data_KOK # _chem_comp.id KOK _chem_comp.name "(2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-20 _chem_comp.pdbx_modified_date 2018-11-16 _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 214.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ZHR _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.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 KOK OAB O1 O 0 1 N N N -23.903 14.965 -18.047 -0.617 1.925 -0.154 OAB KOK 1 KOK CAA C1 C 0 1 N N N -24.386 15.208 -19.125 -0.873 0.740 -0.078 CAA KOK 2 KOK NAG N1 N 0 1 N N N -25.638 15.681 -19.313 0.126 -0.165 -0.054 NAG KOK 3 KOK CAF C2 C 0 1 N N N -26.114 15.956 -20.693 -0.057 -1.619 -0.077 CAF KOK 4 KOK CAE C3 C 0 1 N N N -27.503 16.596 -20.490 1.363 -2.204 -0.034 CAE KOK 5 KOK CAD C4 C 0 1 Y N N -27.713 16.566 -19.002 2.272 -0.996 0.010 CAD KOK 6 KOK CAC C5 C 0 1 Y N N -26.596 16.009 -18.367 1.488 0.146 -0.010 CAC KOK 7 KOK CAK C6 C 0 1 Y N N -26.563 15.874 -16.994 2.110 1.396 0.018 CAK KOK 8 KOK CAJ C7 C 0 1 Y N N -27.642 16.297 -16.227 3.485 1.487 0.060 CAJ KOK 9 KOK CAI C8 C 0 1 Y N N -28.770 16.860 -16.851 4.259 0.341 0.076 CAI KOK 10 KOK CAH C9 C 0 1 Y N N -28.795 16.996 -18.249 3.650 -0.900 0.059 CAH KOK 11 KOK H2 H2 H 0 1 N N N -26.194 15.024 -21.272 -0.626 -1.942 0.796 H2 KOK 12 KOK H3 H3 H 0 1 N N N -27.514 17.630 -20.864 1.497 -2.814 0.859 H3 KOK 13 KOK H4 H4 H 0 1 N N N -25.698 15.439 -16.515 1.512 2.295 0.006 H4 KOK 14 KOK H5 H5 H 0 1 N N N -27.614 16.194 -15.152 3.960 2.457 0.082 H5 KOK 15 KOK H6 H6 H 0 1 N N N -29.612 17.186 -16.259 5.336 0.415 0.109 H6 KOK 16 KOK H7 H7 H 0 1 N N N -29.654 17.434 -18.736 4.252 -1.796 0.069 H7 KOK 17 KOK N1 N2 N 0 1 Y N N ? ? ? -2.155 0.330 -0.012 N1 KOK 18 KOK C2 C10 C 0 1 Y N N ? ? ? -3.266 1.122 0.076 C2 KOK 19 KOK C1 C11 C 0 1 Y N N ? ? ? -4.330 0.295 0.118 C1 KOK 20 KOK N3 N3 N 0 1 Y N N ? ? ? -3.903 -0.968 0.059 N3 KOK 21 KOK N2 N4 N 0 1 Y N N ? ? ? -2.618 -0.994 -0.026 N2 KOK 22 KOK H1 H1 H 0 1 N N N ? ? ? -3.286 2.201 0.107 H1 KOK 23 KOK H8 H8 H 0 1 N N N ? ? ? -5.362 0.605 0.189 H8 KOK 24 KOK H9 H9 H 0 1 N N N -25.435 16.651 -21.209 -0.564 -1.922 -0.993 H9 KOK 25 KOK H10 H10 H 0 1 N N N -28.280 16.012 -21.005 1.559 -2.794 -0.930 H10 KOK 26 # 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 KOK CAF CAE SING N N 1 KOK CAF NAG SING N N 2 KOK CAE CAD SING N N 3 KOK NAG CAA SING N N 4 KOK NAG CAC SING N N 5 KOK CAA OAB DOUB N N 6 KOK CAD CAC DOUB Y N 7 KOK CAD CAH SING Y N 8 KOK CAC CAK SING Y N 9 KOK CAH CAI DOUB Y N 10 KOK CAK CAJ DOUB Y N 11 KOK CAI CAJ SING Y N 12 KOK CAF H2 SING N N 13 KOK CAE H3 SING N N 14 KOK CAK H4 SING N N 15 KOK CAJ H5 SING N N 16 KOK CAI H6 SING N N 17 KOK CAH H7 SING N N 18 KOK CAA N1 SING N N 19 KOK N1 C2 SING Y N 20 KOK C2 C1 DOUB Y N 21 KOK C1 N3 SING Y N 22 KOK N3 N2 DOUB Y N 23 KOK N2 N1 SING Y N 24 KOK C2 H1 SING N N 25 KOK C1 H8 SING N N 26 KOK CAF H9 SING N N 27 KOK CAE H10 SING N N 28 # 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 KOK SMILES ACDLabs 12.01 "O=C(n1ccnn1)N2c3c(CC2)cccc3" KOK InChI InChI 1.03 "InChI=1S/C11H10N4O/c16-11(15-8-6-12-13-15)14-7-5-9-3-1-2-4-10(9)14/h1-4,6,8H,5,7H2" KOK InChIKey InChI 1.03 YHDLKWQIQYNPEK-UHFFFAOYSA-N KOK SMILES_CANONICAL CACTVS 3.385 "O=C(n1ccnn1)N2CCc3ccccc23" KOK SMILES CACTVS 3.385 "O=C(n1ccnn1)N2CCc3ccccc23" KOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN2C(=O)n3ccnn3" KOK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN2C(=O)n3ccnn3" # 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 KOK "SYSTEMATIC NAME" ACDLabs 12.01 "(2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone" KOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,3-dihydroindol-1-yl(1,2,3-triazol-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KOK "Create component" 2018-03-20 PDBJ KOK "Modify formula" 2018-04-26 PDBJ KOK "Initial release" 2018-11-21 RCSB #