data_77L # _chem_comp.id 77L _chem_comp.name "5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2017-08-25 _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 291.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77L _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 5P98 _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 77L C4 C1 C 0 1 Y N N -0.531 13.095 15.244 0.287 -0.126 -0.072 C4 77L 1 77L C5 C2 C 0 1 Y N N -0.428 14.352 14.603 1.510 -0.798 -0.055 C5 77L 2 77L C6 C3 C 0 1 Y N N 0.817 14.719 14.126 1.535 -2.196 0.025 C6 77L 3 77L C7 C4 C 0 1 Y N N 0.439 11.005 16.257 -2.200 -0.134 -0.024 C7 77L 4 77L C8 C5 C 0 1 Y N N 1.248 9.938 15.912 -2.234 1.258 -0.093 C8 77L 5 77L C10 C6 C 0 1 Y N N 0.255 8.608 17.594 -4.629 1.197 -0.037 C10 77L 6 77L C20 C7 C 0 1 N N N -2.918 18.028 15.245 3.692 3.559 -0.345 C20 77L 7 77L O18 O1 O 0 1 N N N -2.729 14.732 14.922 3.838 -0.625 -0.106 O18 77L 8 77L C16 C8 C 0 1 N N N -1.660 15.157 14.447 2.773 -0.038 -0.121 C16 77L 9 77L N17 N1 N 0 1 N N N -1.585 16.347 13.949 2.747 1.308 -0.199 N17 77L 10 77L C19 C9 C 0 1 N N N -2.696 17.312 13.890 4.001 2.062 -0.264 C19 77L 11 77L O21 O2 O 0 1 N N N -1.753 18.823 15.585 3.059 3.981 0.864 O21 77L 12 77L O15 O3 O 0 1 N N N 1.001 15.837 13.357 2.722 -2.855 0.043 O15 77L 13 77L C1 C10 C 0 1 Y N N 1.937 13.903 14.374 0.341 -2.909 0.087 C1 77L 14 77L O14 O4 O 0 1 N N N 3.127 14.338 13.897 0.364 -4.267 0.165 O14 77L 15 77L C3 C11 C 0 1 Y N N 0.520 12.274 15.518 -0.899 -0.847 -0.010 C3 77L 16 77L C2 C12 C 0 1 Y N N 1.781 12.710 15.021 -0.868 -2.240 0.069 C2 77L 17 77L C12 C13 C 0 1 Y N N -0.495 10.873 17.256 -3.392 -0.854 0.038 C12 77L 18 77L C11 C14 C 0 1 Y N N -0.597 9.654 17.942 -4.600 -0.186 0.032 C11 77L 19 77L F13 F1 F 0 1 N N N 0.183 7.460 18.291 -5.813 1.847 -0.042 F13 77L 20 77L C9 C15 C 0 1 Y N N 1.211 8.759 16.588 -3.446 1.917 -0.099 C9 77L 21 77L H1 H1 H 0 1 N N N -1.516 12.762 15.538 0.263 0.952 -0.130 H1 77L 22 77L H2 H2 H 0 1 N N N 1.929 10.044 15.081 -1.313 1.819 -0.140 H2 77L 23 77L H3 H3 H 0 1 N N N -3.797 18.685 15.170 4.620 4.114 -0.484 H3 77L 24 77L H4 H4 H 0 1 N N N -3.088 17.277 16.030 3.027 3.747 -1.188 H4 77L 25 77L H5 H5 H 0 1 N N N -0.704 16.635 13.574 1.898 1.776 -0.211 H5 77L 26 77L H6 H6 H 0 1 N N N -2.470 18.067 13.123 4.562 1.759 -1.148 H6 77L 27 77L H7 H7 H 0 1 N N N -3.617 16.776 13.617 4.593 1.862 0.629 H7 77L 28 77L H8 H8 H 0 1 N N N -1.898 19.258 16.417 2.834 4.921 0.883 H8 77L 29 77L H9 H9 H 0 1 N N N 0.175 16.298 13.265 3.051 -3.097 -0.834 H9 77L 30 77L H10 H10 H 0 1 N N N 3.806 13.713 14.121 0.386 -4.608 1.069 H10 77L 31 77L H11 H11 H 0 1 N N N 2.644 12.076 15.160 -1.792 -2.797 0.117 H11 77L 32 77L H12 H12 H 0 1 N N N -1.143 11.699 17.510 -3.370 -1.932 0.091 H12 77L 33 77L H13 H13 H 0 1 N N N -1.326 9.528 18.729 -5.524 -0.743 0.080 H13 77L 34 77L H14 H14 H 0 1 N N N 1.901 7.962 16.353 -3.474 2.995 -0.152 H14 77L 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 77L O15 C6 SING N N 1 77L C19 N17 SING N N 2 77L C19 C20 SING N N 3 77L O14 C1 SING N N 4 77L N17 C16 SING N N 5 77L C6 C1 DOUB Y N 6 77L C6 C5 SING Y N 7 77L C1 C2 SING Y N 8 77L C16 C5 SING N N 9 77L C16 O18 DOUB N N 10 77L C5 C4 DOUB Y N 11 77L C2 C3 DOUB Y N 12 77L C4 C3 SING Y N 13 77L C20 O21 SING N N 14 77L C3 C7 SING N N 15 77L C8 C7 DOUB Y N 16 77L C8 C9 SING Y N 17 77L C7 C12 SING Y N 18 77L C9 C10 DOUB Y N 19 77L C12 C11 DOUB Y N 20 77L C10 C11 SING Y N 21 77L C10 F13 SING N N 22 77L C4 H1 SING N N 23 77L C8 H2 SING N N 24 77L C20 H3 SING N N 25 77L C20 H4 SING N N 26 77L N17 H5 SING N N 27 77L C19 H6 SING N N 28 77L C19 H7 SING N N 29 77L O21 H8 SING N N 30 77L O15 H9 SING N N 31 77L O14 H10 SING N N 32 77L C2 H11 SING N N 33 77L C12 H12 SING N N 34 77L C11 H13 SING N N 35 77L C9 H14 SING N N 36 # 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 77L SMILES ACDLabs 12.01 "c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCO)O)O" 77L InChI InChI 1.03 "InChI=1S/C15H14FNO4/c16-11-3-1-9(2-4-11)10-7-12(14(20)13(19)8-10)15(21)17-5-6-18/h1-4,7-8,18-20H,5-6H2,(H,17,21)" 77L InChIKey InChI 1.03 ASGZSLFHJDBZNV-UHFFFAOYSA-N 77L SMILES_CANONICAL CACTVS 3.385 "OCCNC(=O)c1cc(cc(O)c1O)c2ccc(F)cc2" 77L SMILES CACTVS 3.385 "OCCNC(=O)c1cc(cc(O)c1O)c2ccc(F)cc2" 77L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCO)F" 77L SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCO)F" # 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 77L "SYSTEMATIC NAME" ACDLabs 12.01 "4'-fluoro-4,5-dihydroxy-N-(2-hydroxyethyl)[1,1'-biphenyl]-3-carboxamide" 77L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-fluorophenyl)-N-(2-hydroxyethyl)-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 77L "Create component" 2016-09-08 RCSB 77L "Initial release" 2017-08-30 RCSB #