data_D7C
#
_chem_comp.id D7C
_chem_comp.name
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 H19 N7 O"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2019-07-12
_chem_comp.pdbx_modified_date 2019-08-09
_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 361.400
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code D7C
_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 6KE0
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
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
D7C C10 C1 C 0 1 Y N N N N N 26.907 4.229 56.403 6.053 2.638 -0.231 C10 D7C 1
D7C C11 C2 C 0 1 Y N N N N N 26.763 4.631 55.091 6.786 1.470 -0.077 C11 D7C 2
D7C C9 C3 C 0 1 Y N N N N N 25.887 4.335 57.323 4.677 2.606 -0.229 C9 D7C 3
D7C C12 C4 C 0 1 Y N N N N N 25.591 5.163 54.601 6.145 0.259 0.080 C12 D7C 4
D7C C8 C5 C 0 1 Y N N N N N 24.689 4.862 56.863 4.012 1.386 -0.076 C8 D7C 5
D7C C7 C6 C 0 1 Y N N N N N 24.581 5.255 55.534 4.759 0.208 0.085 C7 D7C 6
D7C C16 C7 C 0 1 Y N N N N N 19.874 4.258 59.376 -1.739 0.421 0.007 C16 D7C 7
D7C C19 C8 C 0 1 Y N N N N N 18.650 3.556 60.909 -3.787 0.521 0.722 C19 D7C 8
D7C C5 C9 C 0 1 Y N N N N N 22.719 5.584 56.659 2.593 -0.270 0.132 C5 D7C 9
D7C C22 C10 C 0 1 Y N N N N N 16.325 2.003 60.645 -6.164 0.359 -0.563 C22 D7C 10
D7C C21 C11 C 0 1 Y N N N N N 17.002 2.371 59.557 -5.016 0.256 -1.280 C21 D7C 11
D7C C23 C12 C 0 1 Y N N N N N 16.929 2.493 61.913 -6.091 0.535 0.824 C23 D7C 12
D7C C13 C13 C 0 1 N N N N N N 20.436 5.548 57.331 0.270 -0.984 0.213 C13 D7C 13
D7C C1 C14 C 0 1 N N N N N N 22.458 6.263 54.430 3.726 -2.269 0.406 C1 D7C 14
D7C C2 C15 C 0 1 N N S N N N 21.260 6.665 55.254 2.213 -2.545 0.440 C2 D7C 15
D7C C25 C16 C 0 1 N N N N N N 16.575 1.987 58.175 -5.062 0.051 -2.772 C25 D7C 16
D7C C26 C17 C 0 1 N N N N N N 16.214 2.117 63.173 -7.357 0.627 1.637 C26 D7C 17
D7C C27 C18 C 0 1 N N N N N N 21.289 8.166 55.402 1.815 -3.476 -0.707 C27 D7C 18
D7C C15 C19 C 0 1 N N N N N N 20.945 4.923 58.618 -0.232 0.422 0.014 C15 D7C 19
D7C N6 N1 N 0 1 Y N N N N N 23.521 5.075 57.563 2.703 1.035 -0.033 N6 D7C 20
D7C N18 N2 N 0 1 Y N N N N N 19.746 4.273 60.740 -2.508 0.571 1.077 N18 D7C 21
D7C N17 N3 N 0 1 Y N N N N N 18.930 3.580 58.724 -2.490 0.277 -1.058 N17 D7C 22
D7C N24 N4 N 0 1 Y N N N N N 18.006 3.212 62.048 -4.924 0.619 1.421 N24 D7C 23
D7C N4 N5 N 0 1 Y N N N N N 23.299 5.707 55.456 3.835 -0.816 0.217 N4 D7C 24
D7C N20 N6 N 0 1 Y N N N N N 18.140 3.128 59.706 -3.823 0.341 -0.632 N20 D7C 25
D7C N3 N7 N 0 1 N N N N N N 21.457 6.059 56.550 1.595 -1.227 0.252 N3 D7C 26
D7C O14 O1 O 0 1 N N N N N N 19.251 5.601 57.017 -0.518 -1.898 0.337 O14 D7C 27
D7C H1 H1 H 0 1 N N N N N N 27.853 3.816 56.720 6.566 3.581 -0.350 H1 D7C 28
D7C H2 H2 H 0 1 N N N N N N 27.603 4.524 54.421 7.865 1.510 -0.081 H2 D7C 29
D7C H3 H3 H 0 1 N N N N N N 26.014 4.024 58.349 4.113 3.519 -0.345 H3 D7C 30
D7C H4 H4 H 0 1 N N N N N N 25.474 5.480 53.575 6.720 -0.647 0.199 H4 D7C 31
D7C H5 H5 H 0 1 N N N N N N 15.425 1.407 60.609 -7.123 0.289 -1.055 H5 D7C 32
D7C H6 H6 H 0 1 N N N N N N 22.196 5.514 53.668 4.185 -2.556 1.352 H6 D7C 33
D7C H7 H7 H 0 1 N N N N N N 22.928 7.131 53.944 4.191 -2.805 -0.421 H7 D7C 34
D7C H8 H8 H 0 1 N N N N N N 20.325 6.332 54.780 1.926 -2.979 1.398 H8 D7C 35
D7C H9 H9 H 0 1 N N N N N N 17.039 1.028 57.900 -5.077 -1.017 -2.992 H9 D7C 36
D7C H10 H10 H 0 1 N N N N N N 15.480 1.886 58.144 -5.961 0.517 -3.176 H10 D7C 37
D7C H11 H11 H 0 1 N N N N N N 16.892 2.765 57.464 -4.182 0.504 -3.229 H11 D7C 38
D7C H12 H12 H 0 1 N N N N N N 16.750 2.535 64.038 -7.654 -0.370 1.961 H12 D7C 39
D7C H13 H13 H 0 1 N N N N N N 15.190 2.519 63.147 -7.183 1.257 2.509 H13 D7C 40
D7C H14 H14 H 0 1 N N N N N N 16.176 1.021 63.260 -8.149 1.062 1.027 H14 D7C 41
D7C H15 H15 H 0 1 N N N N N N 20.426 8.493 56.000 2.350 -4.421 -0.611 H15 D7C 42
D7C H16 H16 H 0 1 N N N N N N 22.219 8.467 55.906 0.741 -3.661 -0.669 H16 D7C 43
D7C H17 H17 H 0 1 N N N N N N 21.244 8.633 54.407 2.069 -3.010 -1.659 H17 D7C 44
D7C H18 H18 H 0 1 N N N N N N 21.717 4.180 58.369 0.135 0.808 -0.938 H18 D7C 45
D7C H19 H19 H 0 1 N N N N N N 21.385 5.712 59.245 0.127 1.055 0.825 H19 D7C 46
#
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
D7C C1 C2 SING N N 1
D7C C1 N4 SING N N 2
D7C C12 C11 DOUB Y N 3
D7C C12 C7 SING Y N 4
D7C C11 C10 SING Y N 5
D7C C2 C27 SING N N 6
D7C C2 N3 SING N N 7
D7C N4 C7 SING Y N 8
D7C N4 C5 SING Y N 9
D7C C7 C8 DOUB Y N 10
D7C C10 C9 DOUB Y N 11
D7C N3 C5 SING N N 12
D7C N3 C13 SING N N 13
D7C C5 N6 DOUB Y N 14
D7C C8 C9 SING Y N 15
D7C C8 N6 SING Y N 16
D7C O14 C13 DOUB N N 17
D7C C13 C15 SING N N 18
D7C C25 C21 SING N N 19
D7C C15 C16 SING N N 20
D7C N17 C16 DOUB Y N 21
D7C N17 N20 SING Y N 22
D7C C16 N18 SING Y N 23
D7C C21 N20 SING Y N 24
D7C C21 C22 DOUB Y N 25
D7C N20 C19 SING Y N 26
D7C C22 C23 SING Y N 27
D7C N18 C19 DOUB Y N 28
D7C C19 N24 SING Y N 29
D7C C23 N24 DOUB Y N 30
D7C C23 C26 SING N N 31
D7C C10 H1 SING N N 32
D7C C11 H2 SING N N 33
D7C C9 H3 SING N N 34
D7C C12 H4 SING N N 35
D7C C22 H5 SING N N 36
D7C C1 H6 SING N N 37
D7C C1 H7 SING N N 38
D7C C2 H8 SING N N 39
D7C C25 H9 SING N N 40
D7C C25 H10 SING N N 41
D7C C25 H11 SING N N 42
D7C C26 H12 SING N N 43
D7C C26 H13 SING N N 44
D7C C26 H14 SING N N 45
D7C C27 H15 SING N N 46
D7C C27 H16 SING N N 47
D7C C27 H17 SING N N 48
D7C C15 H18 SING N N 49
D7C C15 H19 SING N N 50
#
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
D7C InChI InChI 1.03 InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
D7C InChIKey InChI 1.03 FWIWLYXORKTJJN-ZDUSSCGKSA-N
D7C SMILES_CANONICAL CACTVS 3.385 C[C@H]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
D7C SMILES CACTVS 3.385 C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
D7C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)C
D7C SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4CC3C)C
#
_pdbx_chem_comp_identifier.comp_id D7C
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version 2.0.7
_pdbx_chem_comp_identifier.identifier
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D7C 'Create component' 2019-07-12 PDBJ
D7C 'Initial release' 2019-08-14 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 '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
D7C C10 C 3.483 2.744 1
D7C C11 C 3.000 1.258 2
D7C C9 C 5.014 3.057 3
D7C C12 C 4.054 0.105 4
D7C C8 C 6.041 1.880 5
D7C C7 C 5.577 0.454 6
D7C C16 C 13.176 -0.509 7
D7C C19 C 15.129 0.909 8
D7C C5 C 8.005 0.454 9
D7C C22 C 18.063 0.281 10
D7C C21 C 17.057 -0.832 11
D7C C23 C 17.602 1.708 12
D7C C13 C 10.636 0.035 13
D7C C1 C 7.255 -1.845 14
D7C C2 C 8.747 -1.844 15
D7C C25 C 17.518 -2.260 16
D7C C26 C 18.608 2.821 17
D7C C27 C 9.628 -3.057 18
D7C C15 C 11.749 -0.971 19
D7C N6 N 7.541 1.880 20
D7C N18 N 13.638 0.908 21
D7C N17 N 14.380 -1.389 22
D7C N24 N 16.135 2.022 23
D7C N4 N 6.791 -0.428 24
D7C N20 N 15.591 -0.518 25
D7C N3 N 9.209 -0.426 26
D7C O14 O 10.950 1.502 27
#
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
D7C C1 C2 SINGLE NONE 1
D7C C1 N4 SINGLE NONE 2
D7C C12 C11 SINGLE NONE 3
D7C C12 C7 DOUBLE NONE 4
D7C C11 C10 DOUBLE NONE 5
D7C C2 C27 SINGLE BEGINWEDGE 6
D7C C2 N3 SINGLE NONE 7
D7C N4 C7 SINGLE NONE 8
D7C N4 C5 SINGLE NONE 9
D7C C7 C8 SINGLE NONE 10
D7C C10 C9 SINGLE NONE 11
D7C N3 C5 SINGLE NONE 12
D7C N3 C13 SINGLE NONE 13
D7C C5 N6 DOUBLE NONE 14
D7C C8 C9 DOUBLE NONE 15
D7C C8 N6 SINGLE NONE 16
D7C O14 C13 DOUBLE NONE 17
D7C C13 C15 SINGLE NONE 18
D7C C25 C21 SINGLE NONE 19
D7C C15 C16 SINGLE NONE 20
D7C N17 C16 DOUBLE NONE 21
D7C N17 N20 SINGLE NONE 22
D7C C16 N18 SINGLE NONE 23
D7C C21 N20 SINGLE NONE 24
D7C C21 C22 DOUBLE NONE 25
D7C N20 C19 SINGLE NONE 26
D7C C22 C23 SINGLE NONE 27
D7C N18 C19 DOUBLE NONE 28
D7C C19 N24 SINGLE NONE 29
D7C C23 N24 DOUBLE NONE 30
D7C C23 C26 SINGLE NONE 31
#
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
D7C MurckoScaffold S1 scaffold O=C(Cc1nc2ncccn2n1)N1CCn2c1nc1ccccc12 InChI=1S/C16H13N7O/c24-14(10-13-19-15-17-6-3-7-23(15)20-13)22-9-8-21-12-5-2-1-4-11(12)18-16(21)22/h1-7H,8-10H2 FCRNIYHEEVHWNW-UHFFFAOYSA-N
D7C amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
D7C benzimidazole F2 fragment 'c1ccc2[nH]cnc2c1' InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) HYZJCKYKOHLVJF-UHFFFAOYSA-N
D7C imidazole F3 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
D7C phenyl F4 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
D7C pyrimidine F5 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
D7C Z57170606 F6 fragment CC(=O)N1CCn2c1nc1ccccc12 InChI=1S/C11H11N3O/c1-8(15)13-6-7-14-10-5-3-2-4-9(10)12-11(13)14/h2-5H,6-7H2,1H3 QFNWLBRZNUSEDA-UHFFFAOYSA-N
D7C Z2467208649 F7 fragment 'CC(C)Nc1nc2ccccc2[nH]1' InChI=1S/C10H13N3/c1-7(2)11-10-12-8-5-3-4-6-9(8)13-10/h3-7H,1-2H3,(H2,11,12,13) KRNAPWQWOXYDPY-UHFFFAOYSA-N
D7C Z68639747 F8 fragment CCn1c(NC(C)=O)nc2ccccc21 InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15) CTAOPYAHPUKQBH-UHFFFAOYSA-N
D7C Z29077827 F9 fragment CCCn1c(NC(=O)CC)nc2ccccc21 InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17) KFQGOQCGYCFOQG-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
D7C C10 S1 1
D7C C11 S1 1
D7C C9 S1 1
D7C C12 S1 1
D7C C8 S1 1
D7C C7 S1 1
D7C C16 S1 1
D7C C19 S1 1
D7C C5 S1 1
D7C C22 S1 1
D7C C21 S1 1
D7C C23 S1 1
D7C C13 S1 1
D7C C1 S1 1
D7C C2 S1 1
D7C C15 S1 1
D7C N6 S1 1
D7C N18 S1 1
D7C N17 S1 1
D7C N24 S1 1
D7C N4 S1 1
D7C N20 S1 1
D7C N3 S1 1
D7C O14 S1 1
D7C N3 F1 1
D7C C13 F1 1
D7C O14 F1 1
D7C C15 F1 1
D7C C8 F2 1
D7C N6 F2 1
D7C C5 F2 1
D7C N4 F2 1
D7C C7 F2 1
D7C C12 F2 1
D7C C11 F2 1
D7C C10 F2 1
D7C C9 F2 1
D7C C8 F3 1
D7C C7 F3 1
D7C N4 F3 1
D7C C5 F3 1
D7C N6 F3 1
D7C C10 F4 1
D7C C11 F4 1
D7C C12 F4 1
D7C C7 F4 1
D7C C8 F4 1
D7C C9 F4 1
D7C C22 F5 1
D7C C21 F5 1
D7C N20 F5 1
D7C C19 F5 1
D7C N24 F5 1
D7C C23 F5 1
D7C C15 F6 1
D7C C13 F6 1
D7C O14 F6 1
D7C N3 F6 1
D7C C2 F6 1
D7C C1 F6 1
D7C N4 F6 1
D7C C5 F6 1
D7C N6 F6 1
D7C C8 F6 1
D7C C9 F6 1
D7C C10 F6 1
D7C C11 F6 1
D7C C12 F6 1
D7C C7 F6 1
D7C C1 F7 1
D7C C2 F7 1
D7C C27 F7 1
D7C N3 F7 1
D7C C5 F7 1
D7C N4 F7 1
D7C C7 F7 1
D7C C12 F7 1
D7C C11 F7 1
D7C C10 F7 1
D7C C9 F7 1
D7C C8 F7 1
D7C N6 F7 1
D7C C2 F8 1
D7C C1 F8 1
D7C N4 F8 1
D7C C5 F8 1
D7C N3 F8 1
D7C C13 F8 1
D7C O14 F8 1
D7C C15 F8 1
D7C N6 F8 1
D7C C8 F8 1
D7C C9 F8 1
D7C C10 F8 1
D7C C11 F8 1
D7C C12 F8 1
D7C C7 F8 1
D7C C27 F9 1
D7C C2 F9 1
D7C C1 F9 1
D7C N4 F9 1
D7C C5 F9 1
D7C N3 F9 1
D7C C13 F9 1
D7C O14 F9 1
D7C C15 F9 1
D7C C16 F9 1
D7C N6 F9 1
D7C C8 F9 1
D7C C9 F9 1
D7C C10 F9 1
D7C C11 F9 1
D7C C12 F9 1
D7C C7 F9 1
#
_pdbe_chem_comp_rdkit_properties.comp_id D7C
_pdbe_chem_comp_rdkit_properties.exactmw 361.165
_pdbe_chem_comp_rdkit_properties.amw 361.409
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 8
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 5
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 7
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27
_pdbe_chem_comp_rdkit_properties.NumAtoms 46
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.316
_pdbe_chem_comp_rdkit_properties.NumRings 5
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 4
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 4
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 181.719
_pdbe_chem_comp_rdkit_properties.tpsa 81.210
_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.881
_pdbe_chem_comp_rdkit_properties.CrippenMR 95.710
_pdbe_chem_comp_rdkit_properties.chi0v 13.039
_pdbe_chem_comp_rdkit_properties.chi1v 7.258
_pdbe_chem_comp_rdkit_properties.chi2v 3.598
_pdbe_chem_comp_rdkit_properties.chi3v 3.598
_pdbe_chem_comp_rdkit_properties.chi4v 2.520
_pdbe_chem_comp_rdkit_properties.chi0n 32.039
_pdbe_chem_comp_rdkit_properties.chi1n 16.758
_pdbe_chem_comp_rdkit_properties.chi2n 3.598
_pdbe_chem_comp_rdkit_properties.chi3n 3.598
_pdbe_chem_comp_rdkit_properties.chi4n 2.520
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -3.290
_pdbe_chem_comp_rdkit_properties.kappa1 5.605
_pdbe_chem_comp_rdkit_properties.kappa2 5.602
_pdbe_chem_comp_rdkit_properties.kappa3 2.400
_pdbe_chem_comp_rdkit_properties.Phi 1.163
#
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
D7C UniChem ChEMBL CHEMBL4559232
D7C UniChem PubChem 138857397
D7C UniChem BindingDb 50521879
#
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
D7C C10 -6.085 2.260 1.922 ETKDGv3 1
D7C C11 -6.808 1.227 1.429 ETKDGv3 2
D7C C9 -4.602 2.285 1.771 ETKDGv3 3
D7C C12 -6.130 0.095 0.737 ETKDGv3 4
D7C C8 -4.030 1.232 1.185 ETKDGv3 5
D7C C7 -4.800 0.140 0.667 ETKDGv3 6
D7C C16 1.751 0.469 -0.133 ETKDGv3 7
D7C C19 3.516 -0.699 0.024 ETKDGv3 8
D7C C5 -2.660 -0.073 0.154 ETKDGv3 9
D7C C22 6.152 0.116 -0.273 ETKDGv3 10
D7C C21 5.189 0.961 -0.689 ETKDGv3 11
D7C C23 5.795 -1.235 0.280 ETKDGv3 12
D7C C13 -0.484 0.202 -1.146 ETKDGv3 13
D7C C1 -3.962 -1.343 -1.286 ETKDGv3 14
D7C C2 -2.502 -1.251 -1.838 ETKDGv3 15
D7C C25 5.513 2.340 -1.176 ETKDGv3 16
D7C C26 6.884 -2.148 0.743 ETKDGv3 17
D7C C27 -1.846 -2.631 -1.926 ETKDGv3 18
D7C C15 0.306 0.845 -0.040 ETKDGv3 19
D7C N6 -2.678 1.081 0.767 ETKDGv3 20
D7C N18 2.267 -0.795 0.330 ETKDGv3 21
D7C N17 2.655 1.252 -0.645 ETKDGv3 22
D7C N24 4.546 -1.592 0.441 ETKDGv3 23
D7C N4 -3.897 -0.747 0.039 ETKDGv3 24
D7C N20 3.835 0.518 -0.585 ETKDGv3 25
D7C N3 -1.765 -0.401 -0.892 ETKDGv3 26
D7C O14 -0.024 0.209 -2.320 ETKDGv3 27
D7C H1 -6.585 3.084 2.414 ETKDGv3 28
D7C H2 -7.886 1.224 1.531 ETKDGv3 29
D7C H3 -4.017 3.136 2.093 ETKDGv3 30
D7C H4 -6.691 -0.726 0.311 ETKDGv3 31
D7C H5 7.193 0.413 -0.318 ETKDGv3 32
D7C H6 -4.647 -0.750 -1.932 ETKDGv3 33
D7C H7 -4.337 -2.387 -1.215 ETKDGv3 34
D7C H8 -2.512 -0.779 -2.845 ETKDGv3 35
D7C H9 6.458 2.336 -1.760 ETKDGv3 36
D7C H10 4.700 2.714 -1.833 ETKDGv3 37
D7C H11 5.621 3.023 -0.308 ETKDGv3 38
D7C H12 7.229 -1.831 1.749 ETKDGv3 39
D7C H13 7.739 -2.112 0.036 ETKDGv3 40
D7C H14 6.518 -3.196 0.799 ETKDGv3 41
D7C H15 -1.817 -3.111 -0.924 ETKDGv3 42
D7C H16 -0.808 -2.536 -2.308 ETKDGv3 43
D7C H17 -2.418 -3.279 -2.623 ETKDGv3 44
D7C H18 -0.070 0.511 0.949 ETKDGv3 45
D7C H19 0.193 1.948 -0.104 ETKDGv3 46
#