data_77K # _chem_comp.id 77K _chem_comp.name "5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F N3 O3" _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 341.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77K _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 5P97 _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 77K C4 C1 C 0 1 Y N N -0.414 12.647 15.039 -0.777 -0.647 -0.024 C4 77K 1 77K C5 C2 C 0 1 Y N N -0.343 13.831 14.324 -0.225 -1.928 0.002 C5 77K 2 77K C6 C3 C 0 1 Y N N 0.896 14.289 13.854 -1.066 -3.047 0.064 C6 77K 3 77K C7 C4 C 0 1 Y N N 0.664 10.644 16.077 -2.745 0.875 -0.010 C7 77K 4 77K C8 C5 C 0 1 Y N N 1.541 9.612 15.772 -1.916 1.994 -0.060 C8 77K 5 77K C10 C6 C 0 1 Y N N 0.607 8.321 17.536 -3.843 3.417 -0.039 C10 77K 6 77K C20 C7 C 0 1 Y N N -3.366 17.055 14.760 4.167 0.149 -0.201 C20 77K 7 77K C22 C8 C 0 1 Y N N -4.737 18.003 16.123 4.986 1.981 -0.993 C22 77K 8 77K C24 C9 C 0 1 N N N -2.754 16.619 13.465 3.500 -1.201 -0.136 C24 77K 9 77K C1 C10 C 0 1 Y N N 2.041 13.550 14.151 -2.447 -2.876 0.100 C1 77K 10 77K C2 C11 C 0 1 Y N N 1.968 12.378 14.865 -2.990 -1.605 0.073 C2 77K 11 77K C3 C12 C 0 1 Y N N 0.723 11.906 15.297 -2.157 -0.487 0.012 C3 77K 12 77K C9 C13 C 0 1 Y N N 1.523 8.445 16.513 -2.467 3.259 -0.075 C9 77K 13 77K C11 C14 C 0 1 Y N N -0.277 9.339 17.831 -4.671 2.308 0.012 C11 77K 14 77K C12 C15 C 0 1 Y N N -0.264 10.510 17.100 -4.129 1.039 0.026 C12 77K 15 77K F13 F1 F 0 1 N N N 0.584 7.182 18.277 -4.379 4.658 -0.052 F13 77K 16 77K O14 O1 O 0 1 N N N 3.243 14.008 13.707 -3.264 -3.962 0.160 O14 77K 17 77K O15 O2 O 0 1 N N N 1.048 15.455 13.166 -0.535 -4.296 0.089 O15 77K 18 77K C16 C16 C 0 1 N N N -1.607 14.552 14.097 1.240 -2.104 -0.037 C16 77K 19 77K N17 N1 N 0 1 N N N -1.543 15.821 13.669 2.046 -1.026 -0.097 N17 77K 20 77K O18 O3 O 0 1 N N N -2.685 14.027 14.353 1.718 -3.222 -0.014 O18 77K 21 77K N19 N2 N 0 1 Y N N -4.459 17.818 14.860 4.398 0.861 -1.314 N19 77K 22 77K N21 N3 N 0 1 Y N N -3.792 17.383 16.862 5.150 2.016 0.347 N21 77K 23 77K C23 C17 C 0 1 Y N N -2.928 16.772 15.990 4.630 0.854 0.849 C23 77K 24 77K C25 C18 C 0 1 N N N -3.766 17.373 18.329 5.769 3.097 1.118 C25 77K 25 77K H1 H1 H 0 1 N N N -1.371 12.299 15.399 -0.133 0.219 -0.068 H1 77K 26 77K H2 H2 H 0 1 N N N 2.238 9.721 14.955 -0.843 1.871 -0.088 H2 77K 27 77K H3 H3 H 0 1 N N N -5.579 18.557 16.510 5.292 2.751 -1.686 H3 77K 28 77K H4 H4 H 0 1 N N N -2.496 17.512 12.877 3.773 -1.784 -1.015 H4 77K 29 77K H5 H5 H 0 1 N N N -3.488 16.015 12.912 3.827 -1.725 0.763 H5 77K 30 77K H6 H6 H 0 1 N N N 2.867 11.824 15.092 -4.062 -1.477 0.101 H6 77K 31 77K H7 H7 H 0 1 N N N 2.214 7.645 16.294 -1.826 4.127 -0.114 H7 77K 32 77K H8 H8 H 0 1 N N N -0.983 9.219 18.639 -5.743 2.436 0.040 H8 77K 33 77K H9 H9 H 0 1 N N N -0.961 11.305 17.320 -4.775 0.175 0.065 H9 77K 34 77K H10 H10 H 0 1 N N N 3.930 13.411 13.979 -3.474 -4.247 1.060 H10 77K 35 77K H11 H11 H 0 1 N N N 0.198 15.856 13.030 -0.407 -4.687 -0.787 H11 77K 36 77K H12 H12 H 0 1 N N N -0.650 16.231 13.485 1.664 -0.135 -0.115 H12 77K 37 77K H13 H13 H 0 1 N N N -2.063 16.178 16.247 4.598 0.559 1.887 H13 77K 38 77K H14 H14 H 0 1 N N N -4.608 17.966 18.715 5.006 3.818 1.410 H14 77K 39 77K H15 H15 H 0 1 N N N -3.851 16.337 18.690 6.238 2.683 2.011 H15 77K 40 77K H16 H16 H 0 1 N N N -2.819 17.808 18.682 6.524 3.593 0.508 H16 77K 41 # 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 77K O15 C6 SING N N 1 77K C24 N17 SING N N 2 77K C24 C20 SING N N 3 77K N17 C16 SING N N 4 77K O14 C1 SING N N 5 77K C6 C1 DOUB Y N 6 77K C6 C5 SING Y N 7 77K C16 C5 SING N N 8 77K C16 O18 DOUB N N 9 77K C1 C2 SING Y N 10 77K C5 C4 DOUB Y N 11 77K C20 N19 SING Y N 12 77K C20 C23 DOUB Y N 13 77K N19 C22 DOUB Y N 14 77K C2 C3 DOUB Y N 15 77K C4 C3 SING Y N 16 77K C3 C7 SING N N 17 77K C8 C7 DOUB Y N 18 77K C8 C9 SING Y N 19 77K C23 N21 SING Y N 20 77K C7 C12 SING Y N 21 77K C22 N21 SING Y N 22 77K C9 C10 DOUB Y N 23 77K N21 C25 SING N N 24 77K C12 C11 DOUB Y N 25 77K C10 C11 SING Y N 26 77K C10 F13 SING N N 27 77K C4 H1 SING N N 28 77K C8 H2 SING N N 29 77K C22 H3 SING N N 30 77K C24 H4 SING N N 31 77K C24 H5 SING N N 32 77K C2 H6 SING N N 33 77K C9 H7 SING N N 34 77K C11 H8 SING N N 35 77K C12 H9 SING N N 36 77K O14 H10 SING N N 37 77K O15 H11 SING N N 38 77K N17 H12 SING N N 39 77K C23 H13 SING N N 40 77K C25 H14 SING N N 41 77K C25 H15 SING N N 42 77K C25 H16 SING N N 43 # 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 77K SMILES ACDLabs 12.01 "c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O" 77K InChI InChI 1.03 "InChI=1S/C18H16FN3O3/c1-22-9-14(21-10-22)8-20-18(25)15-6-12(7-16(23)17(15)24)11-2-4-13(19)5-3-11/h2-7,9-10,23-24H,8H2,1H3,(H,20,25)" 77K InChIKey InChI 1.03 ICFMTNZFOIXRGG-UHFFFAOYSA-N 77K SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1" 77K SMILES CACTVS 3.385 "Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1" 77K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F" 77K SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)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 77K "SYSTEMATIC NAME" ACDLabs 12.01 "4'-fluoro-4,5-dihydroxy-N-[(1-methyl-1H-imidazol-4-yl)methyl][1,1'-biphenyl]-3-carboxamide" 77K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-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 77K "Create component" 2016-09-08 RCSB 77K "Initial release" 2017-08-30 RCSB #