data_SZC # _chem_comp.id SZC _chem_comp.name "N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 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 2015-11-26 _chem_comp.pdbx_modified_date 2016-02-26 _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 409.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZC _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 5FP0 _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 SZC C1 C1 C 0 1 Y N N 13.659 -12.416 -19.526 3.250 -3.113 1.218 C1 SZC 1 SZC C2 C2 C 0 1 Y N N 17.578 -11.342 -14.370 -3.121 -1.237 0.975 C2 SZC 2 SZC C3 C3 C 0 1 Y N N 17.301 -9.024 -14.828 -2.426 0.347 -0.708 C3 SZC 3 SZC C4 C4 C 0 1 Y N N 18.497 -11.060 -13.382 -4.419 -0.783 0.857 C4 SZC 4 SZC C5 C5 C 0 1 Y N N 18.201 -8.730 -13.830 -3.728 0.792 -0.817 C5 SZC 5 SZC C6 C6 C 0 1 Y N N 14.268 -12.784 -18.341 1.934 -3.158 1.581 C6 SZC 6 SZC C7 C7 C 0 1 Y N N 13.684 -11.116 -19.991 3.688 -2.216 0.253 C7 SZC 7 SZC C8 C8 C 0 1 Y N N 16.969 -10.333 -15.100 -2.114 -0.674 0.191 C8 SZC 8 SZC C9 C9 C 0 1 Y N N 18.813 -9.743 -13.117 -4.722 0.229 -0.037 C9 SZC 9 SZC C10 C10 C 0 1 Y N N 14.901 -11.773 -17.625 1.014 -2.293 0.978 C10 SZC 10 SZC C11 C11 C 0 1 Y N N 14.940 -10.484 -18.100 1.458 -1.384 0.001 C11 SZC 11 SZC C12 C12 C 0 1 Y N N 14.336 -10.119 -19.286 2.800 -1.354 -0.354 C12 SZC 12 SZC C13 C13 C 0 1 Y N N 16.071 -10.655 -16.186 -0.721 -1.155 0.313 C13 SZC 13 SZC C14 C14 C 0 1 N N N 10.442 -7.956 -17.027 4.452 3.694 1.564 C14 SZC 14 SZC C15 C15 C 0 1 N N N 10.511 -6.518 -17.472 3.653 2.710 2.437 C15 SZC 15 SZC C16 C16 C 0 1 N N N 11.417 -8.740 -17.868 4.252 3.247 0.101 C16 SZC 16 SZC C17 C17 C 0 1 N N N 11.231 -6.487 -18.798 2.996 1.700 1.474 C17 SZC 17 SZC C18 C18 C 0 1 N N N 11.871 -7.845 -18.997 3.888 1.745 0.209 C18 SZC 18 SZC C19 C19 C 0 1 N N N 19.803 -9.394 -12.045 -6.141 0.720 -0.161 C19 SZC 19 SZC N20 N20 N 0 1 Y N N 15.601 -11.844 -16.454 -0.320 -2.104 1.123 N20 SZC 20 SZC N21 N21 N 0 1 Y N N 15.663 -9.798 -17.165 0.343 -0.677 -0.403 N21 SZC 21 SZC N22 N22 N 0 1 N N N 13.325 -7.657 -18.856 3.139 1.307 -0.971 N22 SZC 22 SZC O23 O23 O 0 1 N N N 15.695 -7.950 -19.741 4.771 -0.405 -1.678 O23 SZC 23 SZC O24 O24 O 0 1 N N N 13.756 -8.588 -21.263 2.483 -0.346 -2.683 O24 SZC 24 SZC F25 F25 F 0 1 N N N 19.303 -9.572 -10.792 -6.352 1.770 0.739 F25 SZC 25 SZC F26 F26 F 0 1 N N N 20.976 -10.084 -12.132 -6.366 1.172 -1.466 F26 SZC 26 SZC F27 F27 F 0 1 N N N 20.202 -8.103 -12.081 -7.024 -0.327 0.128 F27 SZC 27 SZC S28 S28 S 0 1 N N N 14.358 -8.474 -19.945 3.366 -0.218 -1.577 S28 SZC 28 SZC H1 H1 H 0 1 N N N 13.147 -13.169 -20.107 3.957 -3.779 1.689 H1 SZC 29 SZC H2 H2 H 0 1 N N N 17.327 -12.371 -14.580 -2.885 -2.024 1.676 H2 SZC 30 SZC H3 H3 H 0 1 N N N 16.853 -8.225 -15.401 -1.651 0.786 -1.318 H3 SZC 31 SZC H4 H4 H 0 1 N N N 18.963 -11.858 -12.823 -5.199 -1.218 1.463 H4 SZC 32 SZC H5 H5 H 0 1 N N N 18.431 -7.700 -13.602 -3.971 1.581 -1.513 H5 SZC 33 SZC H6 H6 H 0 1 N N N 14.253 -13.805 -17.989 1.604 -3.860 2.332 H6 SZC 34 SZC H7 H7 H 0 1 N N N 13.187 -10.873 -20.919 4.732 -2.193 -0.023 H7 SZC 35 SZC H14 H14 H 0 1 N N N 10.716 -8.034 -15.965 4.073 4.706 1.700 H14 SZC 36 SZC H14A H14A H 0 0 N N N 9.424 -8.345 -17.172 5.509 3.652 1.826 H14A SZC 37 SZC H15 H15 H 0 1 N N N 9.495 -6.111 -17.587 4.322 2.191 3.123 H15 SZC 38 SZC H15A H15A H 0 0 N N N 11.063 -5.922 -16.731 2.886 3.245 2.997 H15A SZC 39 SZC H16 H16 H 0 1 N N N 12.281 -9.041 -17.258 3.438 3.805 -0.360 H16 SZC 40 SZC H16A H16A H 0 0 N N N 10.925 -9.636 -18.275 5.174 3.376 -0.466 H16A SZC 41 SZC H17 H17 H 0 1 N N N 10.516 -6.286 -19.609 3.001 0.700 1.908 H17 SZC 42 SZC H17A H17A H 0 0 N N N 12.004 -5.705 -18.788 1.978 2.008 1.234 H17A SZC 43 SZC H18 H18 H 0 1 N N N 11.606 -8.271 -19.976 4.784 1.140 0.346 H18 SZC 44 SZC HN21 HN21 H 0 0 N N N 15.862 -8.818 -17.194 0.318 0.027 -1.070 HN21 SZC 45 SZC HN22 HN22 H 0 0 N N N 13.508 -6.679 -18.953 2.510 1.910 -1.398 HN22 SZC 46 # 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 SZC C1 C6 DOUB Y N 1 SZC C1 C7 SING Y N 2 SZC C2 C4 DOUB Y N 3 SZC C2 C8 SING Y N 4 SZC C3 C5 SING Y N 5 SZC C3 C8 DOUB Y N 6 SZC C4 C9 SING Y N 7 SZC C5 C9 DOUB Y N 8 SZC C6 C10 SING Y N 9 SZC C7 C12 DOUB Y N 10 SZC C8 C13 SING N N 11 SZC C9 C19 SING N N 12 SZC C10 C11 DOUB Y N 13 SZC C10 N20 SING Y N 14 SZC C11 C12 SING Y N 15 SZC C11 N21 SING Y N 16 SZC C12 S28 SING N N 17 SZC C13 N20 DOUB Y N 18 SZC C13 N21 SING Y N 19 SZC C14 C15 SING N N 20 SZC C14 C16 SING N N 21 SZC C15 C17 SING N N 22 SZC C16 C18 SING N N 23 SZC C17 C18 SING N N 24 SZC C18 N22 SING N N 25 SZC C19 F25 SING N N 26 SZC C19 F26 SING N N 27 SZC C19 F27 SING N N 28 SZC N22 S28 SING N N 29 SZC O23 S28 DOUB N N 30 SZC O24 S28 DOUB N N 31 SZC C1 H1 SING N N 32 SZC C2 H2 SING N N 33 SZC C3 H3 SING N N 34 SZC C4 H4 SING N N 35 SZC C5 H5 SING N N 36 SZC C6 H6 SING N N 37 SZC C7 H7 SING N N 38 SZC C14 H14 SING N N 39 SZC C14 H14A SING N N 40 SZC C15 H15 SING N N 41 SZC C15 H15A SING N N 42 SZC C16 H16 SING N N 43 SZC C16 H16A SING N N 44 SZC C17 H17 SING N N 45 SZC C17 H17A SING N N 46 SZC C18 H18 SING N N 47 SZC N21 HN21 SING N N 48 SZC N22 HN22 SING N N 49 # 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 SZC InChI InChI 1.03 "InChI=1S/C19H18F3N3O2S/c20-19(21,22)13-10-8-12(9-11-13)18-23-15-6-3-7-16(17(15)24-18)28(26,27)25-14-4-1-2-5-14/h3,6-11,14,25H,1-2,4-5H2,(H,23,24)" SZC InChIKey InChI 1.03 BCAADIRANQOVRJ-UHFFFAOYSA-N SZC SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2" SZC SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)c2[nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2" SZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c4ccc(cc4)C(F)(F)F" SZC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c4ccc(cc4)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 SZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZC "Create component" 2015-11-26 EBI SZC "Initial release" 2016-03-02 RCSB #