data_EY7 # _chem_comp.id EY7 _chem_comp.name "3-(3-methoxyquinoxalin-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 EY7 _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 6CEC _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 EY7 O1 O1 O 0 1 N N N 2.981 4.130 9.341 -4.842 -1.008 -1.209 O1 EY7 1 EY7 O2 O2 O 0 1 N N N 4.386 3.929 7.588 -4.366 -0.677 0.923 O2 EY7 2 EY7 C3 C1 C 0 1 N N N 1.509 1.929 8.310 -1.750 -0.279 0.770 C3 EY7 3 EY7 C5 C2 C 0 1 N N N 3.529 3.489 8.294 -3.975 -0.751 -0.218 C5 EY7 4 EY7 C7 C3 C 0 1 Y N N 0.798 5.272 4.895 2.706 -2.036 0.179 C7 EY7 5 EY7 C8 C4 C 0 1 Y N N -0.033 6.069 4.156 4.021 -1.835 -0.109 C8 EY7 6 EY7 C9 C5 C 0 1 Y N N -1.414 6.040 4.360 4.504 -0.560 -0.398 C9 EY7 7 EY7 C4 C6 C 0 1 N N N 2.988 2.111 8.051 -2.513 -0.556 -0.527 C4 EY7 8 EY7 C2 C7 C 0 1 Y N N 0.590 2.798 7.493 -0.288 -0.084 0.460 C2 EY7 9 EY7 N N1 N 0 1 Y N N 1.112 3.597 6.590 0.520 -1.117 0.461 N EY7 10 EY7 C6 C8 C 0 1 Y N N 0.265 4.393 5.864 1.819 -0.947 0.186 C6 EY7 11 EY7 C11 C9 C 0 1 Y N N -1.140 4.351 6.066 2.311 0.350 -0.103 C11 EY7 12 EY7 C10 C10 C 0 1 Y N N -1.969 5.202 5.293 3.674 0.518 -0.401 C10 EY7 13 EY7 N1 N2 N 0 1 Y N N -1.704 3.500 6.986 1.472 1.393 -0.099 N1 EY7 14 EY7 C1 C11 C 0 1 Y N N -0.876 2.757 7.662 0.197 1.203 0.174 C1 EY7 15 EY7 O O3 O 0 1 N N N -1.256 1.831 8.573 -0.655 2.258 0.178 O EY7 16 EY7 C C12 C 0 1 N N N -2.632 1.840 8.991 -0.100 3.540 -0.121 C EY7 17 EY7 H1 H1 H 0 1 N N N 3.381 4.987 9.433 -5.770 -1.125 -0.962 H1 EY7 18 EY7 H2 H2 H 0 1 N N N 1.323 2.146 9.372 -2.145 0.622 1.239 H2 EY7 19 EY7 H3 H3 H 0 1 N N N 1.256 0.879 8.100 -1.868 -1.124 1.448 H3 EY7 20 EY7 H4 H4 H 0 1 N N N 1.866 5.315 4.737 2.345 -3.031 0.398 H4 EY7 21 EY7 H5 H5 H 0 1 N N N 0.383 6.727 3.408 4.700 -2.674 -0.112 H5 EY7 22 EY7 H6 H6 H 0 1 N N N -2.053 6.686 3.776 5.552 -0.426 -0.623 H6 EY7 23 EY7 H7 H7 H 0 1 N N N 3.181 1.854 6.999 -2.395 0.289 -1.206 H7 EY7 24 EY7 H8 H8 H 0 1 N N N 3.533 1.414 8.705 -2.118 -1.457 -0.997 H8 EY7 25 EY7 H9 H9 H 0 1 N N N -3.039 5.190 5.439 4.062 1.501 -0.628 H9 EY7 26 EY7 H10 H10 H 0 1 N N N -2.797 1.040 9.728 -0.886 4.294 -0.084 H10 EY7 27 EY7 H11 H11 H 0 1 N N N -2.870 2.813 9.446 0.671 3.783 0.612 H11 EY7 28 EY7 H12 H12 H 0 1 N N N -3.281 1.675 8.119 0.340 3.523 -1.118 H12 EY7 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 EY7 C8 C9 DOUB Y N 1 EY7 C8 C7 SING Y N 2 EY7 C9 C10 SING Y N 3 EY7 C7 C6 DOUB Y N 4 EY7 C10 C11 DOUB Y N 5 EY7 C6 C11 SING Y N 6 EY7 C6 N SING Y N 7 EY7 C11 N1 SING Y N 8 EY7 N C2 DOUB Y N 9 EY7 N1 C1 DOUB Y N 10 EY7 C2 C1 SING Y N 11 EY7 C2 C3 SING N N 12 EY7 O2 C5 DOUB N N 13 EY7 C1 O SING N N 14 EY7 C4 C5 SING N N 15 EY7 C4 C3 SING N N 16 EY7 C5 O1 SING N N 17 EY7 O C SING N N 18 EY7 O1 H1 SING N N 19 EY7 C3 H2 SING N N 20 EY7 C3 H3 SING N N 21 EY7 C7 H4 SING N N 22 EY7 C8 H5 SING N N 23 EY7 C9 H6 SING N N 24 EY7 C4 H7 SING N N 25 EY7 C4 H8 SING N N 26 EY7 C10 H9 SING N N 27 EY7 C H10 SING N N 28 EY7 C H11 SING N N 29 EY7 C 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 EY7 SMILES ACDLabs 12.01 "OC(=O)CCc2c(nc1c(cccc1)n2)OC" EY7 InChI InChI 1.03 "InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)" EY7 InChIKey InChI 1.03 CTIQZKAWWUSNIN-UHFFFAOYSA-N EY7 SMILES_CANONICAL CACTVS 3.385 "COc1nc2ccccc2nc1CCC(O)=O" EY7 SMILES CACTVS 3.385 "COc1nc2ccccc2nc1CCC(O)=O" EY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(nc2ccccc2n1)CCC(=O)O" EY7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(nc2ccccc2n1)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 EY7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-methoxyquinoxalin-2-yl)propanoic acid" EY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-methoxyquinoxalin-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 EY7 "Create component" 2018-02-12 RCSB EY7 "Initial release" 2018-02-28 RCSB #