data_EYM # _chem_comp.id EYM _chem_comp.name "3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2018-02-12 _chem_comp.pdbx_modified_date 2018-02-23 _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 232.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYM _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 6CEE _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 EYM C8 C1 C 0 1 Y N N -1.107 5.424 4.434 -3.178 2.511 -0.000 C8 EYM 1 EYM C5 C2 C 0 1 N N N 3.408 3.497 8.372 4.167 0.472 -0.000 C5 EYM 2 EYM C6 C3 C 0 1 Y N N -0.364 3.945 6.182 -1.336 0.978 0.000 C6 EYM 3 EYM N1 N1 N 0 1 N N N 0.689 3.277 6.796 -0.007 0.758 0.001 N1 EYM 4 EYM C2 C4 C 0 1 N N N 0.432 2.456 7.764 0.473 -0.452 0.000 C2 EYM 5 EYM C4 C5 C 0 1 N N N 2.931 2.127 7.983 2.676 0.688 0.000 C4 EYM 6 EYM O2 O1 O 0 1 N N N -1.152 1.401 9.207 0.015 -2.739 0.000 O2 EYM 7 EYM C1 C6 C 0 1 N N N -0.959 2.172 8.281 -0.432 -1.606 -0.000 C1 EYM 8 EYM C3 C7 C 0 1 N N N 1.561 1.781 8.467 1.965 -0.667 0.000 C3 EYM 9 EYM O1 O2 O 0 1 N N N 2.988 4.113 9.354 4.998 1.527 -0.000 O1 EYM 10 EYM O O3 O 0 1 N N N 4.285 3.939 7.541 4.616 -0.650 -0.000 O EYM 11 EYM C11 C8 C 0 1 Y N N -1.700 3.769 6.587 -2.240 -0.101 0.000 C11 EYM 12 EYM N N2 N 0 1 N N N -1.958 2.879 7.653 -1.767 -1.397 -0.000 N EYM 13 EYM C C9 C 0 1 N N N -3.316 2.763 8.193 -2.697 -2.529 -0.001 C EYM 14 EYM C10 C10 C 0 1 Y N N -2.724 4.432 5.915 -3.609 0.148 0.001 C10 EYM 15 EYM C9 C11 C 0 1 Y N N -2.417 5.245 4.834 -4.070 1.447 -0.000 C9 EYM 16 EYM C7 C12 C 0 1 Y N N -0.075 4.788 5.107 -1.832 2.291 0.000 C7 EYM 17 EYM H1 H1 H 0 1 N N N -0.885 6.063 3.592 -3.554 3.523 -0.005 H1 EYM 18 EYM H2 H2 H 0 1 N N N 2.933 2.063 6.885 2.390 1.248 0.890 H2 EYM 19 EYM H3 H3 H 0 1 N N N 3.636 1.389 8.394 2.390 1.248 -0.890 H3 EYM 20 EYM H4 H4 H 0 1 N N N 1.503 2.048 9.532 2.251 -1.228 0.890 H4 EYM 21 EYM H5 H5 H 0 1 N N N 1.428 0.695 8.353 2.251 -1.228 -0.890 H5 EYM 22 EYM H6 H6 H 0 1 N N N 3.412 4.962 9.401 5.946 1.339 -0.000 H6 EYM 23 EYM H7 H7 H 0 1 N N N -3.324 2.028 9.011 -2.928 -2.809 -1.028 H7 EYM 24 EYM H8 H8 H 0 1 N N N -3.643 3.741 8.576 -2.240 -3.375 0.513 H8 EYM 25 EYM H9 H9 H 0 1 N N N -4.000 2.433 7.397 -3.615 -2.245 0.513 H9 EYM 26 EYM H10 H10 H 0 1 N N N -3.749 4.314 6.233 -4.309 -0.675 0.000 H10 EYM 27 EYM H11 H11 H 0 1 N N N -3.211 5.744 4.299 -5.133 1.638 -0.000 H11 EYM 28 EYM H12 H12 H 0 1 N N N 0.949 4.944 4.801 -1.148 3.127 -0.000 H12 EYM 29 # 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 EYM C8 C9 DOUB Y N 1 EYM C8 C7 SING Y N 2 EYM C9 C10 SING Y N 3 EYM C7 C6 DOUB Y N 4 EYM C10 C11 DOUB Y N 5 EYM C6 C11 SING Y N 6 EYM C6 N1 SING N N 7 EYM C11 N SING N N 8 EYM N1 C2 DOUB N N 9 EYM O C5 DOUB N N 10 EYM N C SING N N 11 EYM N C1 SING N N 12 EYM C2 C1 SING N N 13 EYM C2 C3 SING N N 14 EYM C4 C5 SING N N 15 EYM C4 C3 SING N N 16 EYM C1 O2 DOUB N N 17 EYM C5 O1 SING N N 18 EYM C8 H1 SING N N 19 EYM C4 H2 SING N N 20 EYM C4 H3 SING N N 21 EYM C3 H4 SING N N 22 EYM C3 H5 SING N N 23 EYM O1 H6 SING N N 24 EYM C H7 SING N N 25 EYM C H8 SING N N 26 EYM C H9 SING N N 27 EYM C10 H10 SING N N 28 EYM C9 H11 SING N N 29 EYM C7 H12 SING N N 30 # 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 EYM SMILES ACDLabs 12.01 "c2ccc1c(N=C(C(=O)N1C)CCC(O)=O)c2" EYM InChI InChI 1.03 "InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)" EYM InChIKey InChI 1.03 JIXBAXULUJSRDR-UHFFFAOYSA-N EYM SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=Nc2ccccc12)CCC(O)=O" EYM SMILES CACTVS 3.385 "CN1C(=O)C(=Nc2ccccc12)CCC(O)=O" EYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2N=C(C1=O)CCC(=O)O" EYM SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2N=C(C1=O)CCC(=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 EYM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid" EYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-methyl-3-oxidanylidene-quinoxalin-2-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 EYM "Create component" 2018-02-12 RCSB EYM "Initial release" 2018-02-28 RCSB #