data_IZ2 # _chem_comp.id IZ2 _chem_comp.name "N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C28 H25 F3 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 618.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZ2 _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 2VEV _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 IZ2 C1 C1 C 0 1 N N S 19.186 16.655 82.344 19.186 16.655 82.344 C1 IZ2 1 IZ2 C2 C2 C 0 1 N N N 20.497 17.157 81.838 20.497 17.157 81.838 C2 IZ2 2 IZ2 C3 C3 C 0 1 N N N 21.582 16.444 82.562 21.582 16.444 82.562 C3 IZ2 3 IZ2 N4 N4 N 0 1 N N N 21.225 15.255 83.064 21.225 15.255 83.064 N4 IZ2 4 IZ2 S5 S5 S 0 1 N N N 19.538 14.924 82.629 19.538 14.924 82.629 S5 IZ2 5 IZ2 O6 O6 O 0 1 N N N 18.563 14.407 83.840 18.563 14.407 83.840 O6 IZ2 6 IZ2 O7 O7 O 0 1 N N N 19.315 14.085 81.256 19.315 14.085 81.256 O7 IZ2 7 IZ2 O9 O9 O 0 1 N N N 22.703 16.868 82.733 22.703 16.868 82.733 O9 IZ2 8 IZ2 C11 C11 C 0 1 Y N N 17.962 16.844 81.463 17.962 16.844 81.463 C11 IZ2 9 IZ2 C12 C12 C 0 1 Y N N 18.085 16.776 80.004 18.085 16.776 80.004 C12 IZ2 10 IZ2 C13 C13 C 0 1 Y N N 16.910 16.976 79.169 16.910 16.976 79.169 C13 IZ2 11 IZ2 C14 C14 C 0 1 Y N N 15.604 17.244 79.792 15.604 17.244 79.792 C14 IZ2 12 IZ2 C15 C15 C 0 1 Y N N 15.483 17.308 81.246 15.483 17.308 81.246 C15 IZ2 13 IZ2 C16 C16 C 0 1 Y N N 16.654 17.109 82.082 16.654 17.109 82.082 C16 IZ2 14 IZ2 C21 C21 C 0 1 N N N 14.385 17.448 78.928 14.385 17.448 78.928 C21 IZ2 15 IZ2 C22 C22 C 0 1 N N S 13.702 18.798 79.163 13.702 18.798 79.163 C22 IZ2 16 IZ2 N45 N45 N 0 1 N N N 12.434 18.790 78.410 12.434 18.790 78.410 N45 IZ2 17 IZ2 S1 S1 S 0 1 N N N 11.317 20.077 78.767 11.317 20.077 78.767 S1 IZ2 18 IZ2 C23 C23 C 0 1 Y N N 16.051 21.548 78.303 16.051 21.548 78.303 C23 IZ2 19 IZ2 C4 C4 C 0 1 Y N N 15.781 20.978 76.995 15.781 20.978 76.995 C4 IZ2 20 IZ2 N11 N11 N 0 1 Y N N 15.339 20.911 79.343 15.339 20.911 79.343 N11 IZ2 21 IZ2 C25 C25 C 0 1 Y N N 14.619 19.915 78.653 14.619 19.915 78.653 C25 IZ2 22 IZ2 N13 N13 N 0 1 Y N N 14.862 19.944 77.266 14.862 19.944 77.266 N13 IZ2 23 IZ2 C5 C5 C 0 1 N N N 17.002 22.698 78.582 17.002 22.698 78.582 C5 IZ2 24 IZ2 C17 C17 C 0 1 Y N N 20.326 23.093 75.636 20.326 23.093 75.636 C17 IZ2 25 IZ2 C18 C18 C 0 1 Y N N 19.329 24.166 75.768 19.329 24.166 75.768 C18 IZ2 26 IZ2 C19 C19 C 0 1 Y N N 18.230 24.032 76.731 18.230 24.032 76.731 C19 IZ2 27 IZ2 C20 C20 C 0 1 Y N N 18.127 22.825 77.564 18.127 22.825 77.564 C20 IZ2 28 IZ2 C27 C27 C 0 1 Y N N 19.127 21.748 77.429 19.127 21.748 77.429 C27 IZ2 29 IZ2 C6 C6 C 0 1 Y N N 20.223 21.884 76.467 20.223 21.884 76.467 C6 IZ2 30 IZ2 O1 O1 O 0 1 N N N 9.706 19.533 78.775 9.706 19.533 78.775 O1 IZ2 31 IZ2 O2 O2 O 0 1 N N N 11.851 20.948 80.138 11.851 20.948 80.138 O2 IZ2 32 IZ2 C24 C24 C 0 1 Y N N 12.702 23.421 76.643 12.702 23.421 76.643 C24 IZ2 33 IZ2 C26 C26 C 0 1 Y N N 12.261 23.112 75.280 12.261 23.112 75.280 C26 IZ2 34 IZ2 C7 C7 C 0 1 Y N N 12.403 22.492 77.735 12.403 22.492 77.735 C7 IZ2 35 IZ2 C8 C8 C 0 1 Y N N 11.664 21.251 77.463 11.664 21.251 77.463 C8 IZ2 36 IZ2 C9 C9 C 0 1 Y N N 11.221 20.942 76.103 11.221 20.942 76.103 C9 IZ2 37 IZ2 C10 C10 C 0 1 Y N N 11.517 21.869 75.011 11.517 21.869 75.011 C10 IZ2 38 IZ2 C29 C29 C 0 1 N N N 11.056 21.543 73.667 11.056 21.543 73.667 C29 IZ2 39 IZ2 F4 F4 F 0 1 N N N 12.257 21.386 72.834 12.257 21.386 72.834 F4 IZ2 40 IZ2 F6 F6 F 0 1 N N N 10.187 22.616 73.144 10.187 22.616 73.144 F6 IZ2 41 IZ2 F5 F5 F 0 1 N N N 10.181 20.340 73.474 10.181 20.340 73.474 F5 IZ2 42 IZ2 H1 H1 H 0 1 N N N 18.874 17.240 83.221 18.874 17.240 83.221 H1 IZ2 43 IZ2 H2C1 1H2C H 0 0 N N N 20.579 16.964 80.758 20.579 16.964 80.758 H2C1 IZ2 44 IZ2 H2C2 2H2C H 0 0 N N N 20.578 18.241 82.008 20.578 18.241 82.008 H2C2 IZ2 45 IZ2 H4 H4 H 0 1 N N N 21.815 14.650 83.599 21.815 14.650 83.599 H4 IZ2 46 IZ2 H12 H12 H 0 1 N N N 19.045 16.578 79.550 19.045 16.578 79.550 H12 IZ2 47 IZ2 H16 H16 H 0 1 N N N 16.565 17.156 83.157 16.565 17.156 83.157 H16 IZ2 48 IZ2 H13 H13 H 0 1 N N N 16.996 16.928 78.094 16.996 16.928 78.093 H13 IZ2 49 IZ2 H15 H15 H 0 1 N N N 14.523 17.503 81.700 14.523 17.503 81.700 H15 IZ2 50 IZ2 H211 1H21 H 0 0 N N N 14.696 17.398 77.874 14.696 17.398 77.874 H211 IZ2 51 IZ2 H212 2H21 H 0 0 N N N 13.661 16.662 79.188 13.661 16.662 79.188 H212 IZ2 52 IZ2 H22 H22 H 0 1 N N N 13.504 18.968 80.232 13.504 18.968 80.232 H22 IZ2 53 IZ2 H45 H45 H 0 1 N N N 12.665 18.858 77.439 12.665 18.858 77.439 H45 IZ2 54 IZ2 HA HA H 0 1 N N N 16.188 21.276 76.040 16.188 21.276 76.040 HA IZ2 55 IZ2 H5C1 1H5C H 0 0 N N N 16.421 23.632 78.567 16.421 23.632 78.567 H5C1 IZ2 56 IZ2 H5C2 2H5C H 0 0 N N N 17.470 22.501 79.558 17.470 22.501 79.558 H5C2 IZ2 57 IZ2 HB HB H 0 1 N N N 14.452 19.334 76.588 14.452 19.334 76.588 HB IZ2 58 IZ2 H17 H17 H 0 1 N N N 21.135 23.193 74.928 21.135 23.193 74.928 H17 IZ2 59 IZ2 H18 H18 H 0 1 N N N 19.406 25.053 75.156 19.406 25.053 75.156 H18 IZ2 60 IZ2 H6 H6 H 0 1 N N N 20.955 21.097 76.368 20.955 21.097 76.368 H6 IZ2 61 IZ2 H19 H19 H 0 1 N N N 17.497 24.820 76.828 17.497 24.819 76.828 H19 IZ2 62 IZ2 H27 H27 H 0 1 N N N 19.051 20.860 78.039 19.051 20.860 78.039 H27 IZ2 63 IZ2 H24 H24 H 0 1 N N N 13.247 24.332 76.842 13.247 24.332 76.842 H24 IZ2 64 IZ2 H26 H26 H 0 1 N N N 12.481 23.795 74.473 12.481 23.795 74.473 H26 IZ2 65 IZ2 H7 H7 H 0 1 N N N 12.726 22.719 78.740 12.726 22.719 78.740 H7 IZ2 66 IZ2 H9 H9 H 0 1 N N N 10.676 20.031 75.906 10.676 20.031 75.906 H9 IZ2 67 # 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 IZ2 C1 C2 SING N N 1 IZ2 C1 S5 SING N N 2 IZ2 C1 C11 SING N N 3 IZ2 C2 C3 SING N N 4 IZ2 C3 N4 SING N N 5 IZ2 C3 O9 DOUB N N 6 IZ2 N4 S5 SING N N 7 IZ2 S5 O6 DOUB N N 8 IZ2 S5 O7 DOUB N N 9 IZ2 C11 C12 SING Y N 10 IZ2 C11 C16 DOUB Y N 11 IZ2 C12 C13 DOUB Y N 12 IZ2 C13 C14 SING Y N 13 IZ2 C14 C15 DOUB Y N 14 IZ2 C14 C21 SING N N 15 IZ2 C15 C16 SING Y N 16 IZ2 C21 C22 SING N N 17 IZ2 C22 N45 SING N N 18 IZ2 C22 C25 SING N N 19 IZ2 N45 S1 SING N N 20 IZ2 S1 O1 DOUB N N 21 IZ2 S1 O2 DOUB N N 22 IZ2 S1 C8 SING N N 23 IZ2 C23 C4 DOUB Y N 24 IZ2 C23 N11 SING Y N 25 IZ2 C23 C5 SING N N 26 IZ2 C4 N13 SING Y N 27 IZ2 N11 C25 DOUB Y N 28 IZ2 C25 N13 SING Y N 29 IZ2 C5 C20 SING N N 30 IZ2 C17 C18 SING Y N 31 IZ2 C17 C6 DOUB Y N 32 IZ2 C18 C19 DOUB Y N 33 IZ2 C19 C20 SING Y N 34 IZ2 C20 C27 DOUB Y N 35 IZ2 C27 C6 SING Y N 36 IZ2 C24 C26 SING Y N 37 IZ2 C24 C7 DOUB Y N 38 IZ2 C26 C10 DOUB Y N 39 IZ2 C7 C8 SING Y N 40 IZ2 C8 C9 DOUB Y N 41 IZ2 C9 C10 SING Y N 42 IZ2 C10 C29 SING N N 43 IZ2 C29 F4 SING N N 44 IZ2 C29 F6 SING N N 45 IZ2 C29 F5 SING N N 46 IZ2 C1 H1 SING N N 47 IZ2 C2 H2C1 SING N N 48 IZ2 C2 H2C2 SING N N 49 IZ2 N4 H4 SING N N 50 IZ2 C12 H12 SING N N 51 IZ2 C16 H16 SING N N 52 IZ2 C13 H13 SING N N 53 IZ2 C15 H15 SING N N 54 IZ2 C21 H211 SING N N 55 IZ2 C21 H212 SING N N 56 IZ2 C22 H22 SING N N 57 IZ2 N45 H45 SING N N 58 IZ2 C4 HA SING N N 59 IZ2 C5 H5C1 SING N N 60 IZ2 C5 H5C2 SING N N 61 IZ2 N13 HB SING N N 62 IZ2 C17 H17 SING N N 63 IZ2 C18 H18 SING N N 64 IZ2 C6 H6 SING N N 65 IZ2 C19 H19 SING N N 66 IZ2 C27 H27 SING N N 67 IZ2 C24 H24 SING N N 68 IZ2 C26 H26 SING N N 69 IZ2 C7 H7 SING N N 70 IZ2 C9 H9 SING N N 71 # 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 IZ2 SMILES ACDLabs 10.04 "O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5" IZ2 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4" IZ2 SMILES CACTVS 3.341 "FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4" IZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F" IZ2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F" IZ2 InChI InChI 1.03 "InChI=1S/C28H25F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,17,24-25,34H,13-14,16H2,(H,32,33)(H,35,36)/t24-,25-/m0/s1" IZ2 InChIKey InChI 1.03 UMIIBUJRMKQTQV-DQEYMECFSA-N # 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 IZ2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide" IZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S)-1-[4-(phenylmethyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-(trifluoromethyl)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 IZ2 "Create component" 2007-10-27 EBI IZ2 "Modify aromatic_flag" 2011-06-04 RCSB IZ2 "Modify descriptor" 2011-06-04 RCSB #