data_7TJ # _chem_comp.id 7TJ _chem_comp.name "N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl F3 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-06 _chem_comp.pdbx_modified_date 2014-11-28 _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 570.947 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TJ _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 4V26 _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 7TJ C5 C5 C 0 1 N N N 43.918 -45.326 -6.240 -2.838 3.387 1.612 C5 7TJ 1 7TJ C2 C2 C 0 1 Y N N 44.842 -45.026 -7.361 -4.175 3.279 0.925 C2 7TJ 2 7TJ C1 C1 C 0 1 Y N N 45.777 -44.059 -7.154 -5.097 4.307 1.002 C1 7TJ 3 7TJ N2 N2 N 0 1 Y N N 46.637 -43.728 -8.056 -6.262 4.178 0.386 N2 7TJ 4 7TJ C4 C4 C 0 1 Y N N 46.609 -44.344 -9.211 -6.554 3.087 -0.296 C4 7TJ 5 7TJ CL CL CL 0 0 N N N 47.692 -43.919 -10.445 -8.097 2.972 -1.084 CL 7TJ 6 7TJ N1 N1 N 0 1 Y N N 45.716 -45.288 -9.446 -5.707 2.082 -0.397 N1 7TJ 7 7TJ C3 C3 C 0 1 Y N N 44.812 -45.700 -8.561 -4.512 2.139 0.190 C3 7TJ 8 7TJ C6 C6 C 0 1 Y N N 43.888 -46.711 -8.884 -3.560 1.011 0.070 C6 7TJ 9 7TJ C11 C11 C 0 1 Y N N 43.498 -47.718 -8.014 -2.893 0.536 1.200 C11 7TJ 10 7TJ C10 C10 C 0 1 Y N N 42.578 -48.658 -8.405 -2.008 -0.514 1.086 C10 7TJ 11 7TJ C7 C7 C 0 1 Y N N 43.333 -46.725 -10.143 -3.332 0.417 -1.172 C7 7TJ 12 7TJ C8 C8 C 0 1 Y N N 42.436 -47.687 -10.526 -2.446 -0.632 -1.281 C8 7TJ 13 7TJ C9 C9 C 0 1 Y N N 42.031 -48.644 -9.654 -1.779 -1.100 -0.154 C9 7TJ 14 7TJ N3 N3 N 0 1 N N N 41.175 -49.538 -10.076 -0.881 -2.163 -0.267 N3 7TJ 15 7TJ C12 C12 C 0 1 N N N 39.973 -49.200 -10.491 -1.102 -3.307 0.410 C12 7TJ 16 7TJ O1 O1 O 0 1 N N N 39.179 -49.986 -10.899 -2.041 -3.387 1.179 O1 7TJ 17 7TJ C14 C14 C 0 1 Y N N 39.586 -47.758 -10.443 -0.207 -4.461 0.219 C14 7TJ 18 7TJ C22 C22 C 0 1 Y N N 39.459 -47.181 -9.215 1.161 -4.261 0.006 C22 7TJ 19 7TJ C23 C23 C 0 1 Y N N 39.131 -45.869 -9.096 1.990 -5.331 -0.171 C23 7TJ 20 7TJ C24 C24 C 0 1 Y N N 38.938 -45.127 -10.205 1.482 -6.627 -0.141 C24 7TJ 21 7TJ O2 O2 O 0 1 N N N 38.596 -43.908 -10.107 2.315 -7.683 -0.317 O2 7TJ 22 7TJ C25 C25 C 0 1 Y N N 39.040 -45.671 -11.424 0.128 -6.843 0.070 C25 7TJ 23 7TJ C26 C26 C 0 1 Y N N 39.371 -46.976 -11.551 -0.722 -5.766 0.255 C26 7TJ 24 7TJ O3 O3 O 0 1 N N N 39.442 -47.426 -12.756 -2.046 -5.971 0.466 O3 7TJ 25 7TJ C13 C13 C 0 1 N N N 41.596 -50.932 -10.087 0.302 -2.035 -1.122 C13 7TJ 26 7TJ C15 C15 C 0 1 Y N N 42.680 -51.204 -11.084 1.165 -0.906 -0.619 C15 7TJ 27 7TJ C20 C20 C 0 1 Y N N 43.994 -51.279 -10.714 2.032 -1.116 0.437 C20 7TJ 28 7TJ C19 C19 C 0 1 Y N N 44.939 -51.504 -11.665 2.823 -0.081 0.898 C19 7TJ 29 7TJ C16 C16 C 0 1 Y N N 42.316 -51.363 -12.377 1.094 0.338 -1.218 C16 7TJ 30 7TJ C17 C17 C 0 1 Y N N 43.253 -51.588 -13.315 1.886 1.373 -0.757 C17 7TJ 31 7TJ C18 C18 C 0 1 Y N N 44.563 -51.663 -12.966 2.748 1.165 0.302 C18 7TJ 32 7TJ C21 C21 C 0 1 N N N 45.580 -51.940 -14.031 3.611 2.293 0.805 C21 7TJ 33 7TJ N4 N4 N 0 1 N N N 45.668 -53.356 -14.363 4.884 2.295 0.081 N4 7TJ 34 7TJ C27 C27 C 0 1 N N N 46.676 -54.053 -13.915 5.820 3.222 0.365 C27 7TJ 35 7TJ O4 O4 O 0 1 N N N 47.543 -53.598 -13.211 5.608 4.056 1.220 O4 7TJ 36 7TJ C28 C28 C 0 1 N N N 46.805 -55.505 -14.244 7.130 3.224 -0.379 C28 7TJ 37 7TJ F1 F1 F 0 1 N N N 45.923 -56.336 -13.883 7.931 4.272 0.087 F1 7TJ 38 7TJ F2 F2 F 0 1 N N N 46.980 -55.682 -15.461 7.787 2.006 -0.170 F2 7TJ 39 7TJ F3 F3 F 0 1 N N N 47.869 -55.766 -13.663 6.889 3.395 -1.747 F3 7TJ 40 7TJ H51C H51C H 0 0 N N N 43.021 -44.695 -6.324 -2.921 3.009 2.631 H51C 7TJ 41 7TJ H52C H52C H 0 0 N N N 43.625 -46.386 -6.280 -2.100 2.800 1.065 H52C 7TJ 42 7TJ H53C H53C H 0 0 N N N 44.422 -45.120 -5.284 -2.526 4.431 1.637 H53C 7TJ 43 7TJ H1 H1 H 0 1 N N N 45.799 -43.551 -6.201 -4.869 5.205 1.558 H1 7TJ 44 7TJ H11 H11 H 0 1 N N N 43.921 -47.763 -7.021 -3.071 0.991 2.163 H11 7TJ 45 7TJ H7 H7 H 0 1 N N N 43.612 -45.957 -10.849 -3.850 0.780 -2.047 H7 7TJ 46 7TJ H10 H10 H 0 1 N N N 42.280 -49.427 -7.707 -1.492 -0.882 1.960 H10 7TJ 47 7TJ H8 H8 H 0 1 N N N 42.047 -47.683 -11.533 -2.270 -1.092 -2.242 H8 7TJ 48 7TJ H131 H131 H 0 0 N N N 41.966 -51.195 -9.085 0.870 -2.965 -1.098 H131 7TJ 49 7TJ H132 H132 H 0 0 N N N 40.727 -51.560 -10.333 -0.010 -1.826 -2.145 H132 7TJ 50 7TJ H22 H22 H 0 1 N N N 39.621 -47.774 -8.327 1.561 -3.258 -0.019 H22 7TJ 51 7TJ H23 H23 H 0 1 N N N 39.025 -45.422 -8.118 3.045 -5.172 -0.335 H23 7TJ 52 7TJ H2 H2 H 0 1 N N N 38.503 -43.534 -10.975 2.698 -8.024 0.503 H2 7TJ 53 7TJ H25 H25 H 0 1 N N N 38.859 -45.070 -12.303 -0.262 -7.850 0.093 H25 7TJ 54 7TJ H3 H3 H 0 1 N N N 39.260 -46.723 -13.368 -2.574 -5.998 -0.344 H3 7TJ 55 7TJ H20 H20 H 0 1 N N N 44.278 -51.161 -9.679 2.090 -2.089 0.902 H20 7TJ 56 7TJ H16 H16 H 0 1 N N N 41.274 -51.309 -12.656 0.421 0.501 -2.047 H16 7TJ 57 7TJ H19 H19 H 0 1 N N N 45.982 -51.557 -11.391 3.500 -0.244 1.724 H19 7TJ 58 7TJ H17 H17 H 0 1 N N N 42.963 -51.709 -14.348 1.830 2.345 -1.226 H17 7TJ 59 7TJ H211 H211 H 0 0 N N N 45.303 -51.382 -14.937 3.099 3.242 0.642 H211 7TJ 60 7TJ H212 H212 H 0 0 N N N 46.564 -51.599 -13.677 3.799 2.161 1.871 H212 7TJ 61 7TJ H4 H4 H 0 1 N N N 44.965 -53.788 -14.927 5.054 1.628 -0.602 H4 7TJ 62 # 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 7TJ C5 C2 SING N N 1 7TJ C2 C1 SING Y N 2 7TJ C2 C3 DOUB Y N 3 7TJ C1 N2 DOUB Y N 4 7TJ N2 C4 SING Y N 5 7TJ C4 CL SING N N 6 7TJ C4 N1 DOUB Y N 7 7TJ N1 C3 SING Y N 8 7TJ C3 C6 SING N N 9 7TJ C6 C11 SING Y N 10 7TJ C6 C7 DOUB Y N 11 7TJ C11 C10 DOUB Y N 12 7TJ C10 C9 SING Y N 13 7TJ C7 C8 SING Y N 14 7TJ C8 C9 DOUB Y N 15 7TJ C9 N3 SING N N 16 7TJ N3 C12 SING N N 17 7TJ N3 C13 SING N N 18 7TJ C12 O1 DOUB N N 19 7TJ C12 C14 SING N N 20 7TJ C14 C22 SING Y N 21 7TJ C14 C26 DOUB Y N 22 7TJ C22 C23 DOUB Y N 23 7TJ C23 C24 SING Y N 24 7TJ C24 O2 SING N N 25 7TJ C24 C25 DOUB Y N 26 7TJ C25 C26 SING Y N 27 7TJ C26 O3 SING N N 28 7TJ C13 C15 SING N N 29 7TJ C15 C20 SING Y N 30 7TJ C15 C16 DOUB Y N 31 7TJ C20 C19 DOUB Y N 32 7TJ C19 C18 SING Y N 33 7TJ C16 C17 SING Y N 34 7TJ C17 C18 DOUB Y N 35 7TJ C18 C21 SING N N 36 7TJ C21 N4 SING N N 37 7TJ N4 C27 SING N N 38 7TJ C27 O4 DOUB N N 39 7TJ C27 C28 SING N N 40 7TJ C28 F1 SING N N 41 7TJ C28 F2 SING N N 42 7TJ C28 F3 SING N N 43 7TJ C5 H51C SING N N 44 7TJ C5 H52C SING N N 45 7TJ C5 H53C SING N N 46 7TJ C1 H1 SING N N 47 7TJ C11 H11 SING N N 48 7TJ C7 H7 SING N N 49 7TJ C10 H10 SING N N 50 7TJ C8 H8 SING N N 51 7TJ C13 H131 SING N N 52 7TJ C13 H132 SING N N 53 7TJ C22 H22 SING N N 54 7TJ C23 H23 SING N N 55 7TJ O2 H2 SING N N 56 7TJ C25 H25 SING N N 57 7TJ O3 H3 SING N N 58 7TJ C20 H20 SING N N 59 7TJ C16 H16 SING N N 60 7TJ C19 H19 SING N N 61 7TJ C17 H17 SING N N 62 7TJ C21 H211 SING N N 63 7TJ C21 H212 SING N N 64 7TJ N4 H4 SING N N 65 # 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 7TJ SMILES ACDLabs 12.01 "Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C" 7TJ InChI InChI 1.03 "InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)" 7TJ InChIKey InChI 1.03 JGLCKAMQSKRYAP-UHFFFAOYSA-N 7TJ SMILES_CANONICAL CACTVS 3.385 "Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O" 7TJ SMILES CACTVS 3.385 "Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O" 7TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl" 7TJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl" # 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 7TJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide" 7TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-N-[[4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]phenyl]methyl]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 7TJ "Create component" 2014-10-06 EBI 7TJ "Initial release" 2014-12-03 RCSB #