data_7CP
#
_chem_comp.id 7CP
_chem_comp.name
"(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C18 H18 Cl2 N4 O"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2007-11-30
_chem_comp.pdbx_modified_date 2011-06-04
_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 377.268
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 7CP
_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 3BHY
_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
7CP C1L C1L C 0 1 N N N N N N 14.741 19.528 31.148 -2.703 -0.305 -1.402 C1L 7CP 1
7CP C1J C1J C 0 1 N N N N N N 14.207 18.200 31.670 -3.905 0.470 -1.946 C1J 7CP 2
7CP N1W N1W N 0 1 N N N N N N 13.664 18.331 33.028 -5.146 -0.122 -1.427 N1W 7CP 3
7CP C1A C1A C 0 1 N N N N N N 14.786 18.488 33.977 -5.298 -1.510 -1.882 C1A 7CP 4
7CP C1K C1K C 0 1 N N N N N N 12.682 19.428 33.150 -5.201 -0.039 0.038 C1K 7CP 5
7CP C1M C1M C 0 1 N N N N N N 13.265 20.766 32.698 -4.035 -0.827 0.639 C1M 7CP 6
7CP C1Y C1Y C 0 1 N N N N N N 13.723 20.673 31.250 -2.713 -0.241 0.131 C1Y 7CP 7
7CP N1N N1N N 0 1 N N N N N N 12.560 20.302 30.419 -2.612 1.154 0.553 N1N 7CP 8
7CP C1O C1O C 0 1 N N N N N N 12.454 20.572 29.073 -1.435 1.818 0.572 C1O 7CP 9
7CP O1D O1D O 0 1 N N N N N N 11.449 20.176 28.486 -1.389 3.022 0.740 O1D 7CP 10
7CP C1R C1R C 0 1 Y N N N N N 13.516 21.229 28.451 -0.211 1.021 0.380 C1R 7CP 11
7CP N1X N1X N 0 1 Y N N N N N 13.890 21.411 27.178 1.084 1.425 0.172 N1X 7CP 12
7CP C1B C1B C 0 1 N N N N N N 13.189 20.848 26.021 1.548 2.812 0.100 C1B 7CP 13
7CP C1U C1U C 0 1 Y N N N N N 15.022 22.113 27.109 1.868 0.313 0.046 C1U 7CP 14
7CP C1Q C1Q C 0 1 Y N N N N N 15.802 22.601 26.054 3.235 0.167 -0.186 C1Q 7CP 15
7CP CL1F CL1F CL 0 0 N N N N N N 15.408 22.213 24.410 4.276 1.544 -0.373 CL1F 7CP 16
7CP C1P C1P C 0 1 Y N N N N N 16.955 23.341 26.434 3.726 -1.127 -0.262 C1P 7CP 17
7CP CL1E CL1E CL 0 0 N N N N N N 18.151 23.991 25.368 5.421 -1.367 -0.550 CL1E 7CP 18
7CP C1H C1H C 0 1 Y N N N N N 17.255 23.619 27.754 2.906 -2.236 -0.114 C1H 7CP 19
7CP C1I C1I C 0 1 Y N N N N N 16.449 23.184 28.757 1.560 -2.125 0.116 C1I 7CP 20
7CP C1T C1T C 0 1 Y N N N N N 15.356 22.444 28.411 1.030 -0.827 0.199 C1T 7CP 21
7CP C1S C1S C 0 1 Y N N N N N 14.432 21.897 29.250 -0.261 -0.352 0.417 C1S 7CP 22
7CP C1V C1V C 0 1 N N R N N N 14.385 21.932 30.772 -1.554 -1.085 0.669 C1V 7CP 23
7CP C1G C1G C 0 1 N N N N N N 13.594 23.076 31.216 -1.727 -1.297 2.115 C1G 7CP 24
7CP N1C N1C N 0 1 N N N N N N 12.992 23.962 31.629 -1.862 -1.460 3.231 N1C 7CP 25
7CP H1L H1L H 0 1 N N N N N N 15.626 19.800 31.742 -2.764 -1.344 -1.723 H1L 7CP 26
7CP H1LA H1LA H 0 0 N N N N N N 14.976 19.391 30.082 -1.782 0.141 -1.779 H1LA 7CP 27
7CP H1J H1J H 0 1 N N N N N N 13.406 17.853 31.001 -3.840 1.511 -1.630 H1J 7CP 28
7CP H1JA H1JA H 0 0 N N N N N N 15.039 17.481 31.699 -3.907 0.419 -3.035 H1JA 7CP 29
7CP H1A H1A H 0 1 N N N N N N 15.734 18.527 33.421 -4.454 -2.103 -1.529 H1A 7CP 30
7CP H1AA H1AA H 0 0 N N N N N N 14.656 19.420 34.547 -6.224 -1.924 -1.484 H1AA 7CP 31
7CP H1AB H1AB H 0 0 N N N N N N 14.802 17.634 34.670 -5.328 -1.534 -2.972 H1AB 7CP 32
7CP H1K H1K H 0 1 N N N N N N 11.811 19.193 32.521 -5.130 1.004 0.346 H1K 7CP 33
7CP H1KA H1KA H 0 0 N N N N N N 12.399 19.518 34.209 -6.143 -0.459 0.390 H1KA 7CP 34
7CP H1M H1M H 0 1 N N N N N N 12.494 21.546 32.786 -4.070 -0.757 1.727 H1M 7CP 35
7CP H1MA H1MA H 0 0 N N N N N N 14.127 21.017 33.334 -4.109 -1.873 0.339 H1MA 7CP 36
7CP HN1N HN1N H 0 0 N N N N N N 11.801 19.824 30.862 -3.417 1.619 0.830 HN1N 7CP 37
7CP H1B H1B H 0 1 N N N N N N 12.127 20.707 26.268 1.826 3.156 1.096 H1B 7CP 38
7CP H1BA H1BA H 0 0 N N N N N N 13.278 21.536 25.168 2.414 2.872 -0.560 H1BA 7CP 39
7CP H1BB H1BB H 0 0 N N N N N N 13.636 19.878 25.758 0.749 3.442 -0.292 H1BB 7CP 40
7CP H1H H1H H 0 1 N N N N N N 18.141 24.189 27.991 3.344 -3.221 -0.182 H1H 7CP 41
7CP H1I H1I H 0 1 N N N N N N 16.665 23.415 29.790 0.933 -2.997 0.229 H1I 7CP 42
7CP H1V H1V H 0 1 N N N N N N 15.405 22.016 31.175 -1.534 -2.047 0.157 H1V 7CP 43
#
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
7CP C1L C1J SING N N 1
7CP C1L C1Y SING N N 2
7CP C1J N1W SING N N 3
7CP N1W C1A SING N N 4
7CP N1W C1K SING N N 5
7CP C1K C1M SING N N 6
7CP C1M C1Y SING N N 7
7CP C1Y N1N SING N N 8
7CP C1Y C1V SING N N 9
7CP N1N C1O SING N N 10
7CP C1O O1D DOUB N N 11
7CP C1O C1R SING N N 12
7CP C1R N1X SING Y N 13
7CP C1R C1S DOUB Y N 14
7CP N1X C1B SING N N 15
7CP N1X C1U SING Y N 16
7CP C1U C1Q DOUB Y N 17
7CP C1U C1T SING Y N 18
7CP C1Q CL1F SING N N 19
7CP C1Q C1P SING Y N 20
7CP C1P CL1E SING N N 21
7CP C1P C1H DOUB Y N 22
7CP C1H C1I SING Y N 23
7CP C1I C1T DOUB Y N 24
7CP C1T C1S SING Y N 25
7CP C1S C1V SING N N 26
7CP C1V C1G SING N N 27
7CP C1G N1C TRIP N N 28
7CP C1L H1L SING N N 29
7CP C1L H1LA SING N N 30
7CP C1J H1J SING N N 31
7CP C1J H1JA SING N N 32
7CP C1A H1A SING N N 33
7CP C1A H1AA SING N N 34
7CP C1A H1AB SING N N 35
7CP C1K H1K SING N N 36
7CP C1K H1KA SING N N 37
7CP C1M H1M SING N N 38
7CP C1M H1MA SING N N 39
7CP N1N HN1N SING N N 40
7CP C1B H1B SING N N 41
7CP C1B H1BA SING N N 42
7CP C1B H1BB SING N N 43
7CP C1H H1H SING N N 44
7CP C1I H1I SING N N 45
7CP C1V H1V SING N N 46
#
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
7CP SMILES ACDLabs 10.04 "N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3"
7CP SMILES_CANONICAL CACTVS 3.341 "CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N"
7CP SMILES CACTVS 3.341 "CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N"
7CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C"
7CP SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C"
7CP InChI InChI 1.03 InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
7CP InChIKey InChI 1.03 XGUIMGJMQKZRGM-LLVKDONJSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
7CP "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
7CP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7CP 'Create component' 2007-11-30 RCSB
7CP 'Modify aromatic_flag' 2011-06-04 RCSB
7CP 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id 7CP
_pdbe_chem_comp_drugbank_details.drugbank_id DB07242
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name
"(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile"
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number ?
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
_pdbe_chem_comp_drugbank_classification.comp_id 7CP
_pdbe_chem_comp_drugbank_classification.drugbank_id DB07242
_pdbe_chem_comp_drugbank_classification.parent 'Beta carbolines'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Indoles and derivatives'
_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
7CP DB07242 'Death-associated protein kinase 3' Humans O43293 unknown 1
7CP DB07242 'Serine/threonine-protein kinase pim-1' Humans P11309 unknown 2
#
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
7CP C1L C 6.812 -2.123 1
7CP C1J C 6.812 -3.623 2
7CP N1W N 8.111 -4.373 3
7CP C1A C 8.111 -5.873 4
7CP C1K C 9.410 -3.623 5
7CP C1M C 9.410 -2.123 6
7CP C1Y C 8.111 -1.373 7
7CP N1N N 9.410 -0.623 8
7CP C1O C 9.410 0.877 9
7CP O1D O 10.709 1.627 10
7CP C1R C 8.111 1.627 11
7CP N1X N 7.797 3.085 12
7CP C1B C 8.799 4.201 13
7CP C1U C 6.314 3.239 14
7CP C1Q C 5.422 4.511 15
7CP CL1F Cl 6.049 5.873 16
7CP C1P C 3.876 4.361 17
7CP CL1E Cl 3.000 5.579 18
7CP C1H C 3.243 2.943 19
7CP C1I C 4.165 1.693 20
7CP C1T C 5.707 1.878 21
7CP C1S C 6.812 0.877 22
7CP C1V C 6.812 -0.623 23
7CP C1G C 5.513 -1.373 24
7CP N1C N 4.214 -2.123 25
#
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
7CP C1L C1J SINGLE NONE 1
7CP C1L C1Y SINGLE NONE 2
7CP C1J N1W SINGLE NONE 3
7CP N1W C1A SINGLE NONE 4
7CP N1W C1K SINGLE NONE 5
7CP C1K C1M SINGLE NONE 6
7CP C1M C1Y SINGLE NONE 7
7CP C1Y N1N SINGLE NONE 8
7CP C1Y C1V SINGLE NONE 9
7CP N1N C1O SINGLE NONE 10
7CP C1O O1D DOUBLE NONE 11
7CP C1O C1R SINGLE NONE 12
7CP C1R N1X SINGLE NONE 13
7CP C1R C1S DOUBLE NONE 14
7CP N1X C1B SINGLE NONE 15
7CP N1X C1U SINGLE NONE 16
7CP C1U C1Q DOUBLE NONE 17
7CP C1U C1T SINGLE NONE 18
7CP C1Q CL1F SINGLE NONE 19
7CP C1Q C1P SINGLE NONE 20
7CP C1P CL1E SINGLE NONE 21
7CP C1P C1H DOUBLE NONE 22
7CP C1H C1I SINGLE NONE 23
7CP C1I C1T DOUBLE NONE 24
7CP C1T C1S SINGLE NONE 25
7CP C1S C1V SINGLE NONE 26
7CP C1V C1G SINGLE BEGINDASH 27
7CP C1G N1C TRIPLE NONE 28
#
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
7CP MurckoScaffold S1 scaffold 'O=C1NC2(CCNCC2)Cc2c1[nH]c1ccccc21' InChI=1S/C15H17N3O/c19-14-13-11(10-3-1-2-4-12(10)17-13)9-15(18-14)5-7-16-8-6-15/h1-4,16-17H,5-9H2,(H,18,19) HPQDGZCGUUXLGN-UHFFFAOYSA-N
7CP amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
7CP indole F2 fragment 'c1ccc2[nH]ccc2c1' InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N
7CP phenyl F3 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
7CP pyrrole F4 fragment 'c1cc[nH]c1' InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H KAESVJOAVNADME-UHFFFAOYSA-N
7CP Z278081414 F5 fragment CC(=O)NC1CCNCC1.Cl 'InChI=1S/C7H14N2O.ClH/c1-6(10)9-7-2-4-8-5-3-7;/h7-8H,2-5H2,1H3,(H,9,10);1H' PWMUODAZHNQADN-UHFFFAOYSA-N
7CP Z1184857743 F6 fragment Cn1ccc2c1C(=O)NCC2 InChI=1S/C8H10N2O/c1-10-5-3-6-2-4-9-8(11)7(6)10/h3,5H,2,4H2,1H3,(H,9,11) LMPBEJNRWDIXKS-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
7CP C1L S1 1
7CP C1J S1 1
7CP N1W S1 1
7CP C1K S1 1
7CP C1M S1 1
7CP C1Y S1 1
7CP N1N S1 1
7CP C1O S1 1
7CP O1D S1 1
7CP C1R S1 1
7CP N1X S1 1
7CP C1U S1 1
7CP C1Q S1 1
7CP C1P S1 1
7CP C1H S1 1
7CP C1I S1 1
7CP C1T S1 1
7CP C1S S1 1
7CP C1V S1 1
7CP N1N F1 1
7CP C1O F1 1
7CP O1D F1 1
7CP C1R F1 1
7CP C1U F2 1
7CP C1T F2 1
7CP C1S F2 1
7CP C1R F2 1
7CP N1X F2 1
7CP C1I F2 1
7CP C1H F2 1
7CP C1P F2 1
7CP C1Q F2 1
7CP C1U F3 1
7CP C1Q F3 1
7CP C1P F3 1
7CP C1H F3 1
7CP C1I F3 1
7CP C1T F3 1
7CP C1R F4 1
7CP C1S F4 1
7CP C1T F4 1
7CP C1U F4 1
7CP N1X F4 1
7CP CL1F F5 1
7CP C1R F5 1
7CP C1O F5 1
7CP O1D F5 1
7CP N1N F5 1
7CP C1Y F5 1
7CP C1L F5 1
7CP C1J F5 1
7CP N1W F5 1
7CP C1K F5 1
7CP C1M F5 1
7CP CL1E F5 2
7CP C1R F5 2
7CP C1O F5 2
7CP O1D F5 2
7CP N1N F5 2
7CP C1Y F5 2
7CP C1L F5 2
7CP C1J F5 2
7CP N1W F5 2
7CP C1K F5 2
7CP C1M F5 2
7CP C1B F6 1
7CP N1X F6 1
7CP C1U F6 1
7CP C1T F6 1
7CP C1S F6 1
7CP C1V F6 1
7CP C1Y F6 1
7CP N1N F6 1
7CP C1O F6 1
7CP O1D F6 1
7CP C1R F6 1
#
_pdbe_chem_comp_rdkit_properties.comp_id 7CP
_pdbe_chem_comp_rdkit_properties.exactmw 376.086
_pdbe_chem_comp_rdkit_properties.amw 377.275
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 25
_pdbe_chem_comp_rdkit_properties.NumAtoms 43
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.444
_pdbe_chem_comp_rdkit_properties.NumRings 4
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1
_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 180.988
_pdbe_chem_comp_rdkit_properties.tpsa 61.060
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.762
_pdbe_chem_comp_rdkit_properties.CrippenMR 95.483
_pdbe_chem_comp_rdkit_properties.chi0v 13.465
_pdbe_chem_comp_rdkit_properties.chi1v 7.350
_pdbe_chem_comp_rdkit_properties.chi2v 4.510
_pdbe_chem_comp_rdkit_properties.chi3v 4.510
_pdbe_chem_comp_rdkit_properties.chi4v 3.080
_pdbe_chem_comp_rdkit_properties.chi0n 29.953
_pdbe_chem_comp_rdkit_properties.chi1n 15.542
_pdbe_chem_comp_rdkit_properties.chi2n 3.761
_pdbe_chem_comp_rdkit_properties.chi3n 3.761
_pdbe_chem_comp_rdkit_properties.chi4n 2.717
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.740
_pdbe_chem_comp_rdkit_properties.kappa1 5.884
_pdbe_chem_comp_rdkit_properties.kappa2 5.634
_pdbe_chem_comp_rdkit_properties.kappa3 2.213
_pdbe_chem_comp_rdkit_properties.Phi 1.326
#
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
7CP UniChem DrugBank DB07242
7CP UniChem ZINC ZINC000024963803
7CP UniChem PubChem 24851688
7CP UniChem 'Probes And Drugs' PD005426
#
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
7CP C1L -0.061 1.284 -2.757 ETKDGv3 1
7CP C1J 1.191 1.742 -3.522 ETKDGv3 2
7CP N1W 2.118 2.556 -2.691 ETKDGv3 3
7CP C1A 2.056 3.980 -3.057 ETKDGv3 4
7CP C1K 1.935 2.395 -1.230 ETKDGv3 5
7CP C1M 1.626 0.939 -0.856 ETKDGv3 6
7CP C1Y 0.308 0.415 -1.518 ETKDGv3 7
7CP N1N 0.556 -0.967 -1.971 ETKDGv3 8
7CP C1O 0.552 -2.050 -1.036 ETKDGv3 9
7CP O1D 1.165 -3.115 -1.306 ETKDGv3 10
7CP C1R -0.156 -1.868 0.240 ETKDGv3 11
7CP N1X -0.289 -2.850 1.290 ETKDGv3 12
7CP C1B -0.206 -4.301 1.115 ETKDGv3 13
7CP C1U -1.070 -2.186 2.289 ETKDGv3 14
7CP C1Q -1.440 -2.619 3.509 ETKDGv3 15
7CP CL1F -0.864 -4.138 4.190 ETKDGv3 16
7CP C1P -2.321 -1.728 4.323 ETKDGv3 17
7CP CL1E -2.876 -2.228 5.914 ETKDGv3 18
7CP C1H -2.711 -0.531 3.838 ETKDGv3 19
7CP C1I -2.249 -0.067 2.508 ETKDGv3 20
7CP C1T -1.440 -0.871 1.809 ETKDGv3 21
7CP C1S -0.779 -0.714 0.510 ETKDGv3 22
7CP C1V -0.900 0.412 -0.505 ETKDGv3 23
7CP C1G -1.053 1.719 0.163 ETKDGv3 24
7CP N1C -1.173 2.747 0.682 ETKDGv3 25
7CP H1L -0.626 2.192 -2.454 ETKDGv3 26
7CP H1LA -0.724 0.709 -3.442 ETKDGv3 27
7CP H1J 0.868 2.287 -4.438 ETKDGv3 28
7CP H1JA 1.745 0.850 -3.883 ETKDGv3 29
7CP H1A 1.028 4.381 -2.918 ETKDGv3 30
7CP H1AA 2.360 4.113 -4.117 ETKDGv3 31
7CP H1AB 2.765 4.569 -2.435 ETKDGv3 32
7CP H1K 2.872 2.698 -0.715 ETKDGv3 33
7CP H1KA 1.122 3.054 -0.855 ETKDGv3 34
7CP H1M 2.493 0.324 -1.188 ETKDGv3 35
7CP H1MA 1.585 0.843 0.251 ETKDGv3 36
7CP HN1N 0.935 -1.147 -2.929 ETKDGv3 37
7CP H1B -0.170 -4.579 0.045 ETKDGv3 38
7CP H1BA -1.113 -4.791 1.525 ETKDGv3 39
7CP H1BB 0.698 -4.688 1.629 ETKDGv3 40
7CP H1H -3.357 0.111 4.424 ETKDGv3 41
7CP H1I -2.565 0.895 2.136 ETKDGv3 42
7CP H1V -1.836 0.222 -1.074 ETKDGv3 43
#