data_D7E # _chem_comp.id D7E _chem_comp.name "4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl F3 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-13 _chem_comp.pdbx_modified_date 2015-10-16 _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 431.860 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7E _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 5A86 _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 D7E C1 C1 C 0 1 N N N -9.281 8.782 16.321 -1.251 2.860 -1.180 C1 D7E 1 D7E C2 C2 C 0 1 N N N -8.572 7.424 16.404 -1.390 1.417 -1.669 C2 D7E 2 D7E N3 N3 N 0 1 Y N N -8.058 7.085 15.068 -1.651 0.537 -0.527 N3 D7E 3 D7E C4 C4 C 0 1 Y N N -6.786 7.343 14.602 -2.891 0.196 -0.024 C4 D7E 4 D7E C5 C5 C 0 1 Y N N -5.652 7.902 15.183 -4.196 0.519 -0.368 C5 D7E 5 D7E C6 C6 C 0 1 Y N N -4.476 7.995 14.458 -5.244 -0.005 0.360 C6 D7E 6 D7E C7 C7 C 0 1 Y N N -4.422 7.550 13.131 -5.001 -0.852 1.432 C7 D7E 7 D7E C8 C8 C 0 1 Y N N -5.536 7.002 12.533 -3.723 -1.181 1.785 C8 D7E 8 D7E C9 C9 C 0 1 Y N N -6.733 6.875 13.268 -2.645 -0.661 1.062 C9 D7E 9 D7E N10 N10 N 0 1 Y N N -7.969 6.374 13.000 -1.298 -0.797 1.162 N10 D7E 10 D7E C11 C11 C 0 1 Y N N -8.739 6.486 14.055 -0.718 -0.100 0.230 C11 D7E 11 D7E C12 C12 C 0 1 N N R -10.168 6.006 14.175 0.772 -0.009 0.020 C12 D7E 12 D7E C14 C14 C 0 1 N N N -10.997 6.653 13.076 1.384 0.890 1.097 C14 D7E 13 D7E N15 N15 N 0 1 N N N -10.268 4.532 14.178 1.360 -1.347 0.110 N15 D7E 14 D7E S16 S16 S 0 1 N N N -9.402 3.528 15.200 2.650 -1.750 -0.848 S16 D7E 15 D7E O17 O17 O 0 1 N N N -9.438 4.091 16.507 3.004 -3.083 -0.504 O17 D7E 16 D7E O18 O18 O 0 1 N N N -9.843 2.206 14.938 2.310 -1.352 -2.168 O18 D7E 17 D7E C19 C19 C 0 1 Y N N -7.742 3.579 14.605 4.003 -0.734 -0.355 C19 D7E 18 D7E C20 C20 C 0 1 Y N N -6.680 4.022 15.401 4.866 -1.165 0.636 C20 D7E 19 D7E C21 C21 C 0 1 Y N N -5.397 4.076 14.867 5.927 -0.368 1.023 C21 D7E 20 D7E C22 C22 C 0 1 Y N N -5.201 3.691 13.540 6.126 0.860 0.418 C22 D7E 21 D7E C23 C23 C 0 1 Y N N -6.266 3.263 12.748 5.262 1.291 -0.573 C23 D7E 22 D7E C24 C24 C 0 1 Y N N -7.538 3.199 13.281 4.204 0.491 -0.963 C24 D7E 23 D7E CL25 CL25 CL 0 0 N N N -3.627 3.726 12.817 7.458 1.862 0.904 CL25 D7E 24 D7E C26 C26 C 0 1 N N N -3.278 8.624 15.126 -6.662 0.344 -0.012 C26 D7E 25 D7E F27 F27 F 0 1 N N N -2.800 9.676 14.345 -7.144 -0.586 -0.938 F27 D7E 26 D7E F28 F28 F 0 1 N N N -2.280 7.670 15.253 -7.464 0.320 1.134 F28 D7E 27 D7E F29 F29 F 0 1 N N N -3.598 9.077 16.419 -6.694 1.624 -0.576 F29 D7E 28 D7E H11C H11C H 0 0 N N N -9.673 9.053 17.313 -0.424 2.926 -0.474 H11C D7E 29 D7E H12C H12C H 0 0 N N N -8.566 9.549 15.987 -1.057 3.514 -2.030 H12C D7E 30 D7E H13C H13C H 0 0 N N N -10.112 8.718 15.603 -2.174 3.168 -0.688 H13C D7E 31 D7E H21C H21C H 0 0 N N N -7.738 7.484 17.119 -2.218 1.351 -2.376 H21C D7E 32 D7E H22C H22C H 0 0 N N N -9.284 6.653 16.735 -0.468 1.110 -2.161 H22C D7E 33 D7E H5 H5 H 0 1 N N N -5.689 8.264 16.200 -4.391 1.178 -1.201 H5 D7E 34 D7E H7 H7 H 0 1 N N N -3.501 7.637 12.573 -5.831 -1.256 1.993 H7 D7E 35 D7E H8 H8 H 0 1 N N N -5.493 6.671 11.506 -3.545 -1.840 2.621 H8 D7E 36 D7E H12 H12 H 0 1 N N N -10.558 6.372 15.136 0.975 0.413 -0.964 H12 D7E 37 D7E H141 H141 H 0 0 N N N -12.040 6.311 13.153 2.462 0.956 0.945 H141 D7E 38 D7E H142 H142 H 0 0 N N N -10.961 7.747 13.186 0.946 1.886 1.030 H142 D7E 39 D7E H143 H143 H 0 0 N N N -10.590 6.369 12.094 1.181 0.469 2.081 H143 D7E 40 D7E H15 H15 H 0 1 N N N -11.231 4.328 14.352 0.994 -1.998 0.729 H15 D7E 41 D7E H20 H20 H 0 1 N N N -6.856 4.320 16.424 4.710 -2.124 1.107 H20 D7E 42 D7E H24 H24 H 0 1 N N N -8.366 2.858 12.677 3.532 0.825 -1.740 H24 D7E 43 D7E H21 H21 H 0 1 N N N -4.566 4.411 15.470 6.601 -0.705 1.796 H21 D7E 44 D7E H23 H23 H 0 1 N N N -6.096 2.982 11.719 5.416 2.250 -1.045 H23 D7E 45 # 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 D7E C1 C2 SING N N 1 D7E C2 N3 SING N N 2 D7E N3 C4 SING Y N 3 D7E N3 C11 SING Y N 4 D7E C4 C5 SING Y N 5 D7E C4 C9 DOUB Y N 6 D7E C5 C6 DOUB Y N 7 D7E C6 C7 SING Y N 8 D7E C6 C26 SING N N 9 D7E C7 C8 DOUB Y N 10 D7E C8 C9 SING Y N 11 D7E C9 N10 SING Y N 12 D7E N10 C11 DOUB Y N 13 D7E C11 C12 SING N N 14 D7E C12 C14 SING N N 15 D7E C12 N15 SING N N 16 D7E N15 S16 SING N N 17 D7E S16 O17 DOUB N N 18 D7E S16 O18 DOUB N N 19 D7E S16 C19 SING N N 20 D7E C19 C20 SING Y N 21 D7E C19 C24 DOUB Y N 22 D7E C20 C21 DOUB Y N 23 D7E C21 C22 SING Y N 24 D7E C22 C23 DOUB Y N 25 D7E C22 CL25 SING N N 26 D7E C23 C24 SING Y N 27 D7E C26 F27 SING N N 28 D7E C26 F28 SING N N 29 D7E C26 F29 SING N N 30 D7E C1 H11C SING N N 31 D7E C1 H12C SING N N 32 D7E C1 H13C SING N N 33 D7E C2 H21C SING N N 34 D7E C2 H22C SING N N 35 D7E C5 H5 SING N N 36 D7E C7 H7 SING N N 37 D7E C8 H8 SING N N 38 D7E C12 H12 SING N N 39 D7E C14 H141 SING N N 40 D7E C14 H142 SING N N 41 D7E C14 H143 SING N N 42 D7E N15 H15 SING N N 43 D7E C20 H20 SING N N 44 D7E C24 H24 SING N N 45 D7E C21 H21 SING N N 46 D7E C23 H23 SING N N 47 # 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 D7E InChI InChI 1.03 "InChI=1S/C18H17ClF3N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1" D7E InChIKey InChI 1.03 GZEBDYPIIBQKLB-LLVKDONJSA-N D7E SMILES_CANONICAL CACTVS 3.385 "CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3" D7E SMILES CACTVS 3.385 "CCn1c(nc2ccc(cc12)C(F)(F)F)[CH](C)N[S](=O)(=O)c3ccc(Cl)cc3" D7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCn1c2cc(ccc2nc1[C@@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F" D7E SMILES "OpenEye OEToolkits" 1.7.6 "CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)Cl)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 D7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-chloranyl-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7E "Create component" 2015-07-13 EBI D7E "Initial release" 2015-10-21 RCSB #