data_54G # _chem_comp.id 54G _chem_comp.name "2-hydroxy-5-methylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2016-07-22 _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 152.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54G _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 5CSP _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 54G C2 C1 C 0 1 Y N N 93.024 16.156 131.504 2.185 0.905 -0.011 C2 54G 1 54G C7 C2 C 0 1 Y N N 92.740 13.861 130.927 0.732 -1.001 0.007 C7 54G 2 54G C6 C3 C 0 1 N N N 92.356 12.102 132.696 -1.741 -0.715 -0.006 C6 54G 3 54G C5 C4 C 0 1 Y N N 92.618 13.515 132.279 -0.379 -0.152 -0.003 C5 54G 4 54G C4 C5 C 0 1 Y N N 92.739 14.527 133.248 -0.189 1.237 -0.011 C4 54G 5 54G C3 C6 C 0 1 Y N N 92.924 15.843 132.849 1.097 1.754 -0.021 C3 54G 6 54G O1 O1 O 0 1 N N N 92.344 11.779 133.872 -1.919 -2.050 0.002 O1 54G 7 54G O2 O2 O 0 1 N N N 92.164 11.264 131.724 -2.704 0.026 -0.015 O2 54G 8 54G O O3 O 0 1 N N N 92.618 14.275 134.583 -1.259 2.070 -0.021 O 54G 9 54G C1 C7 C 0 1 Y N N 92.952 15.173 130.524 2.003 -0.469 0.003 C1 54G 10 54G C C8 C 0 1 N N N 93.177 15.506 129.075 3.199 -1.385 0.014 C 54G 11 54G H1 H1 H 0 1 N N N 93.161 17.186 131.210 3.185 1.313 -0.018 H1 54G 12 54G H2 H2 H 0 1 N N N 92.667 13.087 130.178 0.594 -2.072 0.013 H2 54G 13 54G H3 H3 H 0 1 N N N 92.990 16.626 133.590 1.248 2.824 -0.036 H3 54G 14 54G H4 H4 H 0 1 N N N 92.176 10.847 133.943 -2.831 -2.372 0.000 H4 54G 15 54G H5 H5 H 0 1 N N N 92.731 15.083 135.070 -1.574 2.318 0.859 H5 54G 16 54G H6 H6 H 0 1 N N N 92.214 15.744 128.599 3.489 -1.616 -1.011 H6 54G 17 54G H7 H7 H 0 1 N N N 93.848 16.374 128.998 4.028 -0.894 0.524 H7 54G 18 54G H8 H8 H 0 1 N N N 93.634 14.644 128.567 2.946 -2.307 0.537 H8 54G 19 # 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 54G C C1 SING N N 1 54G C1 C7 DOUB Y N 2 54G C1 C2 SING Y N 3 54G C7 C5 SING Y N 4 54G C2 C3 DOUB Y N 5 54G O2 C6 DOUB N N 6 54G C5 C6 SING N N 7 54G C5 C4 DOUB Y N 8 54G C6 O1 SING N N 9 54G C3 C4 SING Y N 10 54G C4 O SING N N 11 54G C2 H1 SING N N 12 54G C7 H2 SING N N 13 54G C3 H3 SING N N 14 54G O1 H4 SING N N 15 54G O H5 SING N N 16 54G C H6 SING N N 17 54G C H7 SING N N 18 54G C H8 SING N N 19 # 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 54G SMILES ACDLabs 12.01 "c1cc(c(cc1C)C(O)=O)O" 54G InChI InChI 1.03 "InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)" 54G InChIKey InChI 1.03 DLGBEGBHXSAQOC-UHFFFAOYSA-N 54G SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O)c(c1)C(O)=O" 54G SMILES CACTVS 3.385 "Cc1ccc(O)c(c1)C(O)=O" 54G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)C(=O)O)O" 54G SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)C(=O)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 54G "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxy-5-methylbenzoic acid" 54G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-methyl-2-oxidanyl-benzoic 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 54G "Create component" 2015-07-23 EBI 54G "Initial release" 2016-07-27 RCSB #