data_9D5 # _chem_comp.id 9D5 _chem_comp.name "2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-10 _chem_comp.pdbx_modified_date 2018-03-16 _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 297.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D5 _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 5NXE _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 9D5 OAE O1 O 0 1 N N N -9.406 4.007 24.804 4.535 -0.951 1.451 OAE 9D5 1 9D5 CAD C1 C 0 1 N N N -8.265 4.637 24.274 5.290 -1.065 0.244 CAD 9D5 2 9D5 CAC C2 C 0 1 N N N -8.734 5.967 23.748 4.337 -1.103 -0.953 CAC 9D5 3 9D5 NAB N1 N 0 1 N N N -7.722 6.292 22.729 3.632 0.177 -1.056 NAB 9D5 4 9D5 CAA C3 C 0 1 N N N -6.393 6.771 23.131 4.200 1.265 -1.855 CAA 9D5 5 9D5 CAF C4 C 0 1 Y N N -8.016 6.311 21.424 2.417 0.360 -0.391 CAF 9D5 6 9D5 CAK C5 C 0 1 Y N N -7.172 6.935 20.516 1.746 1.573 -0.488 CAK 9D5 7 9D5 CAJ C6 C 0 1 Y N N -7.489 6.974 19.158 0.545 1.751 0.171 CAJ 9D5 8 9D5 CAG C7 C 0 1 Y N N -9.193 5.734 20.973 1.873 -0.672 0.363 CAG 9D5 9 9D5 CAH C8 C 0 1 Y N N -9.511 5.766 19.620 0.672 -0.488 1.019 CAH 9D5 10 9D5 CAI C9 C 0 1 Y N N -8.643 6.345 18.702 0.010 0.723 0.926 CAI 9D5 11 9D5 CAL C10 C 0 1 N N S -9.072 6.444 17.370 -1.300 0.921 1.643 CAL 9D5 12 9D5 NAR N2 N 0 1 N N N -9.928 5.385 16.816 -1.994 -0.368 1.752 NAR 9D5 13 9D5 CAQ C11 C 0 1 Y N N -10.132 5.293 15.448 -2.621 -0.882 0.622 CAQ 9D5 14 9D5 CAS C12 C 0 1 Y N N -11.038 4.347 14.982 -2.757 -2.244 0.415 CAS 9D5 15 9D5 CAT C13 C 0 1 Y N N -11.217 4.192 13.617 -3.385 -2.702 -0.727 CAT 9D5 16 9D5 CAU C14 C 0 1 Y N N -10.497 4.978 12.724 -3.878 -1.810 -1.667 CAU 9D5 17 9D5 CAV C15 C 0 1 Y N N -9.594 5.927 13.198 -3.751 -0.449 -1.475 CAV 9D5 18 9D5 CAP C16 C 0 1 Y N N -9.412 6.095 14.561 -3.122 0.026 -0.327 CAP 9D5 19 9D5 CAN C17 C 0 1 N N N -8.511 7.062 15.038 -2.964 1.469 -0.070 CAN 9D5 20 9D5 OAO O2 O 0 1 N N N -7.955 7.876 14.287 -3.588 2.282 -0.725 OAO 9D5 21 9D5 NAM N3 N 0 1 N N N -8.238 7.151 16.393 -2.121 1.875 0.897 NAM 9D5 22 9D5 H1 H1 H 0 1 N N N -9.166 3.157 25.153 5.076 -0.922 2.252 H1 9D5 23 9D5 H2 H2 H 0 1 N N N -7.838 4.033 23.460 5.957 -0.207 0.150 H2 9D5 24 9D5 H3 H3 H 0 1 N N N -7.508 4.782 25.059 5.879 -1.982 0.268 H3 9D5 25 9D5 H4 H4 H 0 1 N N N -8.750 6.725 24.545 4.906 -1.278 -1.865 H4 9D5 26 9D5 H5 H5 H 0 1 N N N -9.735 5.885 23.300 3.614 -1.906 -0.815 H5 9D5 27 9D5 H6 H6 H 0 1 N N N -6.292 6.698 24.224 3.837 1.190 -2.881 H6 9D5 28 9D5 H7 H7 H 0 1 N N N -5.620 6.154 22.649 3.899 2.223 -1.432 H7 9D5 29 9D5 H8 H8 H 0 1 N N N -6.272 7.819 22.820 5.288 1.190 -1.849 H8 9D5 30 9D5 H9 H9 H 0 1 N N N -6.259 7.396 20.865 2.164 2.376 -1.077 H9 9D5 31 9D5 H10 H10 H 0 1 N N N -6.842 7.490 18.464 0.024 2.694 0.096 H10 9D5 32 9D5 H11 H11 H 0 1 N N N -9.864 5.259 21.674 2.389 -1.618 0.436 H11 9D5 33 9D5 H12 H12 H 0 1 N N N -10.442 5.337 19.279 0.249 -1.290 1.605 H12 9D5 34 9D5 H13 H13 H 0 1 N N N -11.597 3.739 15.678 -2.376 -2.944 1.143 H13 9D5 35 9D5 H14 H14 H 0 1 N N N -11.918 3.459 13.245 -3.492 -3.764 -0.890 H14 9D5 36 9D5 H15 H15 H 0 1 N N N -10.638 4.852 11.661 -4.365 -2.182 -2.556 H15 9D5 37 9D5 H16 H16 H 0 1 N N N -9.034 6.533 12.501 -4.137 0.242 -2.210 H16 9D5 38 9D5 H17 H17 H 0 1 N N N -7.465 7.702 16.708 -2.056 2.819 1.106 H17 9D5 39 9D5 H18 H18 H 0 1 N N N -9.845 7.215 17.504 -1.109 1.313 2.642 H18 9D5 40 9D5 H19 H19 H 0 1 N N N -10.830 5.497 17.234 -2.015 -0.850 2.593 H19 9D5 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 9D5 CAU CAV DOUB Y N 1 9D5 CAU CAT SING Y N 2 9D5 CAV CAP SING Y N 3 9D5 CAT CAS DOUB Y N 4 9D5 OAO CAN DOUB N N 5 9D5 CAP CAN SING N N 6 9D5 CAP CAQ DOUB Y N 7 9D5 CAS CAQ SING Y N 8 9D5 CAN NAM SING N N 9 9D5 CAQ NAR SING N N 10 9D5 NAM CAL SING N N 11 9D5 NAR CAL SING N N 12 9D5 CAL CAI SING N N 13 9D5 CAI CAJ DOUB Y N 14 9D5 CAI CAH SING Y N 15 9D5 CAJ CAK SING Y N 16 9D5 CAH CAG DOUB Y N 17 9D5 CAK CAF DOUB Y N 18 9D5 CAG CAF SING Y N 19 9D5 CAF NAB SING N N 20 9D5 NAB CAA SING N N 21 9D5 NAB CAC SING N N 22 9D5 CAC CAD SING N N 23 9D5 CAD OAE SING N N 24 9D5 OAE H1 SING N N 25 9D5 CAD H2 SING N N 26 9D5 CAD H3 SING N N 27 9D5 CAC H4 SING N N 28 9D5 CAC H5 SING N N 29 9D5 CAA H6 SING N N 30 9D5 CAA H7 SING N N 31 9D5 CAA H8 SING N N 32 9D5 CAK H9 SING N N 33 9D5 CAJ H10 SING N N 34 9D5 CAG H11 SING N N 35 9D5 CAH H12 SING N N 36 9D5 CAS H13 SING N N 37 9D5 CAT H14 SING N N 38 9D5 CAU H15 SING N N 39 9D5 CAV H16 SING N N 40 9D5 NAM H17 SING N N 41 9D5 CAL H18 SING N N 42 9D5 NAR H19 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 9D5 InChI InChI 1.03 "InChI=1S/C17H19N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,16,18,21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1" 9D5 InChIKey InChI 1.03 CLTNWAARAUSMKT-INIZCTEOSA-N 9D5 SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2" 9D5 SMILES CACTVS 3.385 "CN(CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2" 9D5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2" 9D5 SMILES "OpenEye OEToolkits" 2.0.6 "CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2" # 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 9D5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{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 9D5 "Create component" 2017-05-10 EBI 9D5 "Initial release" 2018-03-21 RCSB #