data_HDD
#
_chem_comp.id HDD
_chem_comp.name "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C34 H32 Fe N4 O5"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms HEME
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2000-08-22
_chem_comp.pdbx_modified_date 2020-06-17
_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 632.487
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code HDD
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1GGJ
_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
HDD FE FE FE 0 0 N N N N N N -1.372 4.997 -8.363 -0.981 0.084 -0.437 FE HDD 1
HDD CHA CHA C 0 1 N N N N N N 1.937 5.951 -8.038 2.325 0.234 -0.549 CHA HDD 2
HDD CHB CHB C 0 1 N N N N N N -1.768 7.424 -10.772 -1.307 3.318 -1.126 CHB HDD 3
HDD CHC CHC C 0 1 N N N N N N -4.501 3.711 -8.970 -4.032 0.182 0.918 CHC HDD 4
HDD CHD CHD C 0 1 N N N N N N -0.984 2.863 -5.612 -0.781 -3.205 -0.136 CHD HDD 5
HDD NA "N A" N 0 1 Y N N N N N -0.087 6.296 -9.348 0.224 1.526 -0.489 NA HDD 6
HDD C1A C1A C 0 1 Y N N N N N 1.199 6.597 -8.974 1.573 1.458 -0.359 C1A HDD 7
HDD C2A C2A C 0 1 Y N N N N N 1.568 7.748 -9.842 2.062 2.723 -0.059 C2A HDD 8
HDD C3A C3A C 0 1 Y N N N N N 0.620 8.114 -10.701 1.004 3.598 -0.196 C3A HDD 9
HDD C4A C4A C 0 1 Y N N N N N -0.502 7.228 -10.312 -0.086 2.844 -0.637 C4A HDD 10
HDD CMA CMA C 0 1 N N N N N N 0.554 9.266 -11.719 1.032 5.088 0.015 CMA HDD 11
HDD CAA CAA C 0 1 N N N N N N 3.007 8.262 -9.885 3.474 3.062 0.336 CAA HDD 12
HDD CBA CBA C 0 1 N N N N N N 3.216 9.566 -8.987 3.612 2.982 1.858 CBA HDD 13
HDD CGA CGA C 0 1 N N N N N N 4.682 9.963 -9.340 5.026 3.322 2.253 CGA HDD 14
HDD O1A O1A O 0 1 N N N N N N 5.443 9.609 -8.422 5.840 3.599 1.405 O1A HDD 15
HDD O2A O2A O 0 1 N N N N N N 4.810 10.242 -10.561 5.381 3.316 3.548 O2A HDD 16
HDD NB "N B" N 0 1 Y N N N N N -2.810 5.478 -9.643 -2.424 1.280 -0.502 NB HDD 17
HDD C1B C1B C 0 1 Y N N N N N -2.754 6.459 -10.551 -2.426 2.539 -1.045 C1B HDD 18
HDD C2B C2B C 0 1 Y N N N N N -4.055 6.550 -11.258 -3.750 2.905 -1.389 C2B HDD 19
HDD C3B C3B C 0 1 Y N N N N N -4.746 5.614 -10.585 -4.573 2.032 -0.723 C3B HDD 20
HDD C4B C4B C 0 1 Y N N N N N -3.970 4.733 -9.744 -3.675 1.100 0.003 C4B HDD 21
HDD CMB CMB C 0 1 N N N N N N -4.588 7.847 -11.935 -4.162 4.027 -2.303 CMB HDD 22
HDD CAB CAB C 0 1 N N N N N N -6.242 5.252 -10.731 -6.043 2.016 -0.718 CAB HDD 23
HDD CBB CBB C 0 1 N N N N N N -7.064 6.198 -10.906 -6.695 1.029 -0.112 CBB HDD 24
HDD NC "N C" N 0 1 Y N N N N N -2.416 3.341 -7.640 -2.044 -1.168 0.486 NC HDD 25
HDD C1C C1C C 0 1 Y N N N N N -3.765 3.194 -7.940 -3.199 -0.920 1.155 C1C HDD 26
HDD C2C C2C C 0 1 Y N N N N N -4.307 2.223 -6.986 -3.455 -1.966 2.036 C2C HDD 27
HDD C3C C3C C 0 1 Y N N N N N -3.327 2.053 -6.068 -2.565 -2.988 1.683 C3C HDD 28
HDD C4C C4C C 0 1 Y N N N N N -2.171 2.893 -6.376 -1.776 -2.481 0.630 C4C HDD 29
HDD CMC CMC C 0 1 N N N N N N -5.737 1.617 -6.933 -4.530 -2.019 3.086 CMC HDD 30
HDD CAC CAC C 0 1 N N N N N N -3.343 1.371 -4.698 -2.464 -4.328 2.280 CAC HDD 31
HDD CBC CBC C 0 1 N N N N N N -4.451 0.828 -4.392 -2.387 -4.464 3.601 CBC HDD 32
HDD ND "N D" N 0 1 N N N N N N 0.309 4.433 -7.215 0.385 -1.184 -0.666 ND HDD 33
HDD C1D C1D C 0 1 N N N N N N 0.033 3.611 -6.138 0.192 -2.544 -0.736 C1D HDD 34
HDD C2D C2D C 0 1 N N S N N N 1.327 3.613 -5.289 1.320 -3.137 -1.574 C2D HDD 35
HDD C3D C3D C 0 1 N N R N N N 2.152 4.425 -5.806 2.459 -2.196 -1.191 C3D HDD 36
HDD C4D C4D C 0 1 N N N N N N 1.494 5.042 -7.021 1.725 -0.927 -0.753 C4D HDD 37
HDD CMD CMD C 0 1 N N N N N N 1.721 2.152 -4.934 1.006 -3.038 -3.059 CMD HDD 38
HDD CAD CAD C 0 1 N N N N N N 3.437 4.032 -6.622 3.371 -1.896 -2.381 CAD HDD 39
HDD CBD CBD C 0 1 N N N N N N 4.617 4.653 -5.894 4.762 -2.331 -1.886 CBD HDD 40
HDD CGD CGD C 0 1 N N N N N N 4.079 5.739 -5.080 4.557 -2.828 -0.473 CGD HDD 41
HDD O1D O1D O 0 1 N N N N N N 2.780 5.697 -5.156 3.269 -2.719 -0.123 O1D HDD 42
HDD O2D O2D O 0 1 N N N N N N 4.619 6.672 -4.565 5.436 -3.266 0.245 O2D HDD 43
HDD OND OND O 0 1 N N N N N N 1.046 4.145 -3.894 1.603 -4.471 -1.182 OND HDD 44
HDD HHA HHA H 0 1 N N N N N N 3.011 6.190 -8.111 3.410 0.274 -0.520 HHA HDD 45
HDD HHB HHB H 0 1 N N N N N N -1.992 8.355 -11.318 -1.364 4.302 -1.572 HHB HDD 46
HDD HHC HHC H 0 1 N N N N N N -5.508 3.309 -9.173 -4.955 0.292 1.471 HHC HDD 47
HDD HHD HHD H 0 1 N N N N N N -0.860 2.297 -4.673 -0.839 -4.283 -0.213 HHD HDD 48
HDD HMA1 1HMA H 0 0 N N N N N N -0.240 9.572 -12.438 1.278 5.584 -0.924 HMA1 HDD 49
HDD HMA2 2HMA H 0 0 N N N N N N 0.756 10.183 -11.118 0.053 5.425 0.358 HMA2 HDD 50
HDD HMA3 3HMA H 0 0 N N N N N N 1.466 9.137 -12.346 1.783 5.335 0.765 HMA3 HDD 51
HDD HAA1 1HAA H 0 0 N N N N N N 3.728 7.460 -9.602 4.161 2.354 -0.128 HAA1 HDD 52
HDD HAA2 2HAA H 0 0 N N N N N N 3.338 8.439 -10.934 3.713 4.072 0.002 HAA2 HDD 53
HDD HBA1 1HBA H 0 0 N N N N N N 2.458 10.370 -9.135 2.925 3.690 2.322 HBA1 HDD 54
HDD HBA2 2HBA H 0 0 N N N N N N 3.010 9.430 -7.899 3.373 1.973 2.192 HBA2 HDD 55
HDD H2A H2A H 0 1 N N N N N N 5.703 10.483 -10.776 6.288 3.534 3.801 H2A HDD 56
HDD HMB1 1HMB H 0 0 N N N N N N -5.565 7.915 -12.466 -4.231 3.656 -3.325 HMB1 HDD 57
HDD HMB2 2HMB H 0 0 N N N N N N -4.579 8.648 -11.159 -5.133 4.412 -1.990 HMB2 HDD 58
HDD HMB3 3HMB H 0 0 N N N N N N -3.802 8.190 -12.648 -3.422 4.825 -2.255 HMB3 HDD 59
HDD HAB HAB H 0 1 N N N N N N -6.747 4.271 -10.709 -6.593 2.806 -1.208 HAB HDD 60
HDD HBB1 1HBB H 0 0 N N N N N N -6.558 7.178 -10.927 -7.771 1.069 -0.021 HBB1 HDD 61
HDD HBB2 2HBB H 0 0 N N N N N N -8.131 5.939 -11.010 -6.150 0.188 0.291 HBB2 HDD 62
HDD HMC1 1HMC H 0 0 N N N N N N -6.149 0.878 -6.207 -5.435 -2.448 2.658 HMC1 HDD 63
HDD HMC2 2HMC H 0 0 N N N N N N -6.431 2.489 -6.900 -4.194 -2.636 3.919 HMC2 HDD 64
HDD HMC3 3HMC H 0 0 N N N N N N -5.913 1.176 -7.942 -4.739 -1.010 3.443 HMC3 HDD 65
HDD HAC HAC H 0 1 N N N N N N -2.556 1.270 -3.931 -2.451 -5.202 1.646 HAC HDD 66
HDD HBC1 1HBC H 0 0 N N N N N N -5.237 0.928 -5.158 -2.399 -3.590 4.235 HBC1 HDD 67
HDD HBC2 2HBC H 0 0 N N N N N N -4.462 0.336 -3.404 -2.313 -5.448 4.039 HBC2 HDD 68
HDD HMD1 1HMD H 0 0 N N N N N N 2.653 2.153 -4.322 1.000 -1.990 -3.360 HMD1 HDD 69
HDD HMD2 2HMD H 0 0 N N N N N N 0.890 1.602 -4.432 1.765 -3.576 -3.627 HMD2 HDD 70
HDD HMD3 3HMD H 0 0 N N N N N N 1.814 1.509 -5.840 0.027 -3.477 -3.253 HMD3 HDD 71
HDD HAD1 1HAD H 0 0 N N N N N N 3.542 2.932 -6.776 3.072 -2.478 -3.248 HAD1 HDD 72
HDD HAD2 2HAD H 0 0 N N N N N N 3.381 4.318 -7.698 3.361 -0.833 -2.609 HAD2 HDD 73
HDD HBD1 1HBD H 0 0 N N N N N N 5.211 3.914 -5.306 5.156 -3.129 -2.514 HBD1 HDD 74
HDD HBD2 2HBD H 0 0 N N N N N N 5.435 4.978 -6.577 5.447 -1.483 -1.891 HBD2 HDD 75
HDD HND HND H 0 1 N N N N N N 1.840 4.146 -3.372 0.797 -4.984 -1.335 HND HDD 76
#
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
HDD FE NA SING N N 1
HDD FE NB SING N N 2
HDD FE NC SING N N 3
HDD FE ND SING N N 4
HDD CHA C1A SING N N 5
HDD CHA C4D DOUB N N 6
HDD CHA HHA SING N N 7
HDD CHB C4A SING N N 8
HDD CHB C1B DOUB N N 9
HDD CHB HHB SING N N 10
HDD CHC C4B SING N N 11
HDD CHC C1C DOUB N N 12
HDD CHC HHC SING N N 13
HDD CHD C4C DOUB N N 14
HDD CHD C1D SING N N 15
HDD CHD HHD SING N N 16
HDD NA C1A SING Y N 17
HDD NA C4A SING Y N 18
HDD C1A C2A DOUB Y N 19
HDD C2A C3A SING Y N 20
HDD C2A CAA SING N N 21
HDD C3A C4A DOUB Y N 22
HDD C3A CMA SING N N 23
HDD CMA HMA1 SING N N 24
HDD CMA HMA2 SING N N 25
HDD CMA HMA3 SING N N 26
HDD CAA CBA SING N N 27
HDD CAA HAA1 SING N N 28
HDD CAA HAA2 SING N N 29
HDD CBA CGA SING N N 30
HDD CBA HBA1 SING N N 31
HDD CBA HBA2 SING N N 32
HDD CGA O1A DOUB N N 33
HDD CGA O2A SING N N 34
HDD O2A H2A SING N N 35
HDD NB C1B SING Y N 36
HDD NB C4B DOUB Y N 37
HDD C1B C2B SING Y N 38
HDD C2B C3B DOUB Y N 39
HDD C2B CMB SING N N 40
HDD C3B C4B SING Y N 41
HDD C3B CAB SING N N 42
HDD CMB HMB1 SING N N 43
HDD CMB HMB2 SING N N 44
HDD CMB HMB3 SING N N 45
HDD CAB CBB DOUB N N 46
HDD CAB HAB SING N N 47
HDD CBB HBB1 SING N N 48
HDD CBB HBB2 SING N N 49
HDD NC C1C SING Y N 50
HDD NC C4C SING Y N 51
HDD C1C C2C SING Y N 52
HDD C2C C3C DOUB Y N 53
HDD C2C CMC SING N N 54
HDD C3C C4C SING Y N 55
HDD C3C CAC SING N N 56
HDD CMC HMC1 SING N N 57
HDD CMC HMC2 SING N N 58
HDD CMC HMC3 SING N N 59
HDD CAC CBC DOUB N N 60
HDD CAC HAC SING N N 61
HDD CBC HBC1 SING N N 62
HDD CBC HBC2 SING N N 63
HDD ND C1D DOUB N N 64
HDD ND C4D SING N N 65
HDD C1D C2D SING N N 66
HDD C2D C3D SING N N 67
HDD C2D CMD SING N N 68
HDD C2D OND SING N N 69
HDD C3D C4D SING N N 70
HDD C3D CAD SING N N 71
HDD C3D O1D SING N N 72
HDD CMD HMD1 SING N N 73
HDD CMD HMD2 SING N N 74
HDD CMD HMD3 SING N N 75
HDD CAD CBD SING N N 76
HDD CAD HAD1 SING N N 77
HDD CAD HAD2 SING N N 78
HDD CBD CGD SING N N 79
HDD CBD HBD1 SING N N 80
HDD CBD HBD2 SING N N 81
HDD CGD O1D SING N N 82
HDD CGD O2D DOUB N N 83
HDD OND HND SING N N 84
#
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
HDD SMILES ACDLabs 10.04 O=C(O)CCc1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
HDD SMILES_CANONICAL CACTVS 3.341 Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9
HDD SMILES CACTVS 3.341 Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9
HDD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
HDD SMILES "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
HDD InChI InChI 1.03 InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34+;/m0./s1
HDD InChIKey InChI 1.03 UMGOPAWIGKFTRK-QQDQPIDJSA-N
#
_pdbx_chem_comp_identifier.comp_id HDD
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program ACDLabs
_pdbx_chem_comp_identifier.program_version 10.04
_pdbx_chem_comp_identifier.identifier
"{3-[(2R,5'S)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,12,14,16,18]nonaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HDD 'Create component' 2000-08-22 RCSB
HDD 'Modify descriptor' 2011-06-04 RCSB
HDD 'Modify synonyms' 2020-06-05 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id HDD
_pdbx_chem_comp_synonyms.name HEME
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id HDD
_pdbe_chem_comp_synonyms.name HEME
_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
HDD FE Fe 9.845 -0.681 1
HDD CHA C 12.417 1.828 2
HDD CHB C 12.464 -3.063 3
HDD CHC C 7.382 -3.063 4
HDD CHD C 7.335 1.828 5
HDD NA N 12.036 -0.642 6
HDD C1A C 12.843 0.499 7
HDD C2A C 14.222 0.118 8
HDD C3A C 14.222 -1.306 9
HDD C4A C 12.891 -1.687 10
HDD CMA C 15.419 -2.209 11
HDD CAA C 15.415 1.026 12
HDD CBA C 16.799 0.447 13
HDD CGA C 17.992 1.356 14
HDD O1A O 19.376 0.776 15
HDD O2A O 17.803 2.843 16
HDD NB N 9.900 -2.589 17
HDD C1B C 11.040 -3.445 18
HDD C2B C 10.612 -4.821 19
HDD C3B C 9.188 -4.821 20
HDD C4B C 8.759 -3.492 21
HDD CMB C 11.362 -6.120 22
HDD CAB C 8.305 -6.034 23
HDD CBB C 8.913 -7.405 24
HDD NC N 7.761 -0.642 25
HDD C1C C 6.954 -1.735 26
HDD C2C C 5.577 -1.354 27
HDD C3C C 5.577 0.070 28
HDD C4C C 6.954 0.452 29
HDD CMC C 4.383 -2.262 30
HDD CAC C 4.383 0.979 31
HDD CBC C 3.000 0.399 32
HDD ND N 9.852 1.306 33
HDD C1D C 8.711 2.209 34
HDD C2D C 9.140 3.585 35
HDD C3D C 10.564 3.585 36
HDD C4D C 11.040 2.257 37
HDD CMD C 7.710 4.040 38
HDD CAD C 12.064 3.608 39
HDD CBD C 12.506 5.041 40
HDD CGD C 11.279 5.905 41
HDD O1D O 10.079 5.005 42
HDD O2D O 11.257 7.405 43
HDD OND O 9.131 5.085 44
#
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
HDD FE NA SINGLE NONE 1
HDD FE NB SINGLE NONE 2
HDD FE NC SINGLE NONE 3
HDD FE ND SINGLE NONE 4
HDD CHA C1A SINGLE NONE 5
HDD CHA C4D DOUBLE NONE 6
HDD CHB C4A SINGLE NONE 7
HDD CHB C1B DOUBLE NONE 8
HDD CHC C4B DOUBLE NONE 9
HDD CHC C1C SINGLE NONE 10
HDD CHD C4C SINGLE NONE 11
HDD CHD C1D DOUBLE NONE 12
HDD NA C1A SINGLE NONE 13
HDD NA C4A SINGLE NONE 14
HDD C1A C2A DOUBLE NONE 15
HDD C2A C3A SINGLE NONE 16
HDD C2A CAA SINGLE NONE 17
HDD C3A C4A DOUBLE NONE 18
HDD C3A CMA SINGLE NONE 19
HDD CAA CBA SINGLE NONE 20
HDD CBA CGA SINGLE NONE 21
HDD CGA O1A DOUBLE NONE 22
HDD CGA O2A SINGLE NONE 23
HDD NB C1B SINGLE NONE 24
HDD NB C4B SINGLE NONE 25
HDD C1B C2B SINGLE NONE 26
HDD C2B C3B DOUBLE NONE 27
HDD C2B CMB SINGLE NONE 28
HDD C3B C4B SINGLE NONE 29
HDD C3B CAB SINGLE NONE 30
HDD CAB CBB DOUBLE NONE 31
HDD NC C1C SINGLE NONE 32
HDD NC C4C SINGLE NONE 33
HDD C1C C2C DOUBLE NONE 34
HDD C2C C3C SINGLE NONE 35
HDD C2C CMC SINGLE NONE 36
HDD C3C C4C DOUBLE NONE 37
HDD C3C CAC SINGLE NONE 38
HDD CAC CBC DOUBLE NONE 39
HDD ND C1D SINGLE NONE 40
HDD ND C4D SINGLE NONE 41
HDD C1D C2D SINGLE NONE 42
HDD C2D C3D SINGLE NONE 43
HDD C2D CMD SINGLE BEGINWEDGE 44
HDD C2D OND SINGLE NONE 45
HDD C3D C4D SINGLE NONE 46
HDD C3D CAD SINGLE BEGINWEDGE 47
HDD C3D O1D SINGLE NONE 48
HDD CAD CBD SINGLE NONE 49
HDD CBD CGD SINGLE NONE 50
HDD CGD O1D SINGLE NONE 51
HDD CGD O2D DOUBLE NONE 52
#
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
HDD MurckoScaffold S1 scaffold 'O=C1CC[C@@]2(CC3=Cc4ccc5n4[Fe@SP2]46N3C2=Cc2ccc(n24)C=c2ccc(n26)=C5)O1' 'InChI=1S/C23H16N4O2.Fe/c28-22-7-8-23(29-22)13-20-11-18-4-3-16(25-18)9-14-1-2-15(24-14)10-17-5-6-19(26-17)12-21(23)27-20;/h1-6,9-12H,7-8,13H2;/q-4;+4/t23-;/m0./s1' DCWJCZIWATXGMG-BQAIUKQQSA-N
HDD porphin-like F1 fragment C1~C~C2~C~C3~C~C~C(~C~C4~C~C~C(~C~C5~C~C~C(~C~C~1~N~2)~N~5)~N~4)~N~3 ? ?
HDD pyrrole F2 fragment 'c1cc[nH]c1' InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H KAESVJOAVNADME-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
HDD FE S1 1
HDD CHA S1 1
HDD CHB S1 1
HDD CHC S1 1
HDD CHD S1 1
HDD NA S1 1
HDD C1A S1 1
HDD C2A S1 1
HDD C3A S1 1
HDD C4A S1 1
HDD NB S1 1
HDD C1B S1 1
HDD C2B S1 1
HDD C3B S1 1
HDD C4B S1 1
HDD NC S1 1
HDD C1C S1 1
HDD C2C S1 1
HDD C3C S1 1
HDD C4C S1 1
HDD ND S1 1
HDD C1D S1 1
HDD C2D S1 1
HDD C3D S1 1
HDD C4D S1 1
HDD CAD S1 1
HDD CBD S1 1
HDD CGD S1 1
HDD O1D S1 1
HDD O2D S1 1
HDD C2A F1 1
HDD C3A F1 1
HDD C4A F1 1
HDD CHB F1 1
HDD C1B F1 1
HDD NB F1 1
HDD C4B F1 1
HDD C3B F1 1
HDD C2B F1 1
HDD CHC F1 1
HDD C1C F1 1
HDD NC F1 1
HDD C4C F1 1
HDD CHD F1 1
HDD C1D F1 1
HDD ND F1 1
HDD C4D F1 1
HDD CHA F1 1
HDD C1A F1 1
HDD NA F1 1
HDD C3D F1 1
HDD C2D F1 1
HDD C3C F1 1
HDD C2C F1 1
HDD C1A F2 1
HDD C2A F2 1
HDD C3A F2 1
HDD C4A F2 1
HDD NA F2 1
HDD C1B F2 2
HDD C2B F2 2
HDD C3B F2 2
HDD C4B F2 2
HDD NB F2 2
HDD C1C F2 3
HDD C2C F2 3
HDD C3C F2 3
HDD C4C F2 3
HDD NC F2 3
#
_pdbe_chem_comp_rdkit_properties.comp_id HDD
_pdbe_chem_comp_rdkit_properties.exactmw 632.172
_pdbe_chem_comp_rdkit_properties.amw 632.498
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 9
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 10
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 9
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 44
_pdbe_chem_comp_rdkit_properties.NumAtoms 76
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.294
_pdbe_chem_comp_rdkit_properties.NumRings 9
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 3
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 2
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 3
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 301.396
_pdbe_chem_comp_rdkit_properties.tpsa 101.860
_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.467
_pdbe_chem_comp_rdkit_properties.CrippenMR 160.254
_pdbe_chem_comp_rdkit_properties.chi0v 22.288
_pdbe_chem_comp_rdkit_properties.chi1v 14.121
_pdbe_chem_comp_rdkit_properties.chi2v 12.407
_pdbe_chem_comp_rdkit_properties.chi3v 12.407
_pdbe_chem_comp_rdkit_properties.chi4v 11.619
_pdbe_chem_comp_rdkit_properties.chi0n 53.184
_pdbe_chem_comp_rdkit_properties.chi1n 27.963
_pdbe_chem_comp_rdkit_properties.chi2n 7.782
_pdbe_chem_comp_rdkit_properties.chi3n 7.782
_pdbe_chem_comp_rdkit_properties.chi4n 6.062
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -4.241
_pdbe_chem_comp_rdkit_properties.kappa1 9.389
_pdbe_chem_comp_rdkit_properties.kappa2 7.692
_pdbe_chem_comp_rdkit_properties.kappa3 2.435
_pdbe_chem_comp_rdkit_properties.Phi 1.641
#
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
HDD UniChem PDBe HDD
HDD UniChem PubChem 11957373
#
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
HDD FE -0.632 0.273 0.143 ETKDGv3 1
HDD CHA 2.488 -0.987 0.987 ETKDGv3 2
HDD CHB 0.515 3.565 0.145 ETKDGv3 3
HDD CHC -3.630 1.498 -1.141 ETKDGv3 4
HDD CHD -1.919 -2.910 0.581 ETKDGv3 5
HDD NA 1.119 1.116 0.552 ETKDGv3 6
HDD C1A 2.331 0.466 0.895 ETKDGv3 7
HDD C2A 3.305 1.359 1.093 ETKDGv3 8
HDD C3A 2.725 2.684 0.848 ETKDGv3 9
HDD C4A 1.444 2.498 0.529 ETKDGv3 10
HDD CMA 3.444 4.003 0.859 ETKDGv3 11
HDD CAA 4.751 1.058 1.412 ETKDGv3 12
HDD CBA 5.548 0.687 0.154 ETKDGv3 13
HDD CGA 5.672 1.849 -0.782 ETKDGv3 14
HDD O1A 6.585 2.700 -0.616 ETKDGv3 15
HDD O2A 4.749 2.011 -1.811 ETKDGv3 16
HDD NB -1.387 2.079 -0.320 ETKDGv3 17
HDD C1B -0.748 3.355 -0.231 ETKDGv3 18
HDD C2B -1.662 4.412 -0.691 ETKDGv3 19
HDD C3B -2.785 3.830 -1.119 ETKDGv3 20
HDD C4B -2.667 2.384 -0.878 ETKDGv3 21
HDD CMB -1.380 5.890 -0.658 ETKDGv3 22
HDD CAB -3.979 4.506 -1.676 ETKDGv3 23
HDD CBB -3.896 5.463 -2.597 ETKDGv3 24
HDD NC -2.389 -0.553 -0.260 ETKDGv3 25
HDD C1C -3.537 0.070 -0.818 ETKDGv3 26
HDD C2C -4.530 -0.812 -0.948 ETKDGv3 27
HDD C3C -4.049 -2.085 -0.396 ETKDGv3 28
HDD C4C -2.783 -1.894 -0.022 ETKDGv3 29
HDD CMC -5.887 -0.543 -1.535 ETKDGv3 30
HDD CAC -4.798 -3.356 -0.289 ETKDGv3 31
HDD CBC -6.077 -3.399 0.076 ETKDGv3 32
HDD ND 0.125 -1.547 0.600 ETKDGv3 33
HDD C1D -0.603 -2.767 0.775 ETKDGv3 34
HDD C2D 0.268 -3.891 1.300 ETKDGv3 35
HDD C3D 1.717 -3.346 1.051 ETKDGv3 36
HDD C4D 1.490 -1.868 0.872 ETKDGv3 37
HDD CMD -0.032 -5.244 0.618 ETKDGv3 38
HDD CAD 2.500 -3.929 -0.171 ETKDGv3 39
HDD CBD 3.558 -4.869 0.419 ETKDGv3 40
HDD CGD 3.561 -4.487 1.845 ETKDGv3 41
HDD O1D 2.547 -3.614 2.174 ETKDGv3 42
HDD O2D 4.393 -4.914 2.687 ETKDGv3 43
HDD OND 0.031 -4.051 2.682 ETKDGv3 44
HDD HHA 3.477 -1.376 1.188 ETKDGv3 45
HDD HHB 0.895 4.577 0.134 ETKDGv3 46
HDD HHC -4.554 1.857 -1.571 ETKDGv3 47
HDD HHD -2.371 -3.860 0.830 ETKDGv3 48
HDD HMA1 2.923 4.710 1.538 ETKDGv3 49
HDD HMA2 3.461 4.425 -0.168 ETKDGv3 50
HDD HMA3 4.489 3.899 1.208 ETKDGv3 51
HDD HAA1 5.228 1.920 1.921 ETKDGv3 52
HDD HAA2 4.806 0.219 2.137 ETKDGv3 53
HDD HBA1 6.564 0.355 0.456 ETKDGv3 54
HDD HBA2 5.062 -0.163 -0.371 ETKDGv3 55
HDD H2A 4.804 2.805 -2.438 ETKDGv3 56
HDD HMB1 -2.319 6.477 -0.601 ETKDGv3 57
HDD HMB2 -0.786 6.148 0.242 ETKDGv3 58
HDD HMB3 -0.812 6.181 -1.566 ETKDGv3 59
HDD HAB -4.960 4.157 -1.382 ETKDGv3 60
HDD HBB1 -4.799 5.904 -3.000 ETKDGv3 61
HDD HBB2 -2.941 5.797 -2.981 ETKDGv3 62
HDD HMC1 -6.356 -1.487 -1.880 ETKDGv3 63
HDD HMC2 -6.535 -0.063 -0.773 ETKDGv3 64
HDD HMC3 -5.804 0.117 -2.423 ETKDGv3 65
HDD HAC -4.277 -4.290 -0.451 ETKDGv3 66
HDD HBC1 -6.580 -4.353 0.166 ETKDGv3 67
HDD HBC2 -6.626 -2.500 0.321 ETKDGv3 68
HDD HMD1 -0.960 -5.690 1.036 ETKDGv3 69
HDD HMD2 -0.184 -5.126 -0.476 ETKDGv3 70
HDD HMD3 0.789 -5.965 0.810 ETKDGv3 71
HDD HAD1 1.875 -4.442 -0.926 ETKDGv3 72
HDD HAD2 3.034 -3.120 -0.718 ETKDGv3 73
HDD HBD1 4.556 -4.701 -0.041 ETKDGv3 74
HDD HBD2 3.250 -5.931 0.312 ETKDGv3 75
HDD HND 0.157 -3.172 3.129 ETKDGv3 76
#
