data_9SU # _chem_comp.id 9SU _chem_comp.name "2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-19 _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 370.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SU _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 6A84 _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 9SU C10 C1 C 0 1 N N N 2.389 -11.892 -7.246 2.266 -0.705 -0.245 C10 9SU 1 9SU C11 C2 C 0 1 Y N N 2.143 -12.519 -5.909 3.562 0.048 -0.067 C11 9SU 2 9SU C12 C3 C 0 1 Y N N 1.815 -13.779 -5.548 3.815 1.337 0.363 C12 9SU 3 9SU C14 C4 C 0 1 Y N N 1.642 -14.252 -4.242 5.117 1.801 0.441 C14 9SU 4 9SU C15 C5 C 0 1 Y N N 1.880 -13.293 -3.220 6.165 0.971 0.088 C15 9SU 5 9SU C01 C6 C 0 1 N N N 3.746 -12.766 -15.884 -5.873 0.336 0.635 C01 9SU 6 9SU C02 C7 C 0 1 N N N 3.480 -12.520 -14.407 -4.431 -0.017 0.389 C02 9SU 7 9SU C03 C8 C 0 1 N N N 2.098 -12.390 -13.938 -3.730 -0.698 1.408 C03 9SU 8 9SU C06 C9 C 0 1 N N N 3.092 -12.045 -11.696 -1.841 -0.709 0.028 C06 9SU 9 9SU C08 C10 C 0 1 N N N 3.885 -11.647 -9.304 0.262 -1.657 0.899 C08 9SU 10 9SU C09 C11 C 0 1 N N N 3.629 -12.338 -7.969 1.539 -0.831 1.091 C09 9SU 11 9SU C16 C12 C 0 1 Y N N 2.263 -11.951 -3.536 5.917 -0.315 -0.343 C16 9SU 12 9SU C17 C13 C 0 1 Y N N 2.406 -11.586 -4.903 4.607 -0.791 -0.425 C17 9SU 13 9SU C19 C14 C 0 1 N N N 2.741 -10.435 -6.923 2.682 -2.091 -0.755 C19 9SU 14 9SU C20 C15 C 0 1 N N N 1.253 -12.143 -8.200 1.382 -0.007 -1.274 C20 9SU 15 9SU C21 C16 C 0 1 N N N 1.420 -11.597 -9.639 0.103 -0.825 -1.484 C21 9SU 16 9SU C23 C17 C 0 1 N N N 4.494 -12.401 -13.532 -3.781 0.288 -0.763 C23 9SU 17 9SU C24 C18 C 0 1 N N N 6.004 -12.535 -14.027 -4.440 1.030 -1.896 C24 9SU 18 9SU C25 C19 C 0 1 N N N 6.163 -13.039 -15.440 -5.960 0.977 -1.761 C25 9SU 19 9SU C26 C20 C 0 1 N N N 5.139 -12.372 -16.326 -6.335 1.417 -0.341 C26 9SU 20 9SU N05 N1 N 0 1 N N N 1.870 -12.149 -12.508 -2.441 -1.033 1.206 N05 9SU 21 9SU N07 N2 N 0 1 N N N 2.793 -11.800 -10.281 -0.532 -1.053 -0.179 N07 9SU 22 9SU N18 N3 N 0 1 N N N 2.765 -10.329 -5.427 4.145 -2.045 -0.832 N18 9SU 23 9SU N22 N4 N 0 1 N N N 4.270 -12.153 -12.177 -2.500 -0.070 -0.914 N22 9SU 24 9SU O04 O1 O 0 1 N N N 1.048 -12.477 -14.632 -4.285 -0.979 2.457 O04 9SU 25 9SU CL1 CL1 CL 0 0 N N N 1.531 -14.977 -6.891 2.498 2.377 0.806 CL1 9SU 26 9SU H1 H1 H 0 1 N N N 1.350 -15.269 -4.027 5.313 2.808 0.777 H1 9SU 27 9SU H2 H2 H 0 1 N N N 1.770 -13.583 -2.185 7.181 1.332 0.149 H2 9SU 28 9SU H3 H3 H 0 1 N N N 3.019 -12.184 -16.469 -6.488 -0.554 0.504 H3 9SU 29 9SU H4 H4 H 0 1 N N N 3.607 -13.838 -16.088 -5.984 0.703 1.655 H4 9SU 30 9SU H5 H5 H 0 1 N N N 4.801 -12.070 -9.741 0.526 -2.680 0.631 H5 9SU 31 9SU H6 H6 H 0 1 N N N 4.031 -10.573 -9.115 -0.315 -1.659 1.824 H6 9SU 32 9SU H7 H7 H 0 1 N N N 3.544 -13.419 -8.156 2.188 -1.327 1.813 H7 9SU 33 9SU H8 H8 H 0 1 N N N 4.492 -12.146 -7.315 1.278 0.162 1.459 H8 9SU 34 9SU H9 H9 H 0 1 N N N 2.440 -11.230 -2.752 6.740 -0.957 -0.618 H9 9SU 35 9SU H10 H10 H 0 1 N N N 3.727 -10.180 -7.339 2.364 -2.863 -0.054 H10 9SU 36 9SU H11 H11 H 0 1 N N N 0.350 -11.683 -7.772 1.121 0.989 -0.914 H11 9SU 37 9SU H12 H12 H 0 1 N N N 1.112 -13.232 -8.271 1.919 0.078 -2.218 H12 9SU 38 9SU H13 H13 H 0 1 N N N 1.217 -10.516 -9.614 -0.580 -0.276 -2.132 H13 9SU 39 9SU H14 H14 H 0 1 N N N 0.674 -12.095 -10.276 0.353 -1.782 -1.944 H14 9SU 40 9SU H15 H15 H 0 1 N N N 6.524 -13.232 -13.354 -4.114 2.070 -1.882 H15 9SU 41 9SU H16 H16 H 0 1 N N N 6.475 -11.543 -13.962 -4.147 0.575 -2.842 H16 9SU 42 9SU H17 H17 H 0 1 N N N 6.013 -14.128 -15.461 -6.417 1.650 -2.487 H17 9SU 43 9SU H18 H18 H 0 1 N N N 7.174 -12.801 -15.803 -6.309 -0.041 -1.935 H18 9SU 44 9SU H19 H19 H 0 1 N N N 5.295 -12.689 -17.368 -7.416 1.540 -0.268 H19 9SU 45 9SU H20 H20 H 0 1 N N N 5.250 -11.280 -16.255 -5.841 2.360 -0.106 H20 9SU 46 9SU H21 H21 H 0 1 N N N 0.954 -12.062 -12.116 -1.944 -1.501 1.895 H21 9SU 47 9SU H22 H22 H 0 1 N N N 1.981 -9.758 -7.341 2.256 -2.274 -1.741 H22 9SU 48 9SU H23 H23 H 0 1 N N N 3.683 -10.081 -5.118 4.710 -2.778 -1.122 H23 9SU 49 # # 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 9SU C26 C01 SING N N 1 9SU C26 C25 SING N N 2 9SU C01 C02 SING N N 3 9SU C25 C24 SING N N 4 9SU O04 C03 DOUB N N 5 9SU C02 C03 SING N N 6 9SU C02 C23 DOUB N N 7 9SU C24 C23 SING N N 8 9SU C03 N05 SING N N 9 9SU C23 N22 SING N N 10 9SU N05 C06 SING N N 11 9SU N22 C06 DOUB N N 12 9SU C06 N07 SING N N 13 9SU N07 C21 SING N N 14 9SU N07 C08 SING N N 15 9SU C21 C20 SING N N 16 9SU C08 C09 SING N N 17 9SU C20 C10 SING N N 18 9SU C09 C10 SING N N 19 9SU C10 C19 SING N N 20 9SU C10 C11 SING N N 21 9SU C19 N18 SING N N 22 9SU CL1 C12 SING N N 23 9SU C11 C12 DOUB Y N 24 9SU C11 C17 SING Y N 25 9SU C12 C14 SING Y N 26 9SU N18 C17 SING N N 27 9SU C17 C16 DOUB Y N 28 9SU C14 C15 DOUB Y N 29 9SU C16 C15 SING Y N 30 9SU C14 H1 SING N N 31 9SU C15 H2 SING N N 32 9SU C01 H3 SING N N 33 9SU C01 H4 SING N N 34 9SU C08 H5 SING N N 35 9SU C08 H6 SING N N 36 9SU C09 H7 SING N N 37 9SU C09 H8 SING N N 38 9SU C16 H9 SING N N 39 9SU C19 H10 SING N N 40 9SU C20 H11 SING N N 41 9SU C20 H12 SING N N 42 9SU C21 H13 SING N N 43 9SU C21 H14 SING N N 44 9SU C24 H15 SING N N 45 9SU C24 H16 SING N N 46 9SU C25 H17 SING N N 47 9SU C25 H18 SING N N 48 9SU C26 H19 SING N N 49 9SU C26 H20 SING N N 50 9SU N05 H21 SING N N 51 9SU C19 H22 SING N N 52 9SU N18 H23 SING N N 53 # # 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 9SU SMILES ACDLabs 12.01 "C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5" 9SU InChI InChI 1.03 "InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)" 9SU InChIKey InChI 1.03 VYNMMNYWFMDPRI-UHFFFAOYSA-N 9SU SMILES_CANONICAL CACTVS 3.385 "Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12" 9SU SMILES CACTVS 3.385 "Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12" 9SU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2" 9SU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2" # # 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 9SU "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one" 9SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-chloranylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-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 9SU "Create component" 2018-07-19 PDBJ 9SU "Initial release" 2019-04-03 RCSB ##