data_77S # _chem_comp.id 77S _chem_comp.name "N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 F N4 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 432.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77S _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 5P9E _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 77S C4 C1 C 0 1 Y N N -0.355 12.776 15.307 -3.136 -0.448 -0.030 C4 77S 1 77S C5 C2 C 0 1 Y N N -0.223 13.981 14.626 -2.571 -1.722 0.038 C5 77S 2 77S C6 C3 C 0 1 Y N N 1.012 14.359 14.129 -3.379 -2.827 0.335 C6 77S 3 77S C7 C4 C 0 1 Y N N 0.630 10.658 16.190 -5.099 1.073 0.132 C7 77S 4 77S C8 C5 C 0 1 Y N N 1.489 9.617 15.860 -4.301 2.179 -0.151 C8 77S 5 77S C10 C6 C 0 1 Y N N 0.432 8.238 17.515 -6.221 3.602 0.021 C10 77S 6 77S C20 C7 C 0 1 Y N N -5.338 23.189 11.258 7.480 1.186 2.563 C20 77S 7 77S C21 C8 C 0 1 Y N N -5.152 22.707 12.549 6.857 0.215 1.801 C21 77S 8 77S C22 C9 C 0 1 Y N N -6.031 21.772 13.081 7.187 0.065 0.468 C22 77S 9 77S C24 C10 C 0 1 Y N N -7.281 21.794 11.025 8.764 1.856 0.656 C24 77S 10 77S C26 C11 C 0 1 Y N N -4.420 20.753 14.655 5.267 -0.417 -0.995 C26 77S 11 77S O18 O1 O 0 1 N N N -2.529 14.436 14.688 -0.635 -3.015 -0.143 O18 77S 12 77S C16 C12 C 0 1 N N N -1.414 14.874 14.461 -1.126 -1.904 -0.202 C16 77S 13 77S C3 C13 C 0 1 Y N N 0.751 11.951 15.473 -4.497 -0.282 0.197 C3 77S 14 77S C12 C14 C 0 1 Y N N -0.327 10.494 17.182 -6.464 1.243 0.358 C12 77S 15 77S C11 C15 C 0 1 Y N N -0.426 9.279 17.846 -7.018 2.505 0.302 C11 77S 16 77S F13 F1 F 0 1 N N N 0.342 7.060 18.154 -6.768 4.836 -0.033 F13 77S 17 77S C9 C16 C 0 1 Y N N 1.389 8.403 16.524 -4.864 3.438 -0.206 C9 77S 18 77S C2 C17 C 0 1 Y N N 1.988 12.330 14.969 -5.299 -1.388 0.486 C2 77S 19 77S O15 O2 O 0 1 N N N 1.171 15.536 13.459 -2.834 -4.069 0.402 O15 77S 20 77S C1 C18 C 0 1 Y N N 2.109 13.537 14.301 -4.741 -2.651 0.560 C1 77S 21 77S O14 O3 O 0 1 N N N 3.317 13.924 13.801 -5.526 -3.723 0.847 O14 77S 22 77S N17 N1 N 0 1 N N N -1.212 16.137 14.097 -0.351 -0.839 -0.488 N17 77S 23 77S C32 C19 C 0 1 N N N -2.221 17.166 13.909 1.083 -1.020 -0.726 C32 77S 24 77S C31 C20 C 0 1 N N N -1.923 18.129 15.050 1.725 0.336 -1.026 C31 77S 25 77S C29 C21 C 0 1 Y N N -2.718 19.396 14.897 3.201 0.150 -1.272 C29 77S 26 77S N28 N2 N 0 1 Y N N -2.216 20.647 14.879 3.876 0.549 -2.363 N28 77S 27 77S N27 N3 N 0 1 Y N N -3.306 21.510 14.723 5.213 0.171 -2.161 N27 77S 28 77S N30 N4 N 0 1 Y N N -4.058 19.461 14.763 4.048 -0.428 -0.459 N30 77S 29 77S C25 C22 C 0 1 N N N -5.835 21.251 14.487 6.507 -0.994 -0.362 C25 77S 30 77S C23 C23 C 0 1 Y N N -7.096 21.316 12.316 8.141 0.885 -0.105 C23 77S 31 77S C19 C24 C 0 1 Y N N -6.405 22.731 10.495 8.430 2.010 1.989 C19 77S 32 77S H1 H1 H 0 1 N N N -1.315 12.482 15.706 -2.517 0.408 -0.253 H1 77S 33 77S H2 H2 H 0 1 N N N 2.233 9.753 15.089 -3.243 2.052 -0.327 H2 77S 34 77S H3 H3 H 0 1 N N N -4.654 23.918 10.849 7.222 1.304 3.605 H3 77S 35 77S H4 H4 H 0 1 N N N -4.321 23.061 13.141 6.111 -0.425 2.249 H4 77S 36 77S H5 H5 H 0 1 N N N -8.109 21.435 10.432 9.509 2.497 0.209 H5 77S 37 77S H6 H6 H 0 1 N N N -0.991 11.307 17.436 -7.086 0.388 0.577 H6 77S 38 77S H7 H7 H 0 1 N N N -1.169 9.143 18.618 -8.075 2.637 0.478 H7 77S 39 77S H8 H8 H 0 1 N N N 2.053 7.590 16.271 -4.246 4.296 -0.424 H8 77S 40 77S H9 H9 H 0 1 N N N 2.848 11.689 15.097 -6.356 -1.255 0.661 H9 77S 41 77S H10 H10 H 0 1 N N N 0.339 15.993 13.418 -2.834 -4.544 -0.440 H10 77S 42 77S H11 H11 H 0 1 N N N 3.968 13.261 13.997 -5.596 -3.918 1.792 H11 77S 43 77S H12 H12 H 0 1 N N N -0.263 16.408 13.935 -0.743 0.047 -0.535 H12 77S 44 77S H13 H13 H 0 1 N N N -2.109 17.659 12.932 1.547 -1.454 0.160 H13 77S 45 77S H14 H14 H 0 1 N N N -3.235 16.749 13.995 1.229 -1.687 -1.576 H14 77S 46 77S H15 H15 H 0 1 N N N -2.187 17.650 16.005 1.262 0.769 -1.912 H15 77S 47 77S H16 H16 H 0 1 N N N -0.850 18.373 15.046 1.580 1.003 -0.176 H16 77S 48 77S H17 H17 H 0 1 N N N -1.254 20.907 14.961 3.512 1.007 -3.137 H17 77S 49 77S H18 H18 H 0 1 N N N -6.025 22.061 15.206 7.188 -1.337 -1.142 H18 77S 50 77S H19 H19 H 0 1 N N N -6.537 20.425 14.671 6.233 -1.834 0.275 H19 77S 51 77S H20 H20 H 0 1 N N N -7.782 20.589 12.725 8.402 0.765 -1.146 H20 77S 52 77S H21 H21 H 0 1 N N N -6.552 23.103 9.492 8.917 2.769 2.583 H21 77S 53 # 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 77S C19 C24 DOUB Y N 1 77S C19 C20 SING Y N 2 77S C24 C23 SING Y N 3 77S C20 C21 DOUB Y N 4 77S C23 C22 DOUB Y N 5 77S C21 C22 SING Y N 6 77S C22 C25 SING N N 7 77S O15 C6 SING N N 8 77S O14 C1 SING N N 9 77S C32 N17 SING N N 10 77S C32 C31 SING N N 11 77S N17 C16 SING N N 12 77S C6 C1 DOUB Y N 13 77S C6 C5 SING Y N 14 77S C1 C2 SING Y N 15 77S C16 C5 SING N N 16 77S C16 O18 DOUB N N 17 77S C25 C26 SING N N 18 77S C5 C4 DOUB Y N 19 77S C26 N27 DOUB Y N 20 77S C26 N30 SING Y N 21 77S N27 N28 SING Y N 22 77S N30 C29 DOUB Y N 23 77S N28 C29 SING Y N 24 77S C29 C31 SING N N 25 77S C2 C3 DOUB Y N 26 77S C4 C3 SING Y N 27 77S C3 C7 SING N N 28 77S C8 C7 DOUB Y N 29 77S C8 C9 SING Y N 30 77S C7 C12 SING Y N 31 77S C9 C10 DOUB Y N 32 77S C12 C11 DOUB Y N 33 77S C10 C11 SING Y N 34 77S C10 F13 SING N N 35 77S C4 H1 SING N N 36 77S C8 H2 SING N N 37 77S C20 H3 SING N N 38 77S C21 H4 SING N N 39 77S C24 H5 SING N N 40 77S C12 H6 SING N N 41 77S C11 H7 SING N N 42 77S C9 H8 SING N N 43 77S C2 H9 SING N N 44 77S O15 H10 SING N N 45 77S O14 H11 SING N N 46 77S N17 H12 SING N N 47 77S C32 H13 SING N N 48 77S C32 H14 SING N N 49 77S C31 H15 SING N N 50 77S C31 H16 SING N N 51 77S N28 H17 SING N N 52 77S C25 H18 SING N N 53 77S C25 H19 SING N N 54 77S C23 H20 SING N N 55 77S C19 H21 SING N N 56 # 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 77S SMILES ACDLabs 12.01 "c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)Cc4ccccc4)O)O" 77S InChI InChI 1.03 "InChI=1S/C24H21FN4O3/c25-18-8-6-16(7-9-18)17-13-19(23(31)20(30)14-17)24(32)26-11-10-21-27-22(29-28-21)12-15-4-2-1-3-5-15/h1-9,13-14,30-31H,10-12H2,(H,26,32)(H,27,28,29)" 77S InChIKey InChI 1.03 XLPJSCUSQUKSJT-UHFFFAOYSA-N 77S SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4" 77S SMILES CACTVS 3.385 "Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4" 77S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F" 77S SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)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 77S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide" 77S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-fluorophenyl)-2,3-bis(oxidanyl)-N-[2-[3-(phenylmethyl)-1H-1,2,4-triazol-5-yl]ethyl]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 77S "Create component" 2016-09-08 RCSB 77S "Initial release" 2017-08-30 RCSB #