data_1WB # _chem_comp.id 1WB _chem_comp.name "5-methoxybenzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-28 _chem_comp.pdbx_modified_date 2014-11-21 _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 196.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WB _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 4L86 _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 1WB C1 C1 C 0 1 Y N N 41.649 45.307 -54.027 -1.378 0.089 -0.004 C1 1WB 1 1WB CO1 CO1 C 0 1 Y N N 41.902 46.599 -54.458 -0.392 1.075 -0.002 CO1 1WB 2 1WB CO2 CO2 C 0 1 Y N N 42.506 44.694 -53.111 -1.014 -1.259 -0.003 CO2 1WB 3 1WB CM1 CM1 C 0 1 Y N N 43.016 47.263 -53.972 0.953 0.710 -0.000 CM1 1WB 4 1WB CM2 CM2 C 0 1 Y N N 43.622 45.372 -52.630 0.324 -1.618 -0.001 CM2 1WB 5 1WB OM OM O 0 1 N N N 44.492 44.791 -51.729 0.674 -2.931 -0.001 OM 1WB 6 1WB CZ CZ C 0 1 Y N N 43.870 46.663 -53.061 1.308 -0.641 0.000 CZ 1WB 7 1WB CC CC C 0 1 N N N 40.451 44.593 -54.555 -2.805 0.470 0.000 CC 1WB 8 1WB CV CV C 0 1 N N N 44.090 43.740 -50.923 2.071 -3.231 0.001 CV 1WB 9 1WB O1 O1 O 0 1 N N N 39.990 44.897 -55.692 -3.120 1.643 -0.000 O1 1WB 10 1WB O2 O2 O 0 1 N N N 39.908 43.691 -53.859 -3.757 -0.483 0.005 O2 1WB 11 1WB CCC CCC C 0 1 N N N 43.301 48.652 -54.406 2.002 1.750 0.001 CCC 1WB 12 1WB O11 O11 O 0 1 N N N 44.447 49.128 -54.168 3.302 1.396 0.002 O11 1WB 13 1WB O22 O22 O 0 1 N N N 42.393 49.315 -54.985 1.692 2.924 -0.000 O22 1WB 14 1WB H1 H1 H 0 1 N N N 41.240 47.081 -55.162 -0.670 2.118 -0.003 H1 1WB 15 1WB H2 H2 H 0 1 N N N 42.302 43.688 -52.774 -1.777 -2.024 -0.004 H2 1WB 16 1WB H3 H3 H 0 1 N N N 44.728 47.202 -52.688 2.350 -0.925 0.001 H3 1WB 17 1WB H4 H4 H 0 1 N N N 44.928 43.427 -50.283 2.211 -4.312 0.002 H4 1WB 18 1WB H5 H5 H 0 1 N N N 43.248 44.063 -50.293 2.536 -2.805 -0.888 H5 1WB 19 1WB H6 H6 H 0 1 N N N 43.774 42.895 -51.553 2.533 -2.805 0.892 H6 1WB 20 1WB H7 H7 H 0 1 N N N 39.163 43.334 -54.328 -4.677 -0.185 0.007 H7 1WB 21 1WB H8 H8 H 0 1 N N N 44.492 50.022 -54.487 3.951 2.112 0.003 H8 1WB 22 # 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 1WB O1 CC DOUB N N 1 1WB O22 CCC DOUB N N 2 1WB CC C1 SING N N 3 1WB CC O2 SING N N 4 1WB CO1 C1 DOUB Y N 5 1WB CO1 CM1 SING Y N 6 1WB CCC O11 SING N N 7 1WB CCC CM1 SING N N 8 1WB C1 CO2 SING Y N 9 1WB CM1 CZ DOUB Y N 10 1WB CO2 CM2 DOUB Y N 11 1WB CZ CM2 SING Y N 12 1WB CM2 OM SING N N 13 1WB OM CV SING N N 14 1WB CO1 H1 SING N N 15 1WB CO2 H2 SING N N 16 1WB CZ H3 SING N N 17 1WB CV H4 SING N N 18 1WB CV H5 SING N N 19 1WB CV H6 SING N N 20 1WB O2 H7 SING N N 21 1WB O11 H8 SING N N 22 # 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 1WB SMILES ACDLabs 12.01 "O=C(O)c1cc(OC)cc(C(=O)O)c1" 1WB InChI InChI 1.03 "InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)" 1WB InChIKey InChI 1.03 POSMIIJADZKUPL-UHFFFAOYSA-N 1WB SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(c1)C(O)=O)C(O)=O" 1WB SMILES CACTVS 3.385 "COc1cc(cc(c1)C(O)=O)C(O)=O" 1WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)C(=O)O)C(=O)O" 1WB SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)C(=O)O)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 1WB "SYSTEMATIC NAME" ACDLabs 12.01 "5-methoxybenzene-1,3-dicarboxylic acid" 1WB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methoxybenzene-1,3-dicarboxylic 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 1WB "Create component" 2013-06-28 RCSB 1WB "Initial release" 2014-11-26 RCSB #