data_ZGC # _chem_comp.id ZGC _chem_comp.name "3-(4-methoxyphenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 180.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZGC _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 3P6E _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 ZGC C1 C1 C 0 1 N N N 3.984 6.315 22.766 -4.766 0.955 0.257 C1 ZGC 1 ZGC O1 O1 O 0 1 N N N 3.319 6.837 21.590 -4.055 -0.278 0.386 O1 ZGC 2 ZGC C2 C2 C 0 1 Y N N 4.233 7.054 20.610 -2.725 -0.256 0.107 C2 ZGC 3 ZGC O2 O2 O 0 1 N N N 5.844 4.973 15.285 4.602 0.403 1.171 O2 ZGC 4 ZGC C3 C3 C 0 1 Y N N 3.965 6.649 19.298 -2.116 0.930 -0.278 C3 ZGC 5 ZGC O3 O3 O 0 1 N N N 5.547 7.175 15.252 4.100 -0.060 -0.930 O3 ZGC 6 ZGC C4 C4 C 0 1 Y N N 4.919 6.824 18.296 -0.764 0.950 -0.561 C4 ZGC 7 ZGC C5 C5 C 0 1 Y N N 5.454 7.644 20.901 -1.974 -1.417 0.212 C5 ZGC 8 ZGC C6 C6 C 0 1 Y N N 6.425 7.786 19.892 -0.622 -1.392 -0.073 C6 ZGC 9 ZGC C7 C7 C 0 1 Y N N 6.161 7.398 18.571 -0.018 -0.210 -0.461 C7 ZGC 10 ZGC C8 C8 C 0 1 N N N 7.237 7.595 17.441 1.457 -0.186 -0.771 C8 ZGC 11 ZGC C9 C9 C 0 1 N N N 7.388 6.345 16.529 2.241 0.124 0.506 C9 ZGC 12 ZGC C10 C10 C 0 1 N N N 6.177 6.146 15.593 3.715 0.149 0.196 C10 ZGC 13 ZGC H1 H1 H 0 1 N N N 3.243 6.139 23.560 -5.814 0.798 0.509 H1 ZGC 14 ZGC H1A H1A H 0 1 N N N 4.483 5.368 22.515 -4.337 1.694 0.934 H1A ZGC 15 ZGC H1B H1B H 0 1 N N N 4.732 7.042 23.117 -4.688 1.314 -0.769 H1B ZGC 16 ZGC HO2 HO2 H 0 1 N N N 5.052 4.995 14.761 5.537 0.408 0.924 HO2 ZGC 17 ZGC H3 H3 H 0 1 N N N 3.013 6.198 19.060 -2.698 1.836 -0.356 H3 ZGC 18 ZGC H4 H4 H 0 1 N N N 4.692 6.509 17.288 -0.289 1.872 -0.861 H4 ZGC 19 ZGC H5 H5 H 0 1 N N N 5.660 7.994 21.902 -2.445 -2.340 0.515 H5 ZGC 20 ZGC H6 H6 H 0 1 N N N 7.391 8.201 20.140 -0.036 -2.296 0.009 H6 ZGC 21 ZGC H8 H8 H 0 1 N N N 6.931 8.446 16.815 1.763 -1.157 -1.159 H8 ZGC 22 ZGC H8A H8A H 0 1 N N N 8.208 7.796 17.918 1.658 0.583 -1.517 H8A ZGC 23 ZGC H9 H9 H 0 1 N N N 8.289 6.472 15.911 1.934 1.096 0.893 H9 ZGC 24 ZGC H9A H9A H 0 1 N N N 7.483 5.456 17.170 2.039 -0.644 1.252 H9A ZGC 25 # 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 ZGC O1 C1 SING N N 1 ZGC C1 H1 SING N N 2 ZGC C1 H1A SING N N 3 ZGC C1 H1B SING N N 4 ZGC C2 O1 SING N N 5 ZGC C3 C2 DOUB Y N 6 ZGC C2 C5 SING Y N 7 ZGC O2 C10 SING N N 8 ZGC O2 HO2 SING N N 9 ZGC C4 C3 SING Y N 10 ZGC C3 H3 SING N N 11 ZGC O3 C10 DOUB N N 12 ZGC C4 C7 DOUB Y N 13 ZGC C4 H4 SING N N 14 ZGC C6 C5 DOUB Y N 15 ZGC C5 H5 SING N N 16 ZGC C7 C6 SING Y N 17 ZGC C6 H6 SING N N 18 ZGC C8 C7 SING N N 19 ZGC C9 C8 SING N N 20 ZGC C8 H8 SING N N 21 ZGC C8 H8A SING N N 22 ZGC C10 C9 SING N N 23 ZGC C9 H9 SING N N 24 ZGC C9 H9A SING N N 25 # 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 ZGC SMILES ACDLabs 12.01 "O=C(O)CCc1ccc(OC)cc1" ZGC SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CCC(O)=O)cc1" ZGC SMILES CACTVS 3.370 "COc1ccc(CCC(O)=O)cc1" ZGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)CCC(=O)O" ZGC SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)CCC(=O)O" ZGC InChI InChI 1.03 "InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)" ZGC InChIKey InChI 1.03 FIUFLISGGHNPSM-UHFFFAOYSA-N # 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 ZGC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-methoxyphenyl)propanoic acid" ZGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(4-methoxyphenyl)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 ZGC "Create component" 2010-11-15 RCSB ZGC "Modify aromatic_flag" 2011-06-04 RCSB ZGC "Modify descriptor" 2011-06-04 RCSB #