26.616 -14.227 N5 4IR 18
4IR C6 C6 C 0 1 N N N N N N 17.320 27.081 -11.283 17.320 27.081 -11.283 C6 4IR 19
4IR C7 C7 C 0 1 N N N N N N 18.183 25.992 -11.925 18.183 25.992 -11.925 C7 4IR 20
4IR C8 C8 C 0 1 N N N N N N 17.514 25.357 -13.147 17.514 25.357 -13.147 C8 4IR 21
4IR C9 C9 C 0 1 N N N N N N 18.378 24.282 -13.810 18.378 24.282 -13.810 C9 4IR 22
4IR C10 C10 C 0 1 N N N N N N 19.713 24.890 -14.223 19.713 24.890 -14.223 C10 4IR 23
4IR C11 C11 C 0 1 Y N N N N N 22.141 24.703 -14.461 22.141 24.703 -14.461 C11 4IR 24
4IR C12 C12 C 0 1 Y N N N N N 22.349 26.050 -14.187 22.349 26.050 -14.187 C12 4IR 25
4IR C13 C13 C 0 1 Y N N N N N 23.558 26.657 -14.506 23.558 26.657 -14.506 C13 4IR 26
4IR C14 C14 C 0 1 Y N N N N N 23.162 23.951 -15.055 23.162 23.951 -15.055 C14 4IR 27
4IR C15 C15 C 0 1 Y N N N N N 24.388 24.563 -15.374 24.388 24.563 -15.374 C15 4IR 28
4IR C16 C16 C 0 1 Y N N N N N 24.588 25.926 -15.090 24.588 25.926 -15.090 C16 4IR 29
4IR C17 C17 C 0 1 N N N N N N 30.484 26.229 -17.399 30.484 26.229 -17.399 C17 4IR 30
4IR C18 C18 C 0 1 N N N N N N 30.327 24.913 -16.707 30.327 24.913 -16.707 C18 4IR 31
4IR C19 C19 C 0 1 N N N N N N 28.986 24.355 -17.062 28.986 24.355 -17.062 C19 4IR 32
4IR C20 C20 C -1 1 N N N N N N 28.320 25.323 -17.980 28.320 25.323 -17.980 C20 4IR 33
4IR C21 C21 C 0 1 N N N N N N 29.247 26.479 -18.186 29.247 26.479 -18.186 C21 4IR 34
4IR C22 C22 C 0 1 N N N N N N 31.674 27.172 -17.284 31.674 27.172 -17.284 C22 4IR 35
4IR C23 C23 C 0 1 N N N N N N 31.325 24.273 -15.752 31.325 24.273 -15.752 C23 4IR 36
4IR C24 C24 C 0 1 N N N N N N 28.387 23.058 -16.535 28.387 23.058 -16.535 C24 4IR 37
4IR C25 C25 C 0 1 N N N N N N 26.913 25.191 -18.547 26.913 25.191 -18.547 C25 4IR 38
4IR C26 C26 C 0 1 N N N N N N 28.951 27.729 -19.004 28.951 27.729 -19.004 C26 4IR 39
4IR C27 C27 C 0 1 N N N N N N 27.452 26.622 -13.388 27.452 26.622 -13.388 C27 4IR 40
4IR C28 C28 C 0 1 N N N N N N 28.936 26.839 -13.080 28.936 26.839 -13.080 C28 4IR 41
4IR HN1 HN1 H 0 1 N N N N N N 16.314 29.540 -6.513 16.314 29.540 -6.514 HN1 4IR 42
4IR H2 H2 H 0 1 N N N N N N 18.338 30.221 -8.055 18.338 30.221 -8.055 H2 4IR 43
4IR HN2 HN2 H 0 1 N N N N N N 15.446 29.026 -10.616 15.446 29.026 -10.616 HN2 4IR 44
4IR H3 H3 H 0 1 N N N N N N 18.175 27.960 -6.577 18.175 27.961 -6.577 H3 4IR 45
4IR H3A H3A H 0 1 N N N N N N 19.506 28.202 -7.759 19.506 28.202 -7.759 H3A 4IR 46
4IR HN3 HN3 H 0 1 N N N N N N 20.924 23.199 -13.807 20.924 23.199 -13.807 HN3 4IR 47
4IR H4 H4 H 0 1 N N N N N N 17.893 29.894 -10.273 17.893 29.894 -10.273 H4 4IR 48
4IR HN4 HN4 H 0 1 N N N N N N 27.041 25.005 -14.634 27.041 25.005 -14.634 HN4 4IR 49
4IR H5 H5 H 0 1 N N N N N N 19.068 27.837 -10.255 19.068 27.837 -10.255 H5 4IR 50
4IR HN5 HN5 H 0 1 N N N N N N 30.359 27.427 -14.340 30.359 27.427 -14.340 HN5 4IR 51
4IR HN5A HN5A H 0 0 N N N N N N 30.364 25.825 -14.025 30.364 25.825 -14.026 HN5A 4IR 52
4IR H6 H6 H 0 1 N N N N N N 16.371 26.630 -10.959 16.371 26.630 -10.959 H6 4IR 53
4IR H6A H6A H 0 1 N N N N N N 17.119 27.857 -12.036 17.119 27.857 -12.036 H6A 4IR 54
4IR H7 H7 H 0 1 N N N N N N 19.138 26.438 -12.238 19.138 26.438 -12.238 H7 4IR 55
4IR H7A H7A H 0 1 N N N N N N 18.372 25.206 -11.179 18.372 25.206 -11.179 H7A 4IR 56
4IR H8 H8 H 0 1 N N N N N N 16.566 24.898 -12.829 16.566 24.898 -12.829 H8 4IR 57
4IR H8A H8A H 0 1 N N N N N N 17.310 26.147 -13.885 17.310 26.147 -13.885 H8A 4IR 58
4IR H9 H9 H 0 1 N N N N N N 18.553 23.461 -13.099 18.553 23.461 -13.099 H9 4IR 59
4IR H9A H9A H 0 1 N N N N N N 17.861 23.893 -14.699 17.861 23.893 -14.700 H9A 4IR 60
4IR H12 H12 H 0 1 N N N N N N 21.565 26.629 -13.723 21.565 26.629 -13.722 H12 4IR 61
4IR H13 H13 H 0 1 N N N N N N 23.700 27.707 -14.298 23.699 27.707 -14.298 H13 4IR 62
4IR H14 H14 H 0 1 N N N N N N 23.009 22.903 -15.268 23.009 22.903 -15.268 H14 4IR 63
4IR H15 H15 H 0 1 N N N N N N 25.175 23.986 -15.837 25.175 23.986 -15.837 H15 4IR 64
4IR H22 H22 H 0 1 N N N N N N 31.501 28.060 -17.909 31.500 28.060 -17.909 H22 4IR 68
4IR H22A H22A H 0 0 N N N N N N 31.797 27.481 -16.235 31.797 27.480 -16.235 H22A 4IR 69
4IR H22B H22B H 0 0 N N N N N N 32.584 26.657 -17.624 32.584 26.656 -17.624 H22B 4IR 70
4IR H23 H23 H 0 1 N N N N N N 30.932 23.306 -15.404 30.932 23.306 -15.404 H23 4IR 71
4IR H23A H23A H 0 0 N N N N N N 32.281 24.114 -16.273 32.281 24.114 -16.273 H23A 4IR 72
4IR H23B H23B H 0 0 N N N N N N 31.484 24.937 -14.889 31.484 24.937 -14.889 H23B 4IR 73
4IR H24 H24 H 0 1 N N N N N N 27.389 22.909 -16.974 27.389 22.910 -16.974 H24 4IR 74
4IR H24A H24A H 0 0 N N N N N N 29.038 22.215 -16.811 29.038 22.215 -16.811 H24A 4IR 75
4IR H24B H24B H 0 0 N N N N N N 28.302 23.112 -15.440 28.302 23.112 -15.440 H24B 4IR 76
4IR H25 H25 H 0 1 N N N N N N 26.695 26.055 -19.192 26.695 26.055 -19.192 H25 4IR 77
4IR H25A H25A H 0 0 N N N N N N 26.841 24.265 -19.137 26.841 24.265 -19.137 H25A 4IR 78
4IR H25B H25B H 0 0 N N N N N N 26.187 25.157 -17.721 26.187 25.157 -17.722 H25B 4IR 79
4IR H26 H26 H 0 1 N N N N N N 27.962 27.633 -19.477 27.962 27.633 -19.476 H26 4IR 80
4IR H26A H26A H 0 0 N N N N N N 28.958 28.609 -18.344 28.958 28.609 -18.344 H26A 4IR 81
4IR H26B H26B H 0 0 N N N N N N 29.719 27.848 -19.782 29.719 27.848 -19.782 H26B 4IR 82
4IR H27 H27 H 0 1 N N N N N N 26.950 27.601 -13.365 26.950 27.601 -13.365 H27 4IR 83
4IR H27A H27A H 0 0 N N N N N N 27.030 25.975 -12.605 27.030 25.975 -12.605 H27A 4IR 84
4IR H28 H28 H 0 1 N N N N N N 29.234 26.144 -12.281 29.234 26.144 -12.281 H28 4IR 85
4IR H28A H28A H 0 0 N N N N N N 29.075 27.874 -12.736 29.075 27.874 -12.736 H28A 4IR 86
#
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
4IR C1 N1 SING N N 1
4IR C1 O1 DOUB N N 2
4IR C1 N2 SING N N 3
4IR N1 C2 SING N N 4
4IR N1 HN1 SING N N 5
4IR S1 C3 SING N N 6
4IR S1 C5 SING N N 7
4IR C2 C3 SING N N 8
4IR C2 C4 SING N N 9
4IR C2 H2 SING N N 10
4IR N2 C4 SING N N 11
4IR N2 HN2 SING N N 12
4IR O2 C10 DOUB N N 13
4IR S2 O3 DOUB N N 14
4IR S2 N4 SING N N 15
4IR S2 O4 DOUB N N 16
4IR S2 C16 SING N N 17
4IR C3 H3 SING N N 18
4IR C3 H3A SING N N 19
4IR N3 C10 SING N N 20
4IR N3 C11 SING N N 21
4IR N3 HN3 SING N N 22
4IR C4 C5 SING N N 23
4IR C4 H4 SING N N 24
4IR N4 C27 SING N N 25
4IR N4 HN4 SING N N 26
4IR C5 C6 SING N N 27
4IR C5 H5 SING N N 28
4IR N5 C28 SING N N 29
4IR N5 HN5 SING N N 30
4IR N5 HN5A SING N N 31
4IR C6 C7 SING N N 32
4IR C6 H6 SING N N 33
4IR C6 H6A SING N N 34
4IR C7 C8 SING N N 35
4IR C7 H7 SING N N 36
4IR C7 H7A SING N N 37
4IR C8 C9 SING N N 38
4IR C8 H8 SING N N 39
4IR C8 H8A SING N N 40
4IR C9 C10 SING N N 41
4IR C9 H9 SING N N 42
4IR C9 H9A SING N N 43
4IR C11 C12 DOUB Y N 44
4IR C11 C14 SING Y N 45
4IR C12 C13 SING Y N 46
4IR C12 H12 SING N N 47
4IR C13 C16 DOUB Y N 48
4IR C13 H13 SING N N 49
4IR C14 C15 DOUB Y N 50
4IR C14 H14 SING N N 51
4IR C15 C16 SING Y N 52
4IR C15 H15 SING N N 53
4IR C17 C18 SING N N 54
4IR C17 C21 DOUB N N 55
4IR C17 C22 SING N N 56
4IR C18 C19 DOUB N N 57
4IR C18 C23 SING N N 58
4IR C19 C20 SING N N 60
4IR C19 C24 SING N N 61
4IR C20 C21 SING N N 63
4IR C20 C25 SING N N 64
4IR C21 C26 SING N N 66
4IR C22 H22 SING N N 67
4IR C22 H22A SING N N 68
4IR C22 H22B SING N N 69
4IR C23 H23 SING N N 70
4IR C23 H23A SING N N 71
4IR C23 H23B SING N N 72
4IR C24 H24 SING N N 73
4IR C24 H24A SING N N 74
4IR C24 H24B SING N N 75
4IR C25 H25 SING N N 76
4IR C25 H25A SING N N 77
4IR C25 H25B SING N N 78
4IR C26 H26 SING N N 79
4IR C26 H26A SING N N 80
4IR C26 H26B SING N N 81
4IR C27 C28 SING N N 82
4IR C27 H27 SING N N 83
4IR C27 H27A SING N N 84
4IR C28 H28 SING N N 85
4IR C28 H28A SING N N 86
4IR IR1 CL1 SING N N 87
4IR IR1 N4 SING N N 88
4IR IR1 N5 SING N N 89
4IR IR1 C21 SING N N 90
4IR IR1 C17 SING N N 91
4IR IR1 C18 SING N N 92
4IR IR1 C19 SING N N 93
4IR IR1 C20 SING N N 94
#
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
4IR SMILES ACDLabs 12.01 Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C
4IR InChI InChI 1.03 InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);6-8H,1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;6-,7+,8-;;/m0.../s1
4IR InChIKey InChI 1.03 OPJZDGOSRZOXTM-DYKJULMGSA-M
4IR SMILES_CANONICAL CACTVS 3.385 CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)|[C@@H]1(C)C|4(=C|5(C)[C@@H]2|6C)C
4IR SMILES CACTVS 3.385 CC12|[Ir++]|3|4|5|6(|NCCN|3[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)(Cl)|[CH]1(C)C|4(=C|5(C)[CH]2|6C)C
4IR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C
4IR SMILES "OpenEye OEToolkits" 1.7.6 C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C
#
_pdbx_chem_comp_identifier.comp_id 4IR
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program ACDLabs
_pdbx_chem_comp_identifier.program_version 12.01
_pdbx_chem_comp_identifier.identifier
"[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(2+)"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4IR 'Create component' 2011-02-04 RCSB
4IR 'Modify aromatic_flag' 2011-06-04 RCSB
4IR 'Modify descriptor' 2011-06-04 RCSB
4IR 'Other modification' 2018-06-29 RCSB
4IR 'Modify synonyms' 2021-03-13 RCSB
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id 4IR
_pdbx_chem_comp_synonyms.name
N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)
_pdbx_chem_comp_synonyms.provenance PDB
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id 4IR
_pdbe_chem_comp_synonyms.name
'N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)'
_pdbe_chem_comp_synonyms.provenance wwPDB
_pdbe_chem_comp_synonyms.type ?
#
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
4IR CL1 Cl 16.761 16.821 1
4IR IR1 Ir 15.302 15.940 2
4IR C1 C -17.665 -8.448 3
4IR N1 N -17.812 -9.940 4
4IR O1 O -18.789 -7.452 5
4IR S1 S -14.211 -11.505 6
4IR C2 C -16.435 -10.535 7
4IR N2 N -16.202 -8.120 8
4IR O2 O -7.562 -7.745 9
4IR S2 S 1.308 -5.126 10
4IR C3 C -15.674 -11.833 11
4IR N3 N -6.239 -10.002 12
4IR O3 O 2.039 -6.504 13
4IR C4 C -15.441 -9.417 14
4IR N4 N 13.503 4.807 15
4IR O4 O 0.354 -3.975 16
4IR C5 C -14.063 -10.012 17
4IR N5 N 14.945 1.741 18
4IR C6 C -12.769 -9.253 19
4IR C7 C -11.464 -9.998 20
4IR C8 C -10.163 -9.246 21
4IR C9 C -8.859 -9.999 22
4IR C10 C -7.557 -9.249 23
4IR C11 C -4.953 -9.228 24
4IR C12 C -3.619 -9.923 25
4IR C13 C -2.339 -9.115 26
4IR C14 C -5.008 -7.724 27
4IR C15 C -3.731 -6.915 28
4IR C16 C -2.398 -7.610 29
4IR C17 C 15.041 17.729 30
4IR C18 C 14.079 16.884 31
4IR C19 C 13.725 15.650 32
4IR C20 C 13.799 17.460 33
4IR C21 C 13.426 16.626 34
4IR C22 C 16.390 17.799 35
4IR C23 C 14.724 19.731 36
4IR C24 C 13.042 14.916 37
4IR C25 C 11.458 20.245 38
4IR C26 C 11.386 16.852 39
4IR C27 C 15.809 3.821 40
4IR C28 C 15.864 1.853 41
#
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
4IR C1 N1 SINGLE NONE 1
4IR C1 O1 DOUBLE NONE 2
4IR C1 N2 SINGLE NONE 3
4IR N1 C2 SINGLE NONE 4
4IR S1 C3 SINGLE NONE 5
4IR S1 C5 SINGLE NONE 6
4IR C2 C3 SINGLE NONE 7
4IR C2 C4 SINGLE NONE 8
4IR N2 C4 SINGLE NONE 9
4IR O2 C10 DOUBLE NONE 10
4IR S2 O3 DOUBLE NONE 11
4IR S2 N4 SINGLE NONE 12
4IR S2 O4 DOUBLE NONE 13
4IR S2 C16 SINGLE NONE 14
4IR N3 C10 SINGLE NONE 15
4IR N3 C11 SINGLE NONE 16
4IR C4 C5 SINGLE NONE 17
4IR N4 C27 SINGLE NONE 18
4IR C5 C6 SINGLE NONE 19
4IR N5 C28 SINGLE NONE 20
4IR C6 C7 SINGLE NONE 21
4IR C7 C8 SINGLE NONE 22
4IR C8 C9 SINGLE NONE 23
4IR C9 C10 SINGLE NONE 24
4IR C11 C12 DOUBLE NONE 25
4IR C11 C14 SINGLE NONE 26
4IR C12 C13 SINGLE NONE 27
4IR C13 C16 DOUBLE NONE 28
4IR C14 C15 DOUBLE NONE 29
4IR C15 C16 SINGLE NONE 30
4IR C17 C18 SINGLE NONE 31
4IR C17 C21 DOUBLE NONE 32
4IR C17 C22 SINGLE NONE 33
4IR C18 C19 SINGLE NONE 34
4IR C18 C23 SINGLE NONE 35
4IR C19 C20 SINGLE NONE 36
4IR C19 C24 SINGLE NONE 37
4IR C20 C21 SINGLE NONE 38
4IR C20 C25 SINGLE NONE 39
4IR C21 C26 SINGLE NONE 40
4IR C27 C28 SINGLE NONE 41
4IR IR1 CL1 SINGLE NONE 42
4IR IR1 N4 SINGLE NONE 43
4IR IR1 N5 SINGLE NONE 44
4IR IR1 C21 SINGLE NONE 45
4IR IR1 C17 SINGLE NONE 46
4IR IR1 C18 SINGLE NONE 47
4IR IR1 C19 SINGLE NONE 48
4IR IR1 C20 SINGLE NONE 49
#
_pdbe_chem_comp_substructure.comp_id 4IR
_pdbe_chem_comp_substructure.substructure_name amide
_pdbe_chem_comp_substructure.id F1
_pdbe_chem_comp_substructure.substructure_type fragment
_pdbe_chem_comp_substructure.substructure_smiles CC(N)=O
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
_pdbe_chem_comp_substructure.substructure_inchikeys DLFVBJFMPXGRIB-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
4IR N3 F1 1
4IR C10 F1 1
4IR O2 F1 1
4IR C9 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id 4IR
#
_pdbe_chem_comp_external_mappings.comp_id 4IR
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PDBe
_pdbe_chem_comp_external_mappings.resource_id 4IR
#
