data_8BQ # _chem_comp.id 8BQ _chem_comp.name "7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-09 _chem_comp.pdbx_modified_date 2016-04-08 _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 337.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BQ _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 4UJB _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 8BQ F01 F01 F 0 1 N N N -23.342 10.837 -1.707 3.970 -2.858 1.786 F01 8BQ 1 8BQ C02 C02 C 0 1 Y N N -23.494 11.522 -0.612 4.040 -2.053 0.703 C02 8BQ 2 8BQ C03 C03 C 0 1 Y N N -22.988 12.742 -0.511 5.000 -2.285 -0.269 C03 8BQ 3 8BQ C04 C04 C 0 1 Y N N -23.169 13.488 0.689 5.080 -1.465 -1.382 C04 8BQ 4 8BQ C05 C05 C 0 1 Y N N -23.872 12.905 1.750 4.203 -0.412 -1.531 C05 8BQ 5 8BQ C06 C06 C 0 1 Y N N -24.388 11.622 1.627 3.231 -0.170 -0.555 C06 8BQ 6 8BQ C07 C07 C 0 1 Y N N -24.218 10.919 0.474 3.152 -1.005 0.564 C07 8BQ 7 8BQ C08 C08 C 0 1 N N N -25.170 10.969 2.757 2.292 0.953 -0.708 C08 8BQ 8 8BQ O09 O09 O 0 1 N N N -25.476 11.632 3.778 2.361 1.672 -1.682 O09 8BQ 9 8BQ C10 C10 C 0 1 N N R -25.639 9.517 2.579 1.246 1.209 0.346 C10 8BQ 10 8BQ C11 C11 C 0 1 N N N -24.498 8.417 2.692 1.783 2.195 1.406 C11 8BQ 11 8BQ N12 N12 N 0 1 N N N -25.099 7.353 3.161 1.300 3.526 0.957 N12 8BQ 12 8BQ C13 C13 C 0 1 N N N -26.511 7.813 3.733 -0.077 3.267 0.463 C13 8BQ 13 8BQ C14 C14 C 0 1 N N S -26.509 9.180 3.748 0.023 1.915 -0.274 C14 8BQ 14 8BQ C15 C15 C 0 1 Y N N -28.053 9.439 3.746 -1.224 1.100 -0.043 C15 8BQ 15 8BQ C16 C16 C 0 1 Y N N -28.709 9.385 2.546 -1.946 0.642 -1.122 C16 8BQ 16 8BQ C17 C17 C 0 1 Y N N -30.116 9.577 2.490 -3.102 -0.113 -0.910 C17 8BQ 17 8BQ C18 C18 C 0 1 Y N N -30.815 9.834 3.654 -3.511 -0.396 0.412 C18 8BQ 18 8BQ C19 C19 C 0 1 Y N N -30.119 9.898 4.909 -2.766 0.077 1.490 C19 8BQ 19 8BQ C20 C20 C 0 1 Y N N -28.763 9.711 4.961 -1.627 0.815 1.255 C20 8BQ 20 8BQ C21 C21 C 0 1 N N N -32.314 10.041 3.580 -4.733 -1.193 0.601 C21 8BQ 21 8BQ O22 O22 O 0 1 N N N -32.977 10.260 4.596 -5.140 -1.471 1.713 O22 8BQ 22 8BQ N23 N23 N 0 1 N N N -32.943 9.973 2.337 -5.386 -1.605 -0.511 N23 8BQ 23 8BQ C24 C24 C 0 1 N N N -32.200 9.710 1.132 -4.918 -1.286 -1.746 C24 8BQ 24 8BQ N25 N25 N 0 1 N N N -30.774 9.507 1.197 -3.844 -0.584 -1.944 N25 8BQ 25 8BQ H10 H10 H 0 1 N N N -26.182 9.398 1.630 0.947 0.273 0.817 H10 8BQ 26 8BQ H20 H20 H 0 1 N N N -28.237 9.768 5.903 -1.044 1.180 2.089 H20 8BQ 27 8BQ H11 H11 H 0 1 N N N -24.061 8.210 1.704 1.378 1.955 2.389 H11 8BQ 28 8BQ H11A H11A H 0 0 N N N -23.707 8.749 3.380 2.873 2.174 1.427 H11A 8BQ 29 8BQ HN12 HN12 H 0 0 N N N -25.229 6.684 2.429 1.292 4.185 1.722 HN12 8BQ 30 8BQ H03 H03 H 0 1 N N N -22.439 13.170 -1.337 5.690 -3.108 -0.158 H03 8BQ 31 8BQ H13 H13 H 0 1 N N N -27.320 7.443 3.085 -0.773 3.195 1.298 H13 8BQ 32 8BQ HN23 HN23 H 0 0 N N N -33.932 10.110 2.281 -6.195 -2.132 -0.425 HN23 8BQ 33 8BQ H13A H13A H 0 0 N N N -26.651 7.424 4.752 -0.388 4.053 -0.225 H13A 8BQ 34 8BQ H04 H04 H 0 1 N N N -22.770 14.488 0.779 5.830 -1.652 -2.136 H04 8BQ 35 8BQ H14 H14 H 0 1 N N N -26.074 9.585 4.674 0.178 2.075 -1.341 H14 8BQ 36 8BQ H24 H24 H 0 1 N N N -32.710 9.665 0.181 -5.468 -1.634 -2.608 H24 8BQ 37 8BQ H05 H05 H 0 1 N N N -24.014 13.456 2.668 4.267 0.227 -2.400 H05 8BQ 38 8BQ H16 H16 H 0 1 N N N -28.155 9.196 1.638 -1.621 0.866 -2.127 H16 8BQ 39 8BQ H07 H07 H 0 1 N N N -24.621 9.922 0.376 2.401 -0.827 1.320 H07 8BQ 40 8BQ H19 H19 H 0 1 N N N -30.669 10.095 5.818 -3.077 -0.137 2.502 H19 8BQ 41 # 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 8BQ F01 C02 SING N N 1 8BQ C02 C03 DOUB Y N 2 8BQ C02 C07 SING Y N 3 8BQ C03 C04 SING Y N 4 8BQ C03 H03 SING N N 5 8BQ C04 C05 DOUB Y N 6 8BQ C04 H04 SING N N 7 8BQ C05 C06 SING Y N 8 8BQ C05 H05 SING N N 9 8BQ C06 C07 DOUB Y N 10 8BQ C06 C08 SING N N 11 8BQ C07 H07 SING N N 12 8BQ C08 O09 DOUB N N 13 8BQ C08 C10 SING N N 14 8BQ C10 C11 SING N N 15 8BQ C10 C14 SING N N 16 8BQ C10 H10 SING N N 17 8BQ C11 N12 SING N N 18 8BQ C11 H11 SING N N 19 8BQ C11 H11A SING N N 20 8BQ N12 C13 SING N N 21 8BQ N12 HN12 SING N N 22 8BQ C13 C14 SING N N 23 8BQ C13 H13 SING N N 24 8BQ C13 H13A SING N N 25 8BQ C14 C15 SING N N 26 8BQ C14 H14 SING N N 27 8BQ C15 C16 DOUB Y N 28 8BQ C15 C20 SING Y N 29 8BQ C16 C17 SING Y N 30 8BQ C16 H16 SING N N 31 8BQ C17 C18 DOUB Y N 32 8BQ C17 N25 SING N N 33 8BQ C18 C19 SING Y N 34 8BQ C18 C21 SING N N 35 8BQ C19 C20 DOUB Y N 36 8BQ C19 H19 SING N N 37 8BQ C20 H20 SING N N 38 8BQ C21 O22 DOUB N N 39 8BQ C21 N23 SING N N 40 8BQ N23 C24 SING N N 41 8BQ N23 HN23 SING N N 42 8BQ C24 N25 DOUB N N 43 8BQ C24 H24 SING N N 44 # 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 8BQ InChI InChI 1.03 "InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1" 8BQ InChIKey InChI 1.03 POKNNHZYSUAARX-CVEARBPZSA-N 8BQ SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3" 8BQ SMILES CACTVS 3.385 "Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3" 8BQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O" 8BQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O" # 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 8BQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-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 8BQ "Create component" 2015-04-09 EBI 8BQ "Initial release" 2016-04-13 RCSB #