data_9H6 # _chem_comp.id 9H6 _chem_comp.name "1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _chem_comp.pdbx_modified_date 2019-03-29 _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 364.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9H6 _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 5ZQQ _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 9H6 C10 C1 C 0 1 N N N 2.969 -11.741 -7.888 2.254 0.005 0.012 C10 9H6 1 9H6 C11 C2 C 0 1 N N N 3.067 -10.258 -7.512 2.820 -1.263 -0.581 C11 9H6 2 9H6 C14 C3 C 0 1 N N N 2.944 -8.757 -5.528 5.078 -2.138 -1.119 C14 9H6 3 9H6 C15 C4 C 0 1 Y N N 2.709 -11.390 -5.542 4.566 0.114 -0.099 C15 9H6 4 9H6 C01 C5 C 0 1 N N N 4.106 -12.734 -16.165 -5.975 0.166 0.606 C01 9H6 5 9H6 C02 C6 C 0 1 N N N 3.900 -12.438 -14.733 -4.497 -0.023 0.398 C02 9H6 6 9H6 C03 C7 C 0 1 N N N 2.522 -12.258 -14.274 -3.768 -0.715 1.388 C03 9H6 7 9H6 C06 C8 C 0 1 N N N 3.489 -11.886 -12.065 -1.838 -0.424 0.099 C06 9H6 8 9H6 C08 C9 C 0 1 N N N 1.953 -11.372 -10.142 0.162 -0.221 -1.329 C08 9H6 9 9H6 C09 C10 C 0 1 N N N 1.756 -11.988 -8.769 1.342 0.699 -0.996 C09 9H6 10 9H6 C16 C11 C 0 1 Y N N 2.509 -11.741 -4.230 5.839 0.660 0.052 C16 9H6 11 9H6 C17 C12 C 0 1 Y N N 2.345 -13.107 -3.976 5.994 1.919 0.593 C17 9H6 12 9H6 C18 C13 C 0 1 Y N N 2.388 -14.059 -4.985 4.888 2.649 0.990 C18 9H6 13 9H6 C19 C14 C 0 1 Y N N 2.591 -13.695 -6.316 3.621 2.115 0.843 C19 9H6 14 9H6 C20 C15 C 0 1 Y N N 2.750 -12.369 -6.570 3.463 0.858 0.303 C20 9H6 15 9H6 C21 C16 C 0 1 N N N 4.275 -12.222 -8.533 1.496 -0.305 1.300 C21 9H6 16 9H6 C22 C17 C 0 1 N N N 4.469 -11.511 -9.852 0.317 -1.232 0.984 C22 9H6 17 9H6 C24 C18 C 0 1 N N N 4.932 -12.328 -13.847 -3.839 0.442 -0.696 C24 9H6 18 9H6 C25 C19 C 0 1 N N N 6.386 -12.521 -14.263 -4.528 1.209 -1.793 C25 9H6 19 9H6 C26 C20 C 0 1 N N N 6.618 -12.776 -15.750 -6.039 0.996 -1.732 C26 9H6 20 9H6 C27 C21 C 0 1 N N N 5.476 -12.280 -16.661 -6.508 1.275 -0.299 C27 9H6 21 9H6 N05 N1 N 0 1 N N N 2.366 -11.976 -12.899 -2.445 -0.904 1.218 N05 9H6 22 9H6 N07 N2 N 0 1 N N N 3.296 -11.602 -10.714 -0.495 -0.619 -0.077 N07 9H6 23 9H6 N13 N3 N 0 1 N N N 2.889 -10.126 -6.106 4.157 -1.119 -0.610 N13 9H6 24 9H6 N23 N4 N 0 1 N N N 4.748 -12.059 -12.505 -2.523 0.225 -0.817 N23 9H6 25 9H6 O04 O1 O 0 1 N N N 1.494 -12.320 -14.933 -4.330 -1.138 2.386 O04 9H6 26 9H6 O12 O2 O 0 1 N N N 3.241 -9.272 -8.205 2.190 -2.228 -0.959 O12 9H6 27 9H6 H1 H1 H 0 1 N N N 2.791 -8.811 -4.440 5.242 -1.980 -2.185 H1 9H6 28 9H6 H2 H2 H 0 1 N N N 3.927 -8.310 -5.738 6.029 -2.066 -0.591 H2 9H6 29 9H6 H3 H3 H 0 1 N N N 2.155 -8.137 -5.979 4.649 -3.128 -0.960 H3 9H6 30 9H6 H4 H4 H 0 1 N N N 3.330 -12.217 -16.748 -6.492 -0.766 0.376 H4 9H6 31 9H6 H5 H5 H 0 1 N N N 4.017 -13.820 -16.318 -6.160 0.431 1.647 H5 9H6 32 9H6 H6 H6 H 0 1 N N N 1.792 -10.287 -10.061 -0.550 0.312 -1.961 H6 9H6 33 9H6 H7 H7 H 0 1 N N N 1.207 -11.803 -10.826 0.524 -1.105 -1.853 H7 9H6 34 9H6 H8 H8 H 0 1 N N N 0.870 -11.540 -8.296 0.968 1.629 -0.568 H8 9H6 35 9H6 H9 H9 H 0 1 N N N 1.604 -13.072 -8.878 1.902 0.915 -1.905 H9 9H6 36 9H6 H10 H10 H 0 1 N N N 2.480 -11.005 -3.440 6.707 0.095 -0.255 H10 9H6 37 9H6 H11 H11 H 0 1 N N N 2.179 -13.432 -2.959 6.983 2.337 0.708 H11 9H6 38 9H6 H12 H12 H 0 1 N N N 2.262 -15.102 -4.735 5.014 3.635 1.414 H12 9H6 39 9H6 H13 H13 H 0 1 N N N 2.620 -14.431 -7.106 2.755 2.682 1.152 H13 9H6 40 9H6 H14 H14 H 0 1 N N N 4.223 -13.307 -8.704 2.165 -0.795 2.007 H14 9H6 41 9H6 H15 H15 H 0 1 N N N 5.120 -11.996 -7.866 1.123 0.623 1.735 H15 9H6 42 9H6 H16 H16 H 0 1 N N N 5.326 -11.963 -10.373 0.692 -2.198 0.646 H16 9H6 43 9H6 H17 H17 H 0 1 N N N 4.679 -10.450 -9.653 -0.290 -1.368 1.879 H17 9H6 44 9H6 H18 H18 H 0 1 N N N 6.786 -13.381 -13.706 -4.310 2.271 -1.680 H18 9H6 45 9H6 H19 H19 H 0 1 N N N 6.941 -11.613 -13.985 -4.156 0.867 -2.759 H19 9H6 46 9H6 H20 H20 H 0 1 N N N 6.734 -13.859 -15.901 -6.535 1.680 -2.420 H20 9H6 47 9H6 H21 H21 H 0 1 N N N 7.545 -12.263 -16.048 -6.276 -0.033 -2.002 H21 9H6 48 9H6 H22 H22 H 0 1 N N N 5.635 -12.675 -17.675 -7.598 1.285 -0.264 H22 9H6 49 9H6 H23 H23 H 0 1 N N N 5.497 -11.181 -16.688 -6.121 2.238 0.034 H23 9H6 50 9H6 H24 H24 H 0 1 N N N 1.451 -11.840 -12.519 -1.928 -1.378 1.889 H24 9H6 51 # # 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 9H6 C27 C01 SING N N 1 9H6 C27 C26 SING N N 2 9H6 C01 C02 SING N N 3 9H6 C26 C25 SING N N 4 9H6 O04 C03 DOUB N N 5 9H6 C02 C03 SING N N 6 9H6 C02 C24 DOUB N N 7 9H6 C03 N05 SING N N 8 9H6 C25 C24 SING N N 9 9H6 C24 N23 SING N N 10 9H6 N05 C06 SING N N 11 9H6 N23 C06 DOUB N N 12 9H6 C06 N07 SING N N 13 9H6 N07 C08 SING N N 14 9H6 N07 C22 SING N N 15 9H6 C08 C09 SING N N 16 9H6 C22 C21 SING N N 17 9H6 C09 C10 SING N N 18 9H6 C21 C10 SING N N 19 9H6 O12 C11 DOUB N N 20 9H6 C10 C11 SING N N 21 9H6 C10 C20 SING N N 22 9H6 C11 N13 SING N N 23 9H6 C20 C19 SING Y N 24 9H6 C20 C15 DOUB Y N 25 9H6 C19 C18 DOUB Y N 26 9H6 N13 C15 SING N N 27 9H6 N13 C14 SING N N 28 9H6 C15 C16 SING Y N 29 9H6 C18 C17 SING Y N 30 9H6 C16 C17 DOUB Y N 31 9H6 C14 H1 SING N N 32 9H6 C14 H2 SING N N 33 9H6 C14 H3 SING N N 34 9H6 C01 H4 SING N N 35 9H6 C01 H5 SING N N 36 9H6 C08 H6 SING N N 37 9H6 C08 H7 SING N N 38 9H6 C09 H8 SING N N 39 9H6 C09 H9 SING N N 40 9H6 C16 H10 SING N N 41 9H6 C17 H11 SING N N 42 9H6 C18 H12 SING N N 43 9H6 C19 H13 SING N N 44 9H6 C21 H14 SING N N 45 9H6 C21 H15 SING N N 46 9H6 C22 H16 SING N N 47 9H6 C22 H17 SING N N 48 9H6 C25 H18 SING N N 49 9H6 C25 H19 SING N N 50 9H6 C26 H20 SING N N 51 9H6 C26 H21 SING N N 52 9H6 C27 H22 SING N N 53 9H6 C27 H23 SING N N 54 9H6 N05 H24 SING N N 55 # # 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 9H6 SMILES ACDLabs 12.01 "C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5" 9H6 InChI InChI 1.03 "InChI=1S/C21H24N4O2/c1-24-17-9-5-3-7-15(17)21(19(24)27)10-12-25(13-11-21)20-22-16-8-4-2-6-14(16)18(26)23-20/h3,5,7,9H,2,4,6,8,10-13H2,1H3,(H,22,23,26)" 9H6 InChIKey InChI 1.03 QGWDNAJCJCGIMZ-UHFFFAOYSA-N 9H6 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15" 9H6 SMILES CACTVS 3.385 "CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15" 9H6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2C3(C1=O)CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4" 9H6 SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2C3(C1=O)CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4" # # 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 9H6 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one" 9H6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-1'-(4-oxidanylidene-5,6,7,8-tetrahydro-3~{H}-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9H6 "Create component" 2018-04-27 PDBJ 9H6 "Initial release" 2019-04-03 RCSB ##