data_VII # _chem_comp.id VII _chem_comp.name "2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-30 _chem_comp.pdbx_modified_date 2021-03-13 _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 308.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VII _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 VII C17 C17 C 0 1 Y N N 18.363 24.210 4.666 3.475 -0.293 -0.757 C17 VII 1 VII C16 C16 C 0 1 Y N N 18.271 24.385 6.043 4.769 -0.769 -0.739 C16 VII 2 VII C15 C15 C 0 1 Y N N 18.525 25.634 6.594 5.094 -1.872 0.031 C15 VII 3 VII C14 C14 C 0 1 Y N N 18.894 26.706 5.771 4.126 -2.501 0.794 C14 VII 4 VII C13 C13 C 0 1 Y N N 18.987 26.544 4.389 2.829 -2.033 0.790 C13 VII 5 VII C12 C12 C 0 1 Y N N 18.712 25.293 3.837 2.493 -0.920 0.015 C12 VII 6 VII C10 C10 C 0 1 Y N N 18.846 25.005 2.385 1.108 -0.413 0.006 C10 VII 7 VII O11 O11 O 0 1 Y N N 18.582 23.755 1.843 0.000 -1.169 0.000 O11 VII 8 VII C9 C9 C 0 1 Y N N 19.330 25.847 1.263 0.738 0.923 0.002 C9 VII 9 VII C18 C18 C 0 1 N N N 19.784 27.256 1.291 1.627 2.092 0.007 C18 VII 10 VII O22 O22 O 0 1 N N N 19.016 28.183 0.947 2.003 2.575 -1.044 O22 VII 11 VII O23 O23 O 0 1 N N N 20.961 27.490 1.664 2.027 2.630 1.177 O23 VII 12 VII C8 C8 C 0 1 Y N N 19.313 24.986 0.072 -0.738 0.924 -0.002 C8 VII 13 VII C19 C19 C 0 1 N N N 19.687 25.426 -1.296 -1.627 2.092 -0.006 C19 VII 14 VII O20 O20 O 0 1 N N N 19.136 24.869 -2.265 -2.004 2.574 1.045 O20 VII 15 VII O21 O21 O 0 1 N N N 20.516 26.338 -1.446 -2.026 2.632 -1.176 O21 VII 16 VII C7 C7 C 0 1 Y N N 18.795 23.669 0.489 -1.108 -0.413 -0.008 C7 VII 17 VII C1 C1 C 0 1 Y N N 18.599 22.391 -0.262 -2.493 -0.920 -0.016 C1 VII 18 VII C6 C6 C 0 1 Y N N 19.604 21.949 -1.130 -2.830 -2.031 -0.792 C6 VII 19 VII C5 C5 C 0 1 Y N N 19.458 20.739 -1.811 -4.127 -2.500 -0.794 C5 VII 20 VII C4 C4 C 0 1 Y N N 18.330 19.957 -1.578 -5.094 -1.871 -0.030 C4 VII 21 VII C3 C3 C 0 1 Y N N 17.346 20.371 -0.683 -4.769 -0.769 0.741 C3 VII 22 VII C2 C2 C 0 1 Y N N 17.485 21.588 -0.003 -3.474 -0.294 0.758 C2 VII 23 VII H17 H17 H 0 1 N N N 18.166 23.241 4.232 3.223 0.568 -1.359 H17 VII 24 VII H16 H16 H 0 1 N N N 18.004 23.555 6.680 5.530 -0.283 -1.331 H16 VII 25 VII H15 H15 H 0 1 N N N 18.438 25.780 7.661 6.108 -2.243 0.038 H15 VII 26 VII H14 H14 H 0 1 N N N 19.109 27.668 6.212 4.386 -3.361 1.393 H14 VII 27 VII H13 H13 H 0 1 N N N 19.267 27.373 3.757 2.074 -2.524 1.386 H13 VII 28 VII HO23 HO23 H 0 0 N N N 21.124 28.425 1.631 2.613 3.400 1.180 HO23 VII 29 VII HO21 HO21 H 0 0 N N N 20.634 26.510 -2.373 -2.611 3.401 -1.179 HO21 VII 30 VII H6 H6 H 0 1 N N N 20.493 22.545 -1.273 -2.076 -2.522 -1.390 H6 VII 31 VII H5 H5 H 0 1 N N N 20.213 20.413 -2.512 -4.389 -3.359 -1.394 H5 VII 32 VII H4 H4 H 0 1 N N N 18.216 19.017 -2.098 -6.109 -2.242 -0.035 H4 VII 33 VII H3 H3 H 0 1 N N N 16.476 19.754 -0.513 -5.529 -0.284 1.335 H3 VII 34 VII H2 H2 H 0 1 N N N 16.740 21.902 0.713 -3.221 0.566 1.361 H2 VII 35 # # 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 VII C17 C16 DOUB Y N 1 VII C17 C12 SING Y N 2 VII C17 H17 SING N N 3 VII C16 C15 SING Y N 4 VII C16 H16 SING N N 5 VII C15 C14 DOUB Y N 6 VII C15 H15 SING N N 7 VII C14 C13 SING Y N 8 VII C14 H14 SING N N 9 VII C13 C12 DOUB Y N 10 VII C13 H13 SING N N 11 VII C12 C10 SING Y N 12 VII C10 O11 SING Y N 13 VII C10 C9 DOUB Y N 14 VII O11 C7 SING Y N 15 VII C9 C18 SING N N 16 VII C9 C8 SING Y N 17 VII C18 O22 DOUB N N 18 VII C18 O23 SING N N 19 VII O23 HO23 SING N N 20 VII C8 C19 SING N N 21 VII C8 C7 DOUB Y N 22 VII C19 O20 DOUB N N 23 VII C19 O21 SING N N 24 VII O21 HO21 SING N N 25 VII C7 C1 SING Y N 26 VII C1 C6 DOUB Y N 27 VII C1 C2 SING Y N 28 VII C6 C5 SING Y N 29 VII C6 H6 SING N N 30 VII C5 C4 DOUB Y N 31 VII C5 H5 SING N N 32 VII C4 C3 SING Y N 33 VII C4 H4 SING N N 34 VII C3 C2 DOUB Y N 35 VII C3 H3 SING N N 36 VII C2 H2 SING N N 37 # # 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 VII SMILES ACDLabs 10.04 "O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3" VII SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3" VII SMILES CACTVS 3.341 "OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3" VII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O" VII SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O" VII InChI InChI 1.03 "InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)" VII InChIKey InChI 1.03 QPKYPOMZPFDBEZ-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 VII "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-diphenylfuran-3,4-dicarboxylic acid" VII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-diphenylfuran-3,4-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 VII "Create component" 2006-03-30 EBI VII "Modify aromatic_flag" 2011-06-04 RCSB VII "Modify descriptor" 2011-06-04 RCSB VII "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VII _pdbx_chem_comp_synonyms.name "2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##