data_76T # _chem_comp.id 76T _chem_comp.name "5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 482.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76T _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 5P94 _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 76T C4 C1 C 0 1 N N N -1.710 12.650 26.223 2.520 -2.595 0.032 C4 76T 1 76T C6 C2 C 0 1 Y N N 0.716 15.150 24.883 4.982 0.191 -0.540 C6 76T 2 76T C7 C3 C 0 1 Y N N 2.006 13.441 26.054 5.908 -1.843 -1.438 C7 76T 3 76T C8 C4 C 0 1 Y N N -5.871 4.348 28.645 -8.087 -0.033 -0.738 C8 76T 4 76T C10 C5 C 0 1 Y N N 1.951 14.627 25.336 6.015 -0.488 -1.189 C10 76T 5 76T C13 C6 C 0 1 Y N N 0.667 16.413 24.092 5.100 1.648 -0.281 C13 76T 6 76T C15 C7 C 0 1 Y N N -5.121 4.639 27.481 -6.983 -0.517 -0.028 C15 76T 7 76T C20 C8 C 0 1 Y N N -0.237 16.573 23.061 4.071 2.328 0.367 C20 76T 8 76T C21 C9 C 0 1 Y N N -5.478 5.791 26.787 -5.828 0.238 0.031 C21 76T 9 76T C26 C10 C 0 1 N N N -5.507 6.916 24.567 -3.493 0.559 0.802 C26 76T 10 76T C28 C11 C 0 1 Y N N -3.732 10.131 25.612 -0.634 -1.718 1.751 C28 76T 11 76T C1 C12 C 0 1 Y N N -0.393 13.289 25.915 3.730 -1.863 -0.389 C1 76T 12 76T C2 C13 C 0 1 Y N N 0.814 12.746 26.377 4.769 -2.539 -1.041 C2 76T 13 76T C3 C14 C 0 1 Y N N -0.437 14.468 25.207 3.842 -0.494 -0.140 C3 76T 14 76T N5 N1 N 0 1 Y N N -6.848 3.494 30.476 -10.058 0.332 -1.724 N5 76T 15 76T N9 N2 N 0 1 Y N N -7.472 4.697 30.231 -9.226 1.426 -1.984 N9 76T 16 76T N11 N3 N 0 1 N N N -1.747 11.352 26.517 1.521 -1.943 0.659 N11 76T 17 76T C12 C15 C 0 1 Y N N -6.875 5.254 29.124 -8.009 1.215 -1.384 C12 76T 18 76T C14 C16 C 0 1 Y N N -5.892 3.294 29.598 -9.429 -0.546 -0.996 C14 76T 19 76T O16 O1 O 0 1 N N N -2.752 13.316 26.206 2.422 -3.787 -0.191 O16 76T 20 76T N17 N4 N 0 1 N N N -4.841 6.054 25.578 -4.719 -0.239 0.739 N17 76T 21 76T C18 C17 C 0 1 Y N N -7.124 6.428 28.410 -6.831 1.955 -1.313 C18 76T 22 76T C19 C18 C 0 1 Y N N 1.527 17.454 24.382 6.243 2.338 -0.681 C19 76T 23 76T O22 O2 O 0 1 N N N 0.942 11.614 27.119 4.665 -3.869 -1.287 O22 76T 24 76T C23 C19 C 0 1 N N N -2.974 10.637 26.824 0.321 -2.670 1.078 C23 76T 25 76T O24 O3 O 0 1 N N N 3.187 12.954 26.500 6.918 -2.498 -2.071 O24 76T 26 76T C25 C20 C 0 1 Y N N 0.623 18.734 22.615 5.326 4.363 0.211 C25 76T 27 76T C27 C21 C 0 1 Y N N -4.205 8.826 25.624 -1.583 -1.047 1.002 C27 76T 28 76T C29 C22 C 0 1 Y N N -6.432 6.693 27.278 -5.762 1.474 -0.613 C29 76T 29 76T C30 C23 C 0 1 Y N N -4.971 8.338 24.584 -2.459 -0.173 1.619 C30 76T 30 76T C31 C24 C 0 1 Y N N -0.251 17.725 22.320 4.188 3.681 0.610 C31 76T 31 76T C32 C25 C 0 1 Y N N 1.527 18.650 23.666 6.349 3.692 -0.438 C32 76T 32 76T F33 F1 F 0 1 N N N 0.582 19.868 21.880 5.433 5.689 0.446 F33 76T 33 76T C34 C26 C 0 1 Y N N -4.770 10.479 23.460 -1.438 -0.642 3.733 C34 76T 34 76T C35 C27 C 0 1 Y N N -5.233 9.166 23.505 -2.386 0.030 2.984 C35 76T 35 76T C36 C28 C 0 1 Y N N -4.013 10.964 24.524 -0.566 -1.520 3.117 C36 76T 36 76T H1 H1 H 0 1 N N N 2.865 15.160 25.119 6.900 0.048 -1.499 H1 76T 37 76T H2 H2 H 0 1 N N N -4.315 4.001 27.149 -7.033 -1.474 0.471 H2 76T 38 76T H3 H3 H 0 1 N N N -0.939 15.783 22.837 3.184 1.797 0.678 H3 76T 39 76T H4 H4 H 0 1 N N N -6.586 6.941 24.779 -3.112 0.721 -0.206 H4 76T 40 76T H5 H5 H 0 1 N N N -5.339 6.486 23.569 -3.709 1.521 1.268 H5 76T 41 76T H6 H6 H 0 1 N N N -1.393 14.866 24.900 3.043 0.032 0.362 H6 76T 42 76T H8 H8 H 0 1 N N N -0.886 10.843 26.527 1.598 -0.992 0.834 H8 76T 43 76T H9 H9 H 0 1 N N N -5.218 2.450 29.600 -9.829 -1.486 -0.646 H9 76T 44 76T H10 H10 H 0 1 N N N -4.673 5.171 25.140 -4.763 -1.098 1.187 H10 76T 45 76T H11 H11 H 0 1 N N N -7.870 7.125 28.762 -6.765 2.913 -1.806 H11 76T 46 76T H12 H12 H 0 1 N N N 2.227 17.337 25.196 7.045 1.813 -1.179 H12 76T 47 76T H13 H13 H 0 1 N N N 1.861 11.459 27.304 5.012 -4.428 -0.578 H13 76T 48 76T H14 H14 H 0 1 N N N -3.635 11.315 27.383 0.599 -3.459 1.776 H14 76T 49 76T H15 H15 H 0 1 N N N -2.718 9.772 27.454 -0.160 -3.111 0.205 H15 76T 50 76T H16 H16 H 0 1 N N N 3.038 12.141 26.968 6.832 -2.515 -3.034 H16 76T 51 76T H17 H17 H 0 1 N N N -3.970 8.183 26.459 -1.640 -1.205 -0.065 H17 76T 52 76T H18 H18 H 0 1 N N N -6.617 7.614 26.745 -4.853 2.055 -0.561 H18 76T 53 76T H19 H19 H 0 1 N N N -0.951 17.836 21.505 3.392 4.208 1.116 H19 76T 54 76T H20 H20 H 0 1 N N N 2.192 19.464 23.914 7.234 4.227 -0.748 H20 76T 55 76T H21 H21 H 0 1 N N N -4.994 11.111 22.613 -1.381 -0.484 4.800 H21 76T 56 76T H22 H22 H 0 1 N N N -5.811 8.784 22.677 -3.067 0.716 3.466 H22 76T 57 76T H23 H23 H 0 1 N N N -3.645 11.979 24.509 0.175 -2.045 3.702 H23 76T 58 76T H7 H7 H 0 1 N N N -8.222 5.093 30.761 -9.469 2.207 -2.505 H7 76T 59 # # 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 76T F33 C25 SING N N 1 76T C31 C25 DOUB Y N 2 76T C31 C20 SING Y N 3 76T C25 C32 SING Y N 4 76T C20 C13 DOUB Y N 5 76T C34 C35 DOUB Y N 6 76T C34 C36 SING Y N 7 76T C35 C30 SING Y N 8 76T C32 C19 DOUB Y N 9 76T C13 C19 SING Y N 10 76T C13 C6 SING N N 11 76T C36 C28 DOUB Y N 12 76T C26 C30 SING N N 13 76T C26 N17 SING N N 14 76T C30 C27 DOUB Y N 15 76T C6 C3 DOUB Y N 16 76T C6 C10 SING Y N 17 76T C3 C1 SING Y N 18 76T C10 C7 DOUB Y N 19 76T N17 C21 SING N N 20 76T C28 C27 SING Y N 21 76T C28 C23 SING N N 22 76T C1 C4 SING N N 23 76T C1 C2 DOUB Y N 24 76T C7 C2 SING Y N 25 76T C7 O24 SING N N 26 76T O16 C4 DOUB N N 27 76T C4 N11 SING N N 28 76T C2 O22 SING N N 29 76T N11 C23 SING N N 30 76T C21 C29 SING Y N 31 76T C21 C15 DOUB Y N 32 76T C29 C18 DOUB Y N 33 76T C15 C8 SING Y N 34 76T C18 C12 SING Y N 35 76T C8 C12 DOUB Y N 36 76T C8 C14 SING Y N 37 76T C12 N9 SING Y N 38 76T C14 N5 DOUB Y N 39 76T N9 N5 SING Y N 40 76T C10 H1 SING N N 41 76T C15 H2 SING N N 42 76T C20 H3 SING N N 43 76T C26 H4 SING N N 44 76T C26 H5 SING N N 45 76T C3 H6 SING N N 46 76T N11 H8 SING N N 47 76T C14 H9 SING N N 48 76T N17 H10 SING N N 49 76T C18 H11 SING N N 50 76T C19 H12 SING N N 51 76T O22 H13 SING N N 52 76T C23 H14 SING N N 53 76T C23 H15 SING N N 54 76T O24 H16 SING N N 55 76T C27 H17 SING N N 56 76T C29 H18 SING N N 57 76T C31 H19 SING N N 58 76T C32 H20 SING N N 59 76T C34 H21 SING N N 60 76T C35 H22 SING N N 61 76T C36 H23 SING N N 62 76T N9 H7 SING N N 63 # # 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 76T SMILES ACDLabs 12.01 "C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O)cc(c4)c5ccc(cc5)F)O)=O" 76T InChI InChI 1.03 "InChI=1S/C28H23FN4O3/c29-22-6-4-19(5-7-22)20-12-24(27(35)26(34)13-20)28(36)31-15-18-3-1-2-17(10-18)14-30-23-8-9-25-21(11-23)16-32-33-25/h1-13,16,30,34-35H,14-15H2,(H,31,36)(H,32,33)" 76T InChIKey InChI 1.03 XPYHTFSFVXFLFG-UHFFFAOYSA-N 76T SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5" 76T SMILES CACTVS 3.385 "Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5" 76T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5" 76T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5" # # 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 76T "SYSTEMATIC NAME" ACDLabs 12.01 "4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide" 76T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-fluorophenyl)-~{N}-[[3-[(1~{H}-indazol-5-ylamino)methyl]phenyl]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 76T "Create component" 2016-09-07 RCSB 76T "Initial release" 2017-08-30 RCSB 76T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 76T _pdbx_chem_comp_synonyms.name "4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##