data_6FJ # _chem_comp.id 6FJ _chem_comp.name "5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 F N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-30 _chem_comp.pdbx_modified_date 2017-12-01 _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 424.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FJ _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 5J20 _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 6FJ C1 C1 C 0 1 Y N N 0.179 36.988 24.459 -2.006 -1.800 -1.640 C1 6FJ 1 6FJ C2 C2 C 0 1 Y N N -0.190 31.906 26.052 0.815 2.745 -0.222 C2 6FJ 2 6FJ C3 C3 C 0 1 Y N N -1.446 32.245 25.498 -0.299 3.497 0.113 C3 6FJ 3 6FJ C7 C4 C 0 1 Y N N 1.007 32.367 25.452 0.685 1.368 -0.467 C7 6FJ 4 6FJ C8 C5 C 0 1 N N N -0.337 34.325 22.507 -3.007 0.877 0.082 C8 6FJ 5 6FJ C14 C6 C 0 1 N N N 0.044 36.083 21.236 -4.589 -0.669 0.106 C14 6FJ 6 6FJ C16 C7 C 0 1 Y N N 0.927 36.228 23.542 -2.315 -1.469 -0.328 C16 6FJ 7 6FJ C19 C8 C 0 1 Y N N 2.180 37.531 25.722 -0.439 -3.434 -0.858 C19 6FJ 8 6FJ C20 C9 C 0 1 N N N 2.378 31.976 25.891 1.869 0.568 -0.828 C20 6FJ 9 6FJ C24 C10 C 0 1 Y N N 5.115 30.319 24.534 4.595 -0.886 0.072 C24 6FJ 10 6FJ C30 C11 C 0 1 Y N N 5.772 29.208 24.118 5.111 -1.263 1.255 C30 6FJ 11 6FJ C4 C12 C 0 1 Y N N -1.487 32.966 24.291 -1.542 2.895 0.213 C4 6FJ 12 6FJ C5 C13 C 0 1 Y N N -0.301 33.455 23.709 -1.679 1.518 -0.025 C5 6FJ 13 6FJ C6 C14 C 0 1 Y N N 0.938 33.105 24.259 -0.566 0.759 -0.367 C6 6FJ 14 6FJ N9 N1 N 0 1 N N N -0.936 34.078 21.351 -4.132 1.491 0.321 N9 6FJ 15 6FJ N10 N2 N 0 1 N N N 0.281 35.569 22.458 -3.266 -0.473 -0.060 N10 6FJ 16 6FJ O11 O1 O 0 1 N N N -2.689 33.298 23.728 -2.629 3.636 0.542 O11 6FJ 17 6FJ O12 O2 O 0 1 N N N -0.096 31.183 27.189 2.030 3.339 -0.318 O12 6FJ 18 6FJ N13 N3 N 0 1 N N N -0.698 35.195 20.532 -5.154 0.532 0.344 N13 6FJ 19 6FJ O15 O3 O 0 1 N N N 0.416 37.196 20.867 -5.170 -1.738 0.048 O15 6FJ 20 6FJ C17 C15 C 0 1 Y N N 2.316 36.130 23.744 -1.680 -2.126 0.720 C17 6FJ 21 6FJ C18 C16 C 0 1 Y N N 2.941 36.776 24.824 -0.743 -3.108 0.451 C18 6FJ 22 6FJ N21 N4 N 0 1 N N N 2.939 30.785 25.502 2.203 -0.510 -0.093 N21 6FJ 23 6FJ O22 O4 O 0 1 N N N 3.035 32.800 26.505 2.544 0.882 -1.790 O22 6FJ 24 6FJ C23 C17 C 0 1 N N N 4.336 30.448 25.827 3.302 -1.379 -0.524 C23 6FJ 25 6FJ C25 C18 C 0 1 Y N N 0.809 37.617 25.536 -1.069 -2.781 -1.901 C25 6FJ 26 6FJ C26 C19 C 0 1 N N N 2.186 29.731 24.825 1.469 -0.815 1.137 C26 6FJ 27 6FJ O27 O5 O 0 1 Y N N 5.261 31.292 23.605 5.426 0.010 -0.487 O27 6FJ 28 6FJ C28 C20 C 0 1 Y N N 6.018 30.833 22.597 6.478 0.211 0.323 C28 6FJ 29 6FJ C29 C21 C 0 1 Y N N 6.343 29.543 22.863 6.326 -0.558 1.416 C29 6FJ 30 6FJ F31 F1 F 0 1 N N N 3.043 35.414 22.863 -1.978 -1.807 1.998 F31 6FJ 31 6FJ H1 H1 H 0 1 N N N -0.889 37.086 24.330 -2.500 -1.294 -2.456 H1 6FJ 32 6FJ H2 H2 H 0 1 N N N -2.360 31.955 25.994 -0.198 4.556 0.298 H2 6FJ 33 6FJ H3 H3 H 0 1 N N N 2.654 38.040 26.549 0.293 -4.201 -1.065 H3 6FJ 34 6FJ H4 H4 H 0 1 N N N 5.845 28.263 24.635 4.680 -1.969 1.949 H4 6FJ 35 6FJ H5 H5 H 0 1 N N N 1.849 33.405 23.762 -0.670 -0.299 -0.555 H5 6FJ 36 6FJ H6 H6 H 0 1 N N N -3.393 32.899 24.225 -3.092 4.014 -0.218 H6 6FJ 37 6FJ H7 H7 H 0 1 N N N -0.966 30.939 27.483 2.530 3.349 0.509 H7 6FJ 38 6FJ H8 H8 H 0 1 N N N -1.020 35.314 19.593 -6.096 0.702 0.502 H8 6FJ 39 6FJ H9 H9 H 0 1 N N N 4.009 36.689 24.961 -0.250 -3.620 1.264 H9 6FJ 40 6FJ H10 H10 H 0 1 N N N 4.369 29.496 26.376 3.373 -1.362 -1.612 H10 6FJ 41 6FJ H11 H11 H 0 1 N N N 4.775 31.244 26.446 3.112 -2.398 -0.188 H11 6FJ 42 6FJ H12 H12 H 0 1 N N N 0.215 38.182 26.239 -0.832 -3.042 -2.922 H12 6FJ 43 6FJ H13 H13 H 0 1 N N N 1.162 30.080 24.628 1.891 -0.243 1.964 H13 6FJ 44 6FJ H14 H14 H 0 1 N N N 2.678 29.483 23.873 0.420 -0.547 1.010 H14 6FJ 45 6FJ H15 H15 H 0 1 N N N 2.152 28.836 25.464 1.548 -1.880 1.354 H15 6FJ 46 6FJ H16 H16 H 0 1 N N N 6.317 31.394 21.724 7.306 0.877 0.130 H16 6FJ 47 6FJ H17 H17 H 0 1 N N N 6.930 28.890 22.234 7.002 -0.624 2.256 H17 6FJ 48 # 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 6FJ N13 C14 SING N N 1 6FJ N13 N9 SING N N 2 6FJ O15 C14 DOUB N N 3 6FJ C14 N10 SING N N 4 6FJ N9 C8 DOUB N N 5 6FJ N10 C8 SING N N 6 6FJ N10 C16 SING N N 7 6FJ C8 C5 SING N N 8 6FJ C28 C29 DOUB Y N 9 6FJ C28 O27 SING Y N 10 6FJ F31 C17 SING N N 11 6FJ C29 C30 SING Y N 12 6FJ C16 C17 DOUB Y N 13 6FJ C16 C1 SING Y N 14 6FJ O27 C24 SING Y N 15 6FJ C5 C6 DOUB Y N 16 6FJ C5 C4 SING Y N 17 6FJ O11 C4 SING N N 18 6FJ C17 C18 SING Y N 19 6FJ C30 C24 DOUB Y N 20 6FJ C6 C7 SING Y N 21 6FJ C4 C3 DOUB Y N 22 6FJ C1 C25 DOUB Y N 23 6FJ C24 C23 SING N N 24 6FJ C18 C19 DOUB Y N 25 6FJ C26 N21 SING N N 26 6FJ C7 C20 SING N N 27 6FJ C7 C2 DOUB Y N 28 6FJ C3 C2 SING Y N 29 6FJ N21 C23 SING N N 30 6FJ N21 C20 SING N N 31 6FJ C25 C19 SING Y N 32 6FJ C20 O22 DOUB N N 33 6FJ C2 O12 SING N N 34 6FJ C1 H1 SING N N 35 6FJ C3 H2 SING N N 36 6FJ C19 H3 SING N N 37 6FJ C30 H4 SING N N 38 6FJ C6 H5 SING N N 39 6FJ O11 H6 SING N N 40 6FJ O12 H7 SING N N 41 6FJ N13 H8 SING N N 42 6FJ C18 H9 SING N N 43 6FJ C23 H10 SING N N 44 6FJ C23 H11 SING N N 45 6FJ C25 H12 SING N N 46 6FJ C26 H13 SING N N 47 6FJ C26 H14 SING N N 48 6FJ C26 H15 SING N N 49 6FJ C28 H16 SING N N 50 6FJ C29 H17 SING N N 51 # 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 6FJ SMILES ACDLabs 12.01 "c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F" 6FJ InChI InChI 1.03 "InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)" 6FJ InChIKey InChI 1.03 PAVRUOXGJYRCJO-UHFFFAOYSA-N 6FJ SMILES_CANONICAL CACTVS 3.385 "CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F" 6FJ SMILES CACTVS 3.385 "CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F" 6FJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F" 6FJ SMILES "OpenEye OEToolkits" 2.0.4 "CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F" # 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 6FJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide" 6FJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-(furan-2-ylmethyl)-~{N}-methyl-2,4-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 6FJ "Create component" 2016-03-30 EBI 6FJ "Initial release" 2017-12-06 RCSB #