data_K7S # _chem_comp.id K7S _chem_comp.name "N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-08 _chem_comp.pdbx_modified_date 2019-10-18 _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 425.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7S _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 6N0Q _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 K7S C1 C1 C 0 1 Y N N -22.626 3.773 -7.620 -2.924 0.616 0.278 C1 K7S 1 K7S C2 C2 C 0 1 Y N N -22.777 5.160 -7.868 -2.723 -0.491 1.104 C2 K7S 2 K7S C3 C3 C 0 1 Y N N -21.637 5.971 -8.128 -3.634 -1.526 1.108 C3 K7S 3 K7S C11 C4 C 0 1 N N N -18.722 7.221 -8.657 -6.023 -3.628 0.737 C11 K7S 4 K7S C12 C5 C 0 1 Y N N -23.800 2.934 -7.378 -1.939 1.725 0.272 C12 K7S 5 K7S C13 C6 C 0 1 Y N N -23.964 2.456 -6.069 -0.598 1.466 0.000 C13 K7S 6 K7S C14 C7 C 0 1 Y N N -25.057 1.611 -5.766 0.318 2.507 -0.004 C14 K7S 7 K7S C15 C8 C 0 1 Y N N -25.961 1.212 -6.764 -0.104 3.804 0.263 C15 K7S 8 K7S C16 C9 C 0 1 Y N N -25.797 1.683 -8.070 -1.435 4.060 0.533 C16 K7S 9 K7S C17 C10 C 0 1 Y N N -24.745 2.553 -8.404 -2.354 3.030 0.533 C17 K7S 10 K7S C19 C11 C 0 1 N N N -24.706 3.080 -9.790 -3.804 3.315 0.828 C19 K7S 11 K7S C20 C12 C 0 1 N N N -25.071 1.902 -3.264 2.223 1.088 0.113 C20 K7S 12 K7S C21 C13 C 0 1 Y N N -25.575 1.246 -2.021 3.615 0.770 -0.272 C21 K7S 13 K7S C22 C14 C 0 1 Y N N -25.929 -0.129 -1.963 4.354 1.672 -1.038 C22 K7S 14 K7S C23 C15 C 0 1 Y N N -26.493 -0.658 -0.780 5.652 1.369 -1.394 C23 K7S 15 K7S C24 C16 C 0 1 Y N N -26.694 0.176 0.337 6.221 0.173 -0.993 C24 K7S 16 K7S C25 C17 C 0 1 Y N N -26.316 1.539 0.266 5.494 -0.726 -0.233 C25 K7S 17 K7S C26 C18 C 0 1 Y N N -25.760 2.080 -0.899 4.197 -0.433 0.134 C26 K7S 18 K7S C28 C19 C 0 1 N N N -26.490 2.495 1.446 6.122 -2.026 0.199 C28 K7S 19 K7S C4 C20 C 0 1 Y N N -20.378 5.343 -8.123 -4.753 -1.469 0.290 C4 K7S 20 K7S C5 C21 C 0 1 Y N N -20.249 3.949 -7.847 -4.959 -0.363 -0.539 C5 K7S 21 K7S C6 C22 C 0 1 Y N N -21.362 3.152 -7.590 -4.046 0.677 -0.544 C6 K7S 22 K7S N7 N1 N 0 1 N N N -19.064 5.830 -8.368 -5.823 -2.335 0.078 N7 K7S 23 K7S C8 C23 C 0 1 N N N -18.133 4.748 -8.249 -6.642 -1.783 -0.837 C8 K7S 24 K7S N9 N2 N 0 1 N N N -18.886 3.607 -7.923 -6.148 -0.593 -1.228 N9 K7S 25 K7S O10 O1 O 0 1 N N N -16.906 4.776 -8.408 -7.672 -2.283 -1.247 O10 K7S 26 K7S N18 N3 N 0 1 N N N -25.365 1.204 -4.432 1.666 2.252 -0.276 N18 K7S 27 K7S O27 O2 O 0 1 N N N -24.444 2.967 -3.237 1.582 0.300 0.780 O27 K7S 28 K7S F29 F1 F 0 1 N N N -27.613 3.224 1.399 6.136 -2.095 1.597 F29 K7S 29 K7S F30 F2 F 0 1 N N N -26.503 1.870 2.639 5.379 -3.095 -0.312 F30 K7S 30 K7S F31 F3 F 0 1 N N N -25.494 3.399 1.566 7.432 -2.094 -0.285 F31 K7S 31 K7S H1 H1 H 0 1 N N N -23.762 5.604 -7.860 -1.852 -0.537 1.740 H1 K7S 32 K7S H2 H2 H 0 1 N N N -21.735 7.029 -8.322 -3.476 -2.382 1.748 H2 K7S 33 K7S H3 H3 H 0 1 N N N -19.640 7.826 -8.688 -6.945 -4.082 0.374 H3 K7S 34 K7S H4 H4 H 0 1 N N N -18.056 7.606 -7.870 -5.182 -4.284 0.514 H4 K7S 35 K7S H5 H5 H 0 1 N N N -18.212 7.278 -9.630 -6.092 -3.479 1.815 H5 K7S 36 K7S H6 H6 H 0 1 N N N -23.260 2.732 -5.298 -0.273 0.457 -0.206 H6 K7S 37 K7S H7 H7 H 0 1 N N N -26.777 0.546 -6.524 0.611 4.614 0.259 H7 K7S 38 K7S H8 H8 H 0 1 N N N -26.492 1.373 -8.836 -1.758 5.070 0.739 H8 K7S 39 K7S H9 H9 H 0 1 N N N -25.293 4.009 -9.846 -4.347 3.443 -0.109 H9 K7S 40 K7S H10 H10 H 0 1 N N N -23.664 3.287 -10.074 -4.232 2.481 1.384 H10 K7S 41 K7S H11 H11 H 0 1 N N N -25.133 2.335 -10.478 -3.882 4.226 1.421 H11 K7S 42 K7S H12 H12 H 0 1 N N N -25.768 -0.767 -2.819 3.911 2.605 -1.352 H12 K7S 43 K7S H13 H13 H 0 1 N N N -26.770 -1.701 -0.733 6.225 2.066 -1.987 H13 K7S 44 K7S H14 H14 H 0 1 N N N -27.133 -0.221 1.241 7.237 -0.060 -1.274 H14 K7S 45 K7S H15 H15 H 0 1 N N N -25.477 3.121 -0.938 3.631 -1.133 0.731 H15 K7S 46 K7S H16 H16 H 0 1 N N N -21.260 2.098 -7.376 -4.201 1.531 -1.187 H16 K7S 47 K7S H17 H17 H 0 1 N N N -18.511 2.693 -7.769 -6.552 0.003 -1.879 H17 K7S 48 K7S H18 H18 H 0 1 N N N -25.839 0.330 -4.326 2.200 2.912 -0.745 H18 K7S 49 # # 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 K7S C19 C17 SING N N 1 K7S C11 N7 SING N N 2 K7S O10 C8 DOUB N N 3 K7S C17 C16 DOUB Y N 4 K7S C17 C12 SING Y N 5 K7S N7 C8 SING N N 6 K7S N7 C4 SING N N 7 K7S C8 N9 SING N N 8 K7S C3 C4 DOUB Y N 9 K7S C3 C2 SING Y N 10 K7S C4 C5 SING Y N 11 K7S C16 C15 SING Y N 12 K7S N9 C5 SING N N 13 K7S C2 C1 DOUB Y N 14 K7S C5 C6 DOUB Y N 15 K7S C1 C6 SING Y N 16 K7S C1 C12 SING N N 17 K7S C12 C13 DOUB Y N 18 K7S C15 C14 DOUB Y N 19 K7S C13 C14 SING Y N 20 K7S C14 N18 SING N N 21 K7S N18 C20 SING N N 22 K7S C20 O27 DOUB N N 23 K7S C20 C21 SING N N 24 K7S C21 C22 DOUB Y N 25 K7S C21 C26 SING Y N 26 K7S C22 C23 SING Y N 27 K7S C26 C25 DOUB Y N 28 K7S C23 C24 DOUB Y N 29 K7S C25 C24 SING Y N 30 K7S C25 C28 SING N N 31 K7S F29 C28 SING N N 32 K7S C28 F31 SING N N 33 K7S C28 F30 SING N N 34 K7S C2 H1 SING N N 35 K7S C3 H2 SING N N 36 K7S C11 H3 SING N N 37 K7S C11 H4 SING N N 38 K7S C11 H5 SING N N 39 K7S C13 H6 SING N N 40 K7S C15 H7 SING N N 41 K7S C16 H8 SING N N 42 K7S C19 H9 SING N N 43 K7S C19 H10 SING N N 44 K7S C19 H11 SING N N 45 K7S C22 H12 SING N N 46 K7S C23 H13 SING N N 47 K7S C24 H14 SING N N 48 K7S C26 H15 SING N N 49 K7S C6 H16 SING N N 50 K7S N9 H17 SING N N 51 K7S N18 H18 SING N N 52 # # 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 K7S SMILES ACDLabs 12.01 "c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C" K7S InChI InChI 1.03 "InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)" K7S InChIKey InChI 1.03 UUDBNZHNESYAMK-UHFFFAOYSA-N K7S SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C" K7S SMILES CACTVS 3.385 "CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C" K7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)C(F)(F)F" K7S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)C(F)(F)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 K7S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide" K7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-methyl-3-(1-methyl-2-oxidanylidene-3~{H}-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)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 K7S "Create component" 2018-11-08 RCSB K7S "Initial release" 2019-10-23 RCSB ##