data_5GV # _chem_comp.id 5GV _chem_comp.name "(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-05-20 _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 220.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GV _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 5DYA _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 5GV O O1 O 0 1 N N N 14.733 0.808 -8.624 3.173 -2.205 0.202 O 5GV 1 5GV C C1 C 0 1 N N N 14.809 1.399 -7.550 2.347 -1.317 0.181 C 5GV 2 5GV NAI N1 N 0 1 N N N 13.619 1.697 -6.876 1.040 -1.625 0.094 NAI 5GV 3 5GV CAO C2 C 0 1 Y N N 13.625 2.373 -5.652 0.061 -0.630 0.210 CAO 5GV 4 5GV CAG C3 C 0 1 Y N N 12.436 2.628 -4.981 -1.260 -0.911 -0.081 CAG 5GV 5 5GV CAM C4 C 0 1 Y N N 12.466 3.306 -3.766 -2.224 0.096 0.031 CAM 5GV 6 5GV CAK C5 C 0 1 N N N 11.286 3.577 -3.083 -3.635 -0.199 -0.277 CAK 5GV 7 5GV OAD O2 O 0 1 N N N 11.323 4.244 -2.025 -4.565 0.771 -0.170 OAD 5GV 8 5GV OAB O3 O 0 1 N N N 10.191 3.178 -3.536 -3.961 -1.316 -0.627 OAB 5GV 9 5GV CAE C6 C 0 1 Y N N 13.677 3.725 -3.225 -1.851 1.382 0.433 CAE 5GV 10 5GV CAF C7 C 0 1 Y N N 14.866 3.468 -3.898 -0.532 1.657 0.725 CAF 5GV 11 5GV CAN C8 C 0 1 Y N N 14.832 2.788 -5.109 0.424 0.657 0.619 CAN 5GV 12 5GV N N2 N 0 1 N N N 16.022 2.535 -5.791 1.760 0.913 0.932 N 5GV 13 5GV CA C9 C 0 1 N N R 16.069 1.724 -7.030 2.795 0.120 0.260 CA 5GV 14 5GV CB C10 C 0 1 N N N 16.879 2.461 -8.096 3.013 0.666 -1.153 CB 5GV 15 5GV CAA C11 C 0 1 N N N 16.223 3.820 -8.348 3.586 2.082 -1.070 CAA 5GV 16 5GV H1 H1 H 0 1 N N N 12.746 1.421 -7.278 0.773 -2.546 -0.050 H1 5GV 17 5GV H2 H2 H 0 1 N N N 11.495 2.302 -5.399 -1.547 -1.904 -0.393 H2 5GV 18 5GV H3 H3 H 0 1 N N N 10.441 4.360 -1.692 -5.477 0.530 -0.382 H3 5GV 19 5GV H4 H4 H 0 1 N N N 13.694 4.250 -2.282 -2.595 2.159 0.516 H4 5GV 20 5GV H5 H5 H 0 1 N N N 15.808 3.794 -3.483 -0.243 2.650 1.035 H5 5GV 21 5GV H6 H6 H 0 1 N N N 16.626 2.079 -5.137 1.999 1.594 1.580 H6 5GV 22 5GV H7 H7 H 0 1 N N N 16.607 0.793 -6.800 3.726 0.182 0.823 H7 5GV 23 5GV H8 H8 H 0 1 N N N 16.888 1.875 -9.027 3.711 0.023 -1.688 H8 5GV 24 5GV H9 H9 H 0 1 N N N 17.911 2.606 -7.744 2.061 0.690 -1.684 H9 5GV 25 5GV H10 H10 H 0 1 N N N 16.793 4.366 -9.114 2.888 2.726 -0.535 H10 5GV 26 5GV H11 H11 H 0 1 N N N 15.191 3.670 -8.697 4.538 2.059 -0.539 H11 5GV 27 5GV H12 H12 H 0 1 N N N 16.213 4.401 -7.414 3.741 2.471 -2.076 H12 5GV 28 # 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 5GV O C DOUB N N 1 5GV CAA CB SING N N 2 5GV CB CA SING N N 3 5GV C CA SING N N 4 5GV C NAI SING N N 5 5GV CA N SING N N 6 5GV NAI CAO SING N N 7 5GV N CAN SING N N 8 5GV CAO CAN DOUB Y N 9 5GV CAO CAG SING Y N 10 5GV CAN CAF SING Y N 11 5GV CAG CAM DOUB Y N 12 5GV CAF CAE DOUB Y N 13 5GV CAM CAE SING Y N 14 5GV CAM CAK SING N N 15 5GV OAB CAK DOUB N N 16 5GV CAK OAD SING N N 17 5GV NAI H1 SING N N 18 5GV CAG H2 SING N N 19 5GV OAD H3 SING N N 20 5GV CAE H4 SING N N 21 5GV CAF H5 SING N N 22 5GV N H6 SING N N 23 5GV CA H7 SING N N 24 5GV CB H8 SING N N 25 5GV CB H9 SING N N 26 5GV CAA H10 SING N N 27 5GV CAA H11 SING N N 28 5GV CAA H12 SING N N 29 # 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 5GV SMILES ACDLabs 12.01 "O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC" 5GV InChI InChI 1.03 "InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1" 5GV InChIKey InChI 1.03 RSQRDVPENVGBIX-SSDOTTSWSA-N 5GV SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1Nc2ccc(cc2NC1=O)C(O)=O" 5GV SMILES CACTVS 3.385 "CC[CH]1Nc2ccc(cc2NC1=O)C(O)=O" 5GV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H]1C(=O)Nc2cc(ccc2N1)C(=O)O" 5GV SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(=O)Nc2cc(ccc2N1)C(=O)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 5GV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid" 5GV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-ethyl-3-oxidanylidene-2,4-dihydro-1H-quinoxaline-6-carboxylic 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 5GV "Create component" 2015-09-24 EBI 5GV "Initial release" 2016-05-25 RCSB #