data_NKI # _chem_comp.id NKI _chem_comp.name "(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-07-24 _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 258.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKI _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 5AKW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NKI CL CL CL 0 0 N N N 7.995 -6.769 23.091 -4.669 -0.775 -0.782 CL NKI 1 NKI OAA OAA O 0 1 N N N 7.973 -7.992 14.310 2.538 2.221 -1.389 OAA NKI 2 NKI CAC CAC C 0 1 Y N N 11.291 -4.240 13.649 2.945 -2.596 -0.156 CAC NKI 3 NKI CAD CAD C 0 1 Y N N 10.486 -4.934 12.752 3.279 -1.923 -1.320 CAD NKI 4 NKI CAE CAE C 0 1 Y N N 9.301 -5.797 20.921 -2.659 1.028 -0.581 CAE NKI 5 NKI CAF CAF C 0 1 Y N N 7.378 -7.176 20.511 -2.466 -0.931 0.784 CAF NKI 6 NKI CAG CAG C 0 1 Y N N 11.134 -4.477 15.009 2.321 -1.933 0.884 CAG NKI 7 NKI CAH CAH C 0 1 Y N N 9.543 -5.879 13.190 2.996 -0.579 -1.459 CAH NKI 8 NKI CAI CAI C 0 1 Y N N 9.492 -5.666 19.549 -1.460 1.497 -0.078 CAI NKI 9 NKI CAJ CAJ C 0 1 Y N N 7.559 -7.042 19.155 -1.267 -0.462 1.287 CAJ NKI 10 NKI NAK NAK N 0 1 N N N 8.233 -7.194 16.371 1.206 2.083 0.390 NAK NKI 11 NKI NAL NAL N 0 1 N N N 10.054 -5.639 16.797 1.395 0.125 1.773 NAL NKI 12 NKI CAM CAM C 0 1 N N N 8.460 -7.103 15.022 2.049 1.537 -0.511 CAM NKI 13 NKI CAN CAN C 0 1 Y N N 8.237 -6.557 21.394 -3.163 -0.186 -0.150 CAN NKI 14 NKI CAO CAO C 0 1 Y N N 8.630 -6.292 18.653 -0.764 0.752 0.856 CAO NKI 15 NKI CAP CAP C 0 1 Y N N 10.188 -5.409 15.440 2.028 -0.587 0.760 CAP NKI 16 NKI CAQ CAQ C 0 1 Y N N 9.386 -6.135 14.544 2.369 0.101 -0.419 CAQ NKI 17 NKI CAR CAR C 0 1 N N S 8.749 -6.095 17.258 0.544 1.263 1.404 CAR NKI 18 NKI HAC HAC H 0 1 N N N 12.024 -3.530 13.295 3.171 -3.648 -0.062 HAC NKI 19 NKI HAD HAD H 0 1 N N N 10.588 -4.742 11.694 3.765 -2.453 -2.125 HAD NKI 20 NKI HAE HAE H 0 1 N N N 9.974 -5.312 21.613 -3.205 1.612 -1.308 HAE NKI 21 NKI HAF HAF H 0 1 N N N 6.558 -7.770 20.887 -2.858 -1.879 1.121 HAF NKI 22 NKI HAG HAG H 0 1 N N N 11.739 -3.944 15.727 2.063 -2.464 1.789 HAG NKI 23 NKI HAH HAH H 0 1 N N N 8.938 -6.408 12.469 3.259 -0.059 -2.368 HAH NKI 24 NKI HAI HAI H 0 1 N N N 10.315 -5.074 19.176 -1.067 2.445 -0.414 HAI NKI 25 NKI HAJ HAJ H 0 1 N N N 6.871 -7.518 18.472 -0.723 -1.043 2.016 HAJ NKI 26 NKI HNAK HNAK H 0 0 N N N 7.736 -7.972 16.756 1.036 3.038 0.364 HNAK NKI 27 NKI HNAL HNAL H 0 0 N N N 10.726 -6.333 17.054 1.513 -0.124 2.703 HNAL NKI 28 NKI HAR HAR H 0 1 N N N 8.079 -5.250 17.041 0.349 1.869 2.288 HAR NKI 29 # 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 NKI CL CAN SING N N 1 NKI OAA CAM DOUB N N 2 NKI CAC CAD DOUB Y N 3 NKI CAC CAG SING Y N 4 NKI CAD CAH SING Y N 5 NKI CAE CAI DOUB Y N 6 NKI CAE CAN SING Y N 7 NKI CAF CAJ SING Y N 8 NKI CAF CAN DOUB Y N 9 NKI CAG CAP DOUB Y N 10 NKI CAH CAQ DOUB Y N 11 NKI CAI CAO SING Y N 12 NKI CAJ CAO DOUB Y N 13 NKI NAK CAM SING N N 14 NKI NAK CAR SING N N 15 NKI NAL CAP SING N N 16 NKI NAL CAR SING N N 17 NKI CAM CAQ SING N N 18 NKI CAO CAR SING N N 19 NKI CAP CAQ SING Y N 20 NKI CAC HAC SING N N 21 NKI CAD HAD SING N N 22 NKI CAE HAE SING N N 23 NKI CAF HAF SING N N 24 NKI CAG HAG SING N N 25 NKI CAH HAH SING N N 26 NKI CAI HAI SING N N 27 NKI CAJ HAJ SING N N 28 NKI NAK HNAK SING N N 29 NKI NAL HNAL SING N N 30 NKI CAR HAR SING N N 31 # 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 NKI InChI InChI 1.03 "InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1" NKI InChIKey InChI 1.03 FPWIEUZTQYJRJZ-ZDUSSCGKSA-N NKI SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2" NKI SMILES CACTVS 3.385 "Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2" NKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl" NKI SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(N2)c3ccc(cc3)Cl" # 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 NKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-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 NKI "Create component" 2015-03-05 EBI NKI "Initial release" 2015-07-29 RCSB #