data_F95 # _chem_comp.id F95 _chem_comp.name "(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-08 _chem_comp.pdbx_modified_date 2014-02-28 _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 236.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F95 _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 4JE2 _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 F95 C1 C1 C 0 1 Y N N 5.823 29.199 3.931 -0.015 0.244 0.385 C1 F95 1 F95 C2 C2 C 0 1 Y N N 6.937 28.358 3.940 -1.131 -0.535 0.030 C2 F95 2 F95 C3 C3 C 0 1 Y N N 8.222 28.907 4.041 -2.362 0.083 -0.159 C3 F95 3 F95 C4 C4 C 0 1 Y N N 8.370 30.294 4.151 -2.475 1.457 0.006 C4 F95 4 F95 C5 C5 C 0 1 Y N N 7.267 31.153 4.150 -1.365 2.220 0.358 C5 F95 5 F95 C6 C6 C 0 1 Y N N 5.980 30.609 4.038 -0.149 1.629 0.546 C6 F95 6 F95 O1 O1 O 0 1 N N N 9.327 28.124 4.063 -3.452 -0.656 -0.503 O1 F95 7 F95 O2 O2 O 0 1 N N N 9.602 30.820 4.245 -3.678 2.061 -0.178 O2 F95 8 F95 O3 O3 O 0 1 N N N 6.763 27.002 3.832 -0.997 -1.870 -0.125 O3 F95 9 F95 C7 C7 C 0 1 N N N 5.556 26.345 3.716 0.185 -2.481 0.053 C7 F95 10 F95 C8 C8 C 0 1 N N N 4.351 27.267 3.720 1.344 -1.761 0.409 C8 F95 11 F95 C9 C9 C 0 1 N N N 4.494 28.612 3.820 1.279 -0.415 0.576 C9 F95 12 F95 O4 O4 O 0 1 N N N 5.445 25.129 3.619 0.257 -3.688 -0.093 O4 F95 13 F95 C10 C10 C 0 1 N N N 3.289 29.560 3.823 2.503 0.378 0.957 C10 F95 14 F95 C11 C11 C 0 1 N N N 3.154 30.434 5.077 3.150 0.931 -0.287 C11 F95 15 F95 O5 O5 O 0 1 N N N 3.263 29.867 6.188 4.263 1.675 -0.190 O5 F95 16 F95 O6 O6 O 0 1 N N N 2.955 31.656 4.894 2.668 0.704 -1.371 O6 F95 17 F95 H1 H1 H 0 1 N N N 7.405 32.221 4.234 -1.467 3.288 0.482 H1 F95 18 F95 H2 H2 H 0 1 N N N 5.115 31.255 4.033 0.707 2.227 0.819 H2 F95 19 F95 H3 H3 H 0 1 N N N 10.101 28.670 4.135 -3.957 -0.988 0.252 H3 F95 20 F95 H4 H4 H 0 1 N N N 9.539 31.765 4.313 -4.216 2.118 0.623 H4 F95 21 F95 H5 H5 H 0 1 N N N 3.360 26.844 3.642 2.282 -2.279 0.546 H5 F95 22 F95 H6 H6 H 0 1 N N N 3.376 30.225 2.951 2.214 1.200 1.612 H6 F95 23 F95 H7 H7 H 0 1 N N N 2.377 28.952 3.731 3.208 -0.270 1.477 H7 F95 24 F95 H8 H8 H 0 1 N N N 3.171 30.509 6.882 4.643 2.007 -1.015 H8 F95 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 F95 O4 C7 DOUB N N 1 F95 C7 C8 SING N N 2 F95 C7 O3 SING N N 3 F95 C8 C9 DOUB N N 4 F95 C9 C10 SING N N 5 F95 C9 C1 SING N N 6 F95 C10 C11 SING N N 7 F95 O3 C2 SING N N 8 F95 C1 C2 DOUB Y N 9 F95 C1 C6 SING Y N 10 F95 C2 C3 SING Y N 11 F95 C6 C5 DOUB Y N 12 F95 C3 O1 SING N N 13 F95 C3 C4 DOUB Y N 14 F95 C5 C4 SING Y N 15 F95 C4 O2 SING N N 16 F95 O6 C11 DOUB N N 17 F95 C11 O5 SING N N 18 F95 C5 H1 SING N N 19 F95 C6 H2 SING N N 20 F95 O1 H3 SING N N 21 F95 O2 H4 SING N N 22 F95 C8 H5 SING N N 23 F95 C10 H6 SING N N 24 F95 C10 H7 SING N N 25 F95 O5 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 F95 SMILES ACDLabs 12.01 "O=C(O)CC=1c2c(OC(=O)C=1)c(O)c(O)cc2" F95 InChI InChI 1.03 "InChI=1S/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14)" F95 InChIKey InChI 1.03 LNRFNPKOQGRTFS-UHFFFAOYSA-N F95 SMILES_CANONICAL CACTVS 3.370 "OC(=O)CC1=CC(=O)Oc2c(O)c(O)ccc12" F95 SMILES CACTVS 3.370 "OC(=O)CC1=CC(=O)Oc2c(O)c(O)ccc12" F95 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c2c1C(=CC(=O)O2)CC(=O)O)O)O" F95 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c2c1C(=CC(=O)O2)CC(=O)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 F95 "SYSTEMATIC NAME" ACDLabs 12.01 "(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid" F95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[7,8-bis(oxidanyl)-2-oxidanylidene-chromen-4-yl]ethanoic 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 F95 "Create component" 2013-03-08 RCSB F95 "Initial release" 2014-03-05 RCSB #