data_97Z # _chem_comp.id 97Z _chem_comp.name "2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-28 _chem_comp.pdbx_modified_date 2018-03-02 _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 307.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97Z _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 5NT4 _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 97Z CAS C1 C 0 1 N N N -6.341 -40.109 6.274 -4.719 1.062 0.303 CAS 97Z 1 97Z CAT C2 C 0 1 N N N -5.679 -40.360 4.929 -6.234 0.897 0.452 CAT 97Z 2 97Z OAU O1 O 0 1 N N N -6.347 -39.531 3.988 -6.713 0.003 -0.555 OAU 97Z 3 97Z CAV C3 C 0 1 N N N -6.136 -38.117 4.252 -6.110 -1.293 -0.509 CAV 97Z 4 97Z CAW C4 C 0 1 N N N -6.926 -37.739 5.517 -4.594 -1.150 -0.669 CAW 97Z 5 97Z NAR N1 N 0 1 N N N -6.573 -38.677 6.615 -4.078 -0.258 0.380 NAR 97Z 6 97Z CAO C5 C 0 1 Y N N -6.619 -38.292 7.899 -2.692 -0.146 0.301 CAO 97Z 7 97Z CAP C6 C 0 1 Y N N -6.085 -37.072 8.353 -1.898 -1.287 0.356 CAP 97Z 8 97Z CAQ C7 C 0 1 Y N N -6.170 -36.699 9.699 -0.528 -1.179 0.278 CAQ 97Z 9 97Z CAN C8 C 0 1 Y N N -7.192 -39.143 8.840 -2.105 1.108 0.162 CAN 97Z 10 97Z CAM C9 C 0 1 Y N N -7.269 -38.779 10.169 -0.735 1.223 0.084 CAM 97Z 11 97Z CAL C10 C 0 1 Y N N -6.797 -37.546 10.637 0.065 0.079 0.145 CAL 97Z 12 97Z CAD C11 C 0 1 N N N -6.814 -37.243 12.004 1.534 0.199 0.061 CAD 97Z 13 97Z NAE N2 N 0 1 N N N -5.988 -36.296 12.470 2.254 -0.894 0.116 NAE 97Z 14 97Z CAF C12 C 0 1 Y N N -5.917 -36.006 13.770 3.599 -0.859 0.045 CAF 97Z 15 97Z CAK C13 C 0 1 Y N N -5.046 -34.995 14.177 4.364 -2.028 0.103 CAK 97Z 16 97Z CAJ C14 C 0 1 Y N N -4.937 -34.653 15.522 5.736 -1.950 0.027 CAJ 97Z 17 97Z CAI C15 C 0 1 Y N N -5.663 -35.361 16.476 6.372 -0.723 -0.106 CAI 97Z 18 97Z CAH C16 C 0 1 Y N N -6.548 -36.385 16.062 5.641 0.444 -0.166 CAH 97Z 19 97Z CAG C17 C 0 1 Y N N -6.676 -36.703 14.734 4.251 0.388 -0.091 CAG 97Z 20 97Z CAB C18 C 0 1 N N N -7.561 -37.702 14.260 3.423 1.602 -0.150 CAB 97Z 21 97Z OAA O2 O 0 1 N N N -8.340 -38.317 14.973 3.925 2.704 -0.267 OAA 97Z 22 97Z NAC N3 N 0 1 N N N -7.603 -37.943 12.913 2.081 1.446 -0.075 NAC 97Z 23 97Z H1 H1 H 0 1 N N N -7.315 -40.620 6.273 -4.496 1.519 -0.662 H1 97Z 24 97Z H2 H2 H 0 1 N N N -5.699 -40.544 7.054 -4.340 1.698 1.103 H2 97Z 25 97Z H3 H3 H 0 1 N N N -5.784 -41.418 4.645 -6.460 0.490 1.438 H3 97Z 26 97Z H4 H4 H 0 1 N N N -4.612 -40.097 4.976 -6.718 1.867 0.340 H4 97Z 27 97Z H5 H5 H 0 1 N N N -5.065 -37.924 4.411 -6.332 -1.764 0.448 H5 97Z 28 97Z H6 H6 H 0 1 N N N -6.493 -37.522 3.399 -6.505 -1.907 -1.318 H6 97Z 29 97Z H7 H7 H 0 1 N N N -6.672 -36.711 5.816 -4.124 -2.130 -0.577 H7 97Z 30 97Z H8 H8 H 0 1 N N N -8.004 -37.805 5.310 -4.369 -0.729 -1.648 H8 97Z 31 97Z H9 H9 H 0 1 N N N -5.600 -36.411 7.650 -2.358 -2.259 0.460 H9 97Z 32 97Z H10 H10 H 0 1 N N N -5.753 -35.757 10.022 0.087 -2.065 0.321 H10 97Z 33 97Z H11 H11 H 0 1 N N N -7.581 -40.100 8.526 -2.724 1.992 0.116 H11 97Z 34 97Z H12 H12 H 0 1 N N N -7.709 -39.469 10.873 -0.279 2.196 -0.025 H12 97Z 35 97Z H13 H13 H 0 1 N N N -4.451 -34.473 13.442 3.880 -2.988 0.207 H13 97Z 36 97Z H14 H14 H 0 1 N N N -4.292 -33.841 15.824 6.325 -2.854 0.072 H14 97Z 37 97Z H15 H15 H 0 1 N N N -5.552 -35.130 17.525 7.450 -0.683 -0.164 H15 97Z 38 97Z H16 H16 H 0 1 N N N -7.128 -36.921 16.799 6.142 1.395 -0.270 H16 97Z 39 97Z H17 H17 H 0 1 N N N -8.223 -38.648 12.569 1.502 2.224 -0.114 H17 97Z 40 # 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 97Z OAU CAV SING N N 1 97Z OAU CAT SING N N 2 97Z CAV CAW SING N N 3 97Z CAT CAS SING N N 4 97Z CAW NAR SING N N 5 97Z CAS NAR SING N N 6 97Z NAR CAO SING N N 7 97Z CAO CAP DOUB Y N 8 97Z CAO CAN SING Y N 9 97Z CAP CAQ SING Y N 10 97Z CAN CAM DOUB Y N 11 97Z CAQ CAL DOUB Y N 12 97Z CAM CAL SING Y N 13 97Z CAL CAD SING N N 14 97Z CAD NAE DOUB N N 15 97Z CAD NAC SING N N 16 97Z NAE CAF SING N N 17 97Z NAC CAB SING N N 18 97Z CAF CAK DOUB Y N 19 97Z CAF CAG SING Y N 20 97Z CAK CAJ SING Y N 21 97Z CAB CAG SING N N 22 97Z CAB OAA DOUB N N 23 97Z CAG CAH DOUB Y N 24 97Z CAJ CAI DOUB Y N 25 97Z CAH CAI SING Y N 26 97Z CAS H1 SING N N 27 97Z CAS H2 SING N N 28 97Z CAT H3 SING N N 29 97Z CAT H4 SING N N 30 97Z CAV H5 SING N N 31 97Z CAV H6 SING N N 32 97Z CAW H7 SING N N 33 97Z CAW H8 SING N N 34 97Z CAP H9 SING N N 35 97Z CAQ H10 SING N N 36 97Z CAN H11 SING N N 37 97Z CAM H12 SING N N 38 97Z CAK H13 SING N N 39 97Z CAJ H14 SING N N 40 97Z CAI H15 SING N N 41 97Z CAH H16 SING N N 42 97Z NAC H17 SING N N 43 # 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 97Z InChI InChI 1.03 "InChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22)" 97Z InChIKey InChI 1.03 PMAAMDFJMLGNBG-UHFFFAOYSA-N 97Z SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4" 97Z SMILES CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4" 97Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4" 97Z SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4" # 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 97Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-morpholin-4-ylphenyl)-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 97Z "Other modification" 2017-04-28 EBI 97Z "Initial release" 2018-03-07 RCSB #