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                    2008-10-14 
_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 N N 10 
IZ2 C11 C16  DOUB N N 11 
IZ2 C12 C13  DOUB N N 12 
IZ2 C13 C14  SING N N 13 
IZ2 C14 C15  DOUB Y N 14 
IZ2 C14 C21  SING Y N 15 
IZ2 C15 C16  SING Y N 16 
IZ2 C21 C22  SING N N 17 
IZ2 C22 N45  SING Y N 18 
IZ2 C22 C25  SING N N 19 
IZ2 N45 S1   SING Y N 20 
IZ2 S1  O1   DOUB N N 21 
IZ2 S1  O2   DOUB Y N 22 
IZ2 S1  C8   SING N N 23 
IZ2 C23 C4   DOUB N N 24 
IZ2 C23 N11  SING N N 25 
IZ2 C23 C5   SING N N 26 
IZ2 C4  N13  SING N N 27 
IZ2 N11 C25  DOUB N N 28 
IZ2 C25 N13  SING N N 29 
IZ2 C5  C20  SING N N 30 
IZ2 C17 C18  SING N N 31 
IZ2 C17 C6   DOUB N N 32 
IZ2 C18 C19  DOUB N N 33 
IZ2 C19 C20  SING N N 34 
IZ2 C20 C27  DOUB N N 35 
IZ2 C27 C6   SING Y N 36 
IZ2 C24 C26  SING Y N 37 
IZ2 C24 C7   DOUB N N 38 
IZ2 C26 C10  DOUB Y N 39 
IZ2 C7  C8   SING N 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 Y N 47 
IZ2 C2  H2C1 SING Y N 48 
IZ2 C2  H2C2 SING N N 49 
IZ2 N4  H4   SING Y N 50 
IZ2 C12 H12  SING N N 51 
IZ2 C16 H16  SING Y N 52 
IZ2 C13 H13  SING N N 53 
IZ2 C15 H15  SING Y N 54 
IZ2 C21 H211 SING Y N 55 
IZ2 C21 H212 SING N N 56 
IZ2 C22 H22  SING N N 57 
IZ2 N45 H45  SING Y N 58 
IZ2 C4  HA   SING Y N 59 
IZ2 C5  H5C1 SING N N 60 
IZ2 C5  H5C2 SING Y N 61 
IZ2 N13 HB   SING N N 62 
IZ2 C17 H17  SING Y N 63 
IZ2 C18 H18  SING N N 64 
IZ2 C6  H6   SING Y N 65 
IZ2 C19 H19  SING Y 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 InChI            InChI                1.02b 
InChI=1/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/f/h32,35H 
IZ2 InChIKey         InChI                1.02b UMIIBUJRMKQTQV-OAGBISGNDX 
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 
# 
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 
# 
