data_O4Y # _chem_comp.id O4Y _chem_comp.name "(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-11 _chem_comp.pdbx_modified_date 2019-09-13 _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 218.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O4Y _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 6P9G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 O4Y C1 C1 C 0 1 N N N 2.141 20.600 12.100 2.685 0.165 -1.839 C1 O4Y 1 O4Y C2 C2 C 0 1 N N R 1.671 21.630 11.063 2.153 0.524 -0.450 C2 O4Y 2 O4Y C3 C3 C 0 1 N N N 0.298 21.284 10.453 2.989 -0.162 0.600 C3 O4Y 3 O4Y O1 O1 O 0 1 N N N -0.720 21.588 11.161 4.304 0.091 0.682 O1 O4Y 4 O4Y O2 O2 O 0 1 N N N 0.310 20.755 9.322 2.474 -0.939 1.369 O2 O4Y 5 O4Y N1 N1 N 0 1 N N N 2.711 21.865 10.054 0.761 0.083 -0.332 N1 O4Y 6 O4Y C4 C4 C 0 1 N N N 3.626 20.878 9.787 0.458 -1.234 -0.474 C4 O4Y 7 O4Y N2 N2 N 0 1 N N N 4.599 20.962 8.960 -0.749 -1.702 -0.384 N2 O4Y 8 O4Y C5 C5 C 0 1 Y N N 4.765 22.173 8.299 -1.810 -0.893 -0.136 C5 O4Y 9 O4Y C6 C6 C 0 1 Y N N 5.839 22.305 7.409 -3.109 -1.395 -0.043 C6 O4Y 10 O4Y C7 C7 C 0 1 Y N N 6.065 23.493 6.773 -4.156 -0.536 0.206 C7 O4Y 11 O4Y C8 C8 C 0 1 Y N N 5.195 24.582 6.967 -3.937 0.825 0.365 C8 O4Y 12 O4Y C9 C9 C 0 1 Y N N 4.109 24.470 7.806 -2.663 1.345 0.277 C9 O4Y 13 O4Y C10 C10 C 0 1 Y N N 3.897 23.264 8.509 -1.590 0.493 0.027 C10 O4Y 14 O4Y C11 C11 C 0 1 N N N 2.788 23.114 9.448 -0.210 0.990 -0.077 C11 O4Y 15 O4Y O3 O3 O 0 1 N N N 1.949 23.975 9.700 0.048 2.172 0.054 O3 O4Y 16 O4Y H1 H1 H 0 1 N N N 1.347 20.440 12.845 2.633 -0.914 -1.981 H1 O4Y 17 O4Y H2 H2 H 0 1 N N N 2.367 19.649 11.596 2.081 0.661 -2.599 H2 O4Y 18 O4Y H3 H3 H 0 1 N N N 3.046 20.973 12.603 3.721 0.493 -1.927 H3 O4Y 19 O4Y H4 H4 H 0 1 N N N 1.534 22.575 11.609 2.206 1.603 -0.309 H4 O4Y 20 O4Y H5 H5 H 0 1 N N N -1.513 21.349 10.696 4.798 -0.373 1.372 H5 O4Y 21 O4Y H6 H6 H 0 1 N N N 3.515 19.947 10.323 1.263 -1.926 -0.673 H6 O4Y 22 O4Y H7 H7 H 0 1 N N N 6.491 21.464 7.225 -3.292 -2.453 -0.165 H7 O4Y 23 O4Y H8 H8 H 0 1 N N N 6.917 23.597 6.117 -5.160 -0.927 0.278 H8 O4Y 24 O4Y H9 H9 H 0 1 N N N 5.381 25.514 6.453 -4.771 1.483 0.558 H9 O4Y 25 O4Y H10 H10 H 0 1 N N N 3.425 25.297 7.925 -2.499 2.405 0.401 H10 O4Y 26 # # 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 O4Y C7 C8 DOUB Y N 1 O4Y C7 C6 SING Y N 2 O4Y C8 C9 SING Y N 3 O4Y C6 C5 DOUB Y N 4 O4Y C9 C10 DOUB Y N 5 O4Y C5 C10 SING Y N 6 O4Y C5 N2 SING N N 7 O4Y C10 C11 SING N N 8 O4Y N2 C4 DOUB N N 9 O4Y O2 C3 DOUB N N 10 O4Y C11 O3 DOUB N N 11 O4Y C11 N1 SING N N 12 O4Y C4 N1 SING N N 13 O4Y N1 C2 SING N N 14 O4Y C3 C2 SING N N 15 O4Y C3 O1 SING N N 16 O4Y C2 C1 SING N N 17 O4Y C1 H1 SING N N 18 O4Y C1 H2 SING N N 19 O4Y C1 H3 SING N N 20 O4Y C2 H4 SING N N 21 O4Y O1 H5 SING N N 22 O4Y C4 H6 SING N N 23 O4Y C6 H7 SING N N 24 O4Y C7 H8 SING N N 25 O4Y C8 H9 SING N N 26 O4Y C9 H10 SING N N 27 # # 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 O4Y SMILES ACDLabs 12.01 "CC(C(O)=O)N2C=Nc1c(cccc1)C2=O" O4Y InChI InChI 1.03 "InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1" O4Y InChIKey InChI 1.03 AOIOGRLXASIYJK-SSDOTTSWSA-N O4Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O" O4Y SMILES CACTVS 3.385 "C[CH](N1C=Nc2ccccc2C1=O)C(O)=O" O4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)N1C=Nc2ccccc2C1=O" O4Y SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)N1C=Nc2ccccc2C1=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 O4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid" O4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-(4-oxidanylidenequinazolin-3-yl)propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O4Y "Create component" 2019-06-11 RCSB O4Y "Initial release" 2019-09-18 RCSB ##