data_7HN # _chem_comp.id 7HN _chem_comp.name "3,4-DIHYDROXY-2-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]BENZOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 F5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-18 _chem_comp.pdbx_modified_date 2016-01-08 _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 334.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HN _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 4V0S _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 7HN OAA OAA O 0 1 N N N 4.288 42.166 6.006 -2.685 3.269 0.139 OAA 7HN 1 7HN CAM CAM C 0 1 N N N 4.068 41.055 5.466 -2.082 2.218 -0.451 CAM 7HN 2 7HN OAB OAB O 0 1 N N N 5.043 40.327 5.210 -1.285 2.401 -1.349 OAB 7HN 3 7HN CAU CAU C 0 1 Y N N 2.730 40.684 5.171 -2.392 0.846 -0.008 CAU 7HN 4 7HN CAK CAK C 0 1 Y N N 1.864 41.757 4.884 -3.423 0.623 0.909 CAK 7HN 5 7HN CAJ CAJ C 0 1 Y N N 0.532 41.585 4.546 -3.710 -0.660 1.323 CAJ 7HN 6 7HN CAN CAN C 0 1 Y N N 0.026 40.292 4.513 -2.978 -1.732 0.831 CAN 7HN 7 7HN OAC OAC O 0 1 N N N -1.278 40.024 4.227 -3.266 -2.994 1.241 OAC 7HN 8 7HN CAO CAO C 0 1 Y N N 0.873 39.215 4.816 -1.949 -1.516 -0.084 CAO 7HN 9 7HN OAD OAD O 0 1 N N N 0.365 37.961 4.785 -1.234 -2.569 -0.565 OAD 7HN 10 7HN CAV CAV C 0 1 Y N N 2.219 39.357 5.131 -1.659 -0.234 -0.507 CAV 7HN 11 7HN CAL CAL C 0 1 N N N 2.966 38.151 5.415 -0.550 0.001 -1.501 CAL 7HN 12 7HN CAW CAW C 0 1 Y N N 2.725 37.516 6.671 0.774 0.015 -0.782 CAW 7HN 13 7HN CAS CAS C 0 1 Y N N 2.179 36.223 6.735 1.542 -1.135 -0.725 CAS 7HN 14 7HN FAH FAH F 0 1 N N N 1.840 35.579 5.677 1.104 -2.270 -1.314 FAH 7HN 15 7HN CAQ CAQ C 0 1 Y N N 1.960 35.597 7.960 2.761 -1.123 -0.064 CAQ 7HN 16 7HN FAF FAF F 0 1 N N N 1.447 34.388 8.017 3.510 -2.246 -0.009 FAF 7HN 17 7HN CAP CAP C 0 1 Y N N 2.312 36.223 9.142 3.210 0.040 0.539 CAP 7HN 18 7HN FAE FAE F 0 1 N N N 2.106 35.590 10.312 4.397 0.053 1.183 FAE 7HN 19 7HN CAR CAR C 0 1 Y N N 2.877 37.490 9.107 2.440 1.191 0.482 CAR 7HN 20 7HN FAG FAG F 0 1 N N N 3.214 38.103 10.208 2.877 2.326 1.070 FAG 7HN 21 7HN CAT CAT C 0 1 Y N N 3.086 38.129 7.881 1.225 1.179 -0.184 CAT 7HN 22 7HN FAI FAI F 0 1 N N N 3.636 39.397 7.899 0.477 2.303 -0.245 FAI 7HN 23 7HN HAA HAA H 0 1 N N N 5.222 42.275 6.139 -2.450 4.149 -0.186 HAA 7HN 24 7HN HAK HAK H 0 1 N N N 2.257 42.762 4.930 -3.993 1.455 1.294 HAK 7HN 25 7HN HAJ HAJ H 0 1 N N N -0.096 42.433 4.315 -4.507 -0.831 2.032 HAJ 7HN 26 7HN HAC HAC H 0 1 N N N -1.422 39.085 4.255 -3.923 -3.445 0.694 HAC 7HN 27 7HN HAD HAD H 0 1 N N N 1.046 37.337 5.009 -1.602 -2.959 -1.370 HAD 7HN 28 7HN HAL1 HAL1 H 0 0 N N N 2.731 37.422 4.625 -0.552 -0.797 -2.243 HAL1 7HN 29 7HN HAL2 HAL2 H 0 0 N N N 4.035 38.406 5.373 -0.704 0.959 -1.997 HAL2 7HN 30 # 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 7HN OAA CAM SING N N 1 7HN CAM OAB DOUB N N 2 7HN CAM CAU SING N N 3 7HN CAU CAK SING Y N 4 7HN CAU CAV DOUB Y N 5 7HN CAK CAJ DOUB Y N 6 7HN CAJ CAN SING Y N 7 7HN CAN OAC SING N N 8 7HN CAN CAO DOUB Y N 9 7HN CAO OAD SING N N 10 7HN CAO CAV SING Y N 11 7HN CAV CAL SING N N 12 7HN CAL CAW SING N N 13 7HN CAW CAS SING Y N 14 7HN CAW CAT DOUB Y N 15 7HN CAS FAH SING N N 16 7HN CAS CAQ DOUB Y N 17 7HN CAQ FAF SING N N 18 7HN CAQ CAP SING Y N 19 7HN CAP FAE SING N N 20 7HN CAP CAR DOUB Y N 21 7HN CAR FAG SING N N 22 7HN CAR CAT SING Y N 23 7HN CAT FAI SING N N 24 7HN OAA HAA SING N N 25 7HN CAK HAK SING N N 26 7HN CAJ HAJ SING N N 27 7HN OAC HAC SING N N 28 7HN OAD HAD SING N N 29 7HN CAL HAL1 SING N N 30 7HN CAL HAL2 SING N N 31 # 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 7HN SMILES ACDLabs 12.01 "O=C(O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F)c(F)c2F" 7HN InChI InChI 1.03 "InChI=1S/C14H7F5O4/c15-8-6(9(16)11(18)12(19)10(8)17)3-5-4(14(22)23)1-2-7(20)13(5)21/h1-2,20-21H,3H2,(H,22,23)" 7HN InChIKey InChI 1.03 OKFLUGFRGVSRHK-UHFFFAOYSA-N 7HN SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F)c(F)c2F" 7HN SMILES CACTVS 3.385 "OC(=O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F)c(F)c2F" 7HN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1C(=O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O" 7HN SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1C(=O)O)Cc2c(c(c(c(c2F)F)F)F)F)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 7HN "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dihydroxy-2-(pentafluorobenzyl)benzoic acid" 7HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,4-bis(oxidanyl)-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]benzoic 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 7HN "Create component" 2014-09-18 EBI 7HN "Initial release" 2016-01-13 RCSB #