data_BG9 # _chem_comp.id BG9 _chem_comp.name "(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2020-01-10 _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 218.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BG9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6J31 _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 BG9 C1 C1 C 0 1 Y N N 40.129 116.597 77.005 0.693 3.470 -0.000 C1 BG9 1 BG9 C2 C2 C 0 1 Y N N 39.956 116.043 75.736 1.394 2.282 0.000 C2 BG9 2 BG9 C3 C3 C 0 1 Y N N 39.579 114.707 75.600 0.707 1.066 0.000 C3 BG9 3 BG9 C4 C4 C 0 1 Y N N 39.355 113.924 76.742 -0.707 1.066 0.000 C4 BG9 4 BG9 C5 C5 C 0 1 Y N N 39.526 114.481 78.009 -1.394 2.282 -0.000 C5 BG9 5 BG9 C6 C6 C 0 1 Y N N 39.912 115.816 78.141 -0.693 3.470 -0.001 C6 BG9 6 BG9 C7 C7 C 0 1 N N N 38.925 112.445 76.624 -1.447 -0.203 0.000 C7 BG9 7 BG9 C8 C8 C 0 1 N N N 39.829 111.462 76.628 -2.797 -0.197 0.000 C8 BG9 8 BG9 C9 C9 C 0 1 N N N 39.367 109.996 76.513 -3.534 -1.461 -0.000 C9 BG9 9 BG9 C10 C10 C 0 1 N N N 39.394 114.133 74.182 1.447 -0.203 0.000 C10 BG9 10 BG9 C11 C11 C 0 1 N N N 39.998 114.749 73.161 2.797 -0.197 -0.000 C11 BG9 11 BG9 C12 C12 C 0 1 N N N 39.825 114.212 71.729 3.534 -1.461 -0.000 C12 BG9 12 BG9 O1 O1 O 0 1 N N N 39.299 109.645 75.151 -2.931 -2.517 -0.000 O1 BG9 13 BG9 O2 O2 O 0 1 N N N 39.518 114.961 70.862 2.931 -2.517 0.000 O2 BG9 14 BG9 H1 H1 H 0 1 N N N 40.430 117.629 77.108 1.229 4.408 0.004 H1 BG9 15 BG9 H2 H2 H 0 1 N N N 40.114 116.650 74.857 2.474 2.291 -0.000 H2 BG9 16 BG9 H3 H3 H 0 1 N N N 39.359 113.878 78.890 -2.474 2.291 -0.001 H3 BG9 17 BG9 H4 H4 H 0 1 N N N 40.043 116.245 79.123 -1.229 4.408 0.004 H4 BG9 18 BG9 H5 H5 H 0 1 N N N 37.876 112.202 76.537 -0.911 -1.141 0.000 H5 BG9 19 BG9 H6 H6 H 0 1 N N N 40.881 111.694 76.712 -3.333 0.741 0.000 H6 BG9 20 BG9 H9 H9 H 0 1 N N N 38.790 113.253 74.017 0.911 -1.141 0.001 H9 BG9 21 BG9 H10 H10 H 0 1 N N N 40.607 115.623 73.341 3.333 0.741 -0.000 H10 BG9 22 BG9 O3 O3 O 0 1 N N N ? ? ? -4.884 -1.454 -0.000 O3 BG9 23 BG9 O4 O4 O 0 1 N N N 40.022 112.781 71.426 4.884 -1.454 -0.000 O4 BG9 24 BG9 H7 H7 H 0 1 N N N ? ? ? -5.281 -2.336 -0.000 H7 BG9 25 BG9 H8 H8 H 0 1 N N N 39.866 112.628 70.502 5.281 -2.336 -0.000 H8 BG9 26 # # 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 BG9 O2 C12 DOUB N N 1 BG9 C12 C11 SING N N 2 BG9 C11 C10 DOUB N E 3 BG9 C10 C3 SING N N 4 BG9 O1 C9 DOUB N N 5 BG9 C3 C2 DOUB Y N 6 BG9 C3 C4 SING Y N 7 BG9 C2 C1 SING Y N 8 BG9 C9 C8 SING N N 9 BG9 C7 C8 DOUB N E 10 BG9 C7 C4 SING N N 11 BG9 C4 C5 DOUB Y N 12 BG9 C1 C6 DOUB Y N 13 BG9 C5 C6 SING Y N 14 BG9 C1 H1 SING N N 15 BG9 C2 H2 SING N N 16 BG9 C5 H3 SING N N 17 BG9 C6 H4 SING N N 18 BG9 C7 H5 SING N N 19 BG9 C8 H6 SING N N 20 BG9 C10 H9 SING N N 21 BG9 C11 H10 SING N N 22 BG9 C9 O3 SING N N 23 BG9 C12 O4 SING N N 24 BG9 O3 H7 SING N N 25 BG9 O4 H8 SING N N 26 # # 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 BG9 SMILES ACDLabs 12.01 "c1ccc(c(c1)[C@H]=[C@H]C(O)=O)C=[C@H]C(O)=O" BG9 InChI InChI 1.03 "InChI=1S/C12H10O4/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+" BG9 InChIKey InChI 1.03 ZFCNOKDRWHSHNR-KQQUZDAGSA-N BG9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1ccccc1/C=C/C(O)=O" BG9 SMILES CACTVS 3.385 "OC(=O)C=Cc1ccccc1C=CC(O)=O" BG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1)/C=C/C(=O)O)/C=C/C(=O)O" BG9 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=CC(=O)O)C=CC(=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 BG9 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)" BG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[2-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]prop-2-enoic 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 BG9 "Create component" 2019-01-31 PDBJ BG9 "Initial release" 2020-01-15 RCSB ##