data_IZ1
# 
_chem_comp.id                                    IZ1 
_chem_comp.name                                  N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C27 H23 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                        604.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZ1 
_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        2VEU 
_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 
IZ1 C1   C1   C 0 1 N N S 19.607 16.560 82.417 19.607 16.560 82.417 C1   IZ1 1  
IZ1 C2   C2   C 0 1 N N N 20.899 17.163 81.925 20.899 17.163 81.925 C2   IZ1 2  
IZ1 C3   C3   C 0 1 N N N 22.052 16.356 82.413 22.052 16.356 82.413 C3   IZ1 3  
IZ1 N4   N4   N 0 1 N N N 21.744 15.113 82.806 21.744 15.113 82.806 N4   IZ1 4  
IZ1 S5   S5   S 0 1 N N N 19.947 14.803 82.619 19.947 14.803 82.619 S5   IZ1 5  
IZ1 O6   O6   O 0 1 N N N 19.248 14.287 84.043 19.248 14.287 84.043 O6   IZ1 6  
IZ1 O7   O7   O 0 1 N N N 19.522 13.849 81.269 19.522 13.849 81.269 O7   IZ1 7  
IZ1 O9   O9   O 0 1 N N N 23.208 16.765 82.443 23.208 16.765 82.443 O9   IZ1 8  
IZ1 C11  C11  C 0 1 Y N N 18.430 16.813 81.495 18.430 16.813 81.495 C11  IZ1 9  
IZ1 C12  C12  C 0 1 Y N N 18.625 16.822 80.036 18.625 16.822 80.036 C12  IZ1 10 
IZ1 C13  C13  C 0 1 Y N N 17.492 17.097 79.149 17.492 17.097 79.149 C13  IZ1 11 
IZ1 C14  C14  C 0 1 Y N N 16.165 17.359 79.720 16.165 17.359 79.720 C14  IZ1 12 
IZ1 C15  C15  C 0 1 Y N N 15.969 17.347 81.180 15.969 17.347 81.180 C15  IZ1 13 
IZ1 C16  C16  C 0 1 Y N N 17.099 17.074 82.061 17.099 17.074 82.061 C16  IZ1 14 
IZ1 C21  C21  C 0 1 N N N 15.002 17.626 78.816 15.002 17.626 78.816 C21  IZ1 15 
IZ1 C23  C23  C 0 1 Y N N 16.596 21.922 78.544 16.596 21.922 78.544 C23  IZ1 16 
IZ1 C4   C4   C 0 1 Y N N 16.242 21.552 77.185 16.242 21.552 77.185 C4   IZ1 17 
IZ1 N11  N11  N 0 1 Y N N 15.936 21.013 79.401 15.936 21.013 79.401 N11  IZ1 18 
IZ1 C25  C25  C 0 1 Y N N 15.206 20.120 78.592 15.206 20.120 78.592 C25  IZ1 19 
IZ1 N13  N13  N 0 1 Y N N 15.384 20.431 77.224 15.384 20.431 77.224 N13  IZ1 20 
IZ1 C17  C17  C 0 1 Y N N 19.200 25.196 79.977 19.200 25.196 79.977 C17  IZ1 21 
IZ1 C19  C19  C 0 1 Y N N 18.497 24.320 80.939 18.497 24.320 80.939 C19  IZ1 22 
IZ1 C20  C20  C 0 1 Y N N 17.632 23.230 80.448 17.632 23.230 80.448 C20  IZ1 23 
IZ1 C27  C27  C 0 1 Y N N 17.466 23.014 78.994 17.466 23.014 78.994 C27  IZ1 24 
IZ1 C5   C5   C 0 1 Y N N 18.168 23.893 78.034 18.168 23.893 78.034 C5   IZ1 25 
IZ1 C6   C6   C 0 1 Y N N 19.034 24.981 78.527 19.034 24.981 78.527 C6   IZ1 26 
IZ1 C22  C22  C 0 1 N N S 14.329 18.965 79.093 14.329 18.965 79.093 C22  IZ1 27 
IZ1 N45  N45  N 0 1 N N N 13.052 18.948 78.383 13.052 18.948 78.383 N45  IZ1 28 
IZ1 S1   S1   S 0 1 N N N 11.856 20.103 78.739 11.856 20.103 78.739 S1   IZ1 29 
IZ1 O1   O1   O 0 1 N N N 10.486 19.132 78.271 10.486 19.132 78.271 O1   IZ1 30 
IZ1 O2   O2   O 0 1 N N N 11.818 20.481 80.418 11.818 20.481 80.418 O2   IZ1 31 
IZ1 C18  C18  C 0 1 N N N 11.522 21.698 73.748 11.522 21.698 73.748 C18  IZ1 32 
IZ1 C24  C24  C 0 1 Y N N 11.955 22.018 75.114 11.955 22.018 75.114 C24  IZ1 33 
IZ1 C26  C26  C 0 1 Y N N 12.712 23.252 75.375 12.712 23.252 75.375 C26  IZ1 34 
IZ1 C7   C7   C 0 1 Y N N 11.629 21.112 76.215 11.629 21.112 76.215 C7   IZ1 35 
IZ1 C8   C8   C 0 1 Y N N 12.058 21.437 77.576 12.058 21.437 77.576 C8   IZ1 36 
IZ1 C9   C9   C 0 1 Y N N 12.810 22.666 77.841 12.810 22.666 77.841 C9   IZ1 37 
IZ1 C10  C10  C 0 1 Y N N 13.138 23.573 76.739 13.138 23.573 76.739 C10  IZ1 38 
IZ1 F3   F3   F 0 1 N N N 10.738 20.439 73.562 10.738 20.439 73.562 F3   IZ1 39 
IZ1 F1   F1   F 0 1 N N N 12.700 21.564 72.828 12.700 21.564 72.828 F1   IZ1 40 
IZ1 F2   F2   F 0 1 N N N 10.563 22.733 73.210 10.563 22.733 73.210 F2   IZ1 41 
IZ1 H1   H1   H 0 1 N N N 19.298 17.030 83.362 19.298 17.030 83.362 H1   IZ1 42 
IZ1 H2C1 1H2C H 0 0 N N N 20.901 17.173 80.825 20.901 17.173 80.825 H2C1 IZ1 43 
IZ1 H2C2 2H2C H 0 0 N N N 20.988 18.191 82.307 20.988 18.191 82.307 H2C2 IZ1 44 
IZ1 H4   H4   H 0 1 N N N 22.403 14.446 83.153 22.403 14.446 83.153 H4   IZ1 45 
IZ1 H12  H12  H 0 1 N N N 19.602 16.626 79.620 19.602 16.626 79.620 H12  IZ1 46 
IZ1 H16  H16  H 0 1 N N N 16.957 17.064 83.132 16.957 17.064 83.132 H16  IZ1 47 
IZ1 H13  H13  H 0 1 N N N 17.632 17.107 78.078 17.632 17.107 78.078 H13  IZ1 48 
IZ1 H15  H15  H 0 1 N N N 14.992 17.540 81.597 14.991 17.540 81.597 H15  IZ1 49 
IZ1 H211 1H21 H 0 0 N N N 15.365 17.630 77.778 15.365 17.629 77.778 H211 IZ1 50 
IZ1 H212 2H21 H 0 0 N N N 14.256 16.837 78.994 14.256 16.837 78.994 H212 IZ1 51 
IZ1 H22  H22  H 0 1 N N N 14.178 19.114 80.172 14.178 19.114 80.172 H22  IZ1 52 
IZ1 HA   HA   H 0 1 N N N 16.580 22.053 76.290 16.580 22.053 76.290 HA   IZ1 53 
IZ1 HB   HB   H 0 1 N N N 14.983 19.954 76.442 14.983 19.954 76.442 HB   IZ1 54 
IZ1 H17  H17  H 0 1 N N N 19.835 25.993 80.336 19.835 25.993 80.336 H17  IZ1 55 
IZ1 H19  H19  H 0 1 N N N 18.617 24.478 82.001 18.617 24.478 82.001 H19  IZ1 56 
IZ1 H6   H6   H 0 1 N N N 19.547 25.621 77.825 19.547 25.621 77.825 H6   IZ1 57 
IZ1 H20  H20  H 0 1 N N N 17.120 22.589 81.151 17.120 22.590 81.151 H20  IZ1 58 
IZ1 H5   H5   H 0 1 N N N 18.047 23.738 76.972 18.047 23.739 76.972 H5   IZ1 59 
IZ1 H45  H45  H 0 1 N N N 13.273 19.069 77.415 13.273 19.069 77.415 H45  IZ1 60 
IZ1 H26  H26  H 0 1 N N N 12.953 23.920 74.562 12.953 23.920 74.562 H26  IZ1 61 
IZ1 H7   H7   H 0 1 N N N 11.073 20.206 76.024 11.073 20.206 76.024 H7   IZ1 62 
IZ1 H10  H10  H 0 1 N N N 13.694 24.479 76.932 13.694 24.479 76.932 H10  IZ1 63 
IZ1 H9   H9   H 0 1 N N N 13.122 22.903 78.847 13.122 22.903 78.848 H9   IZ1 64 
# 
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 
IZ1 C1  C2   SING N N 1  
IZ1 C1  S5   SING N N 2  
IZ1 C1  C11  SING N N 3  
IZ1 C2  C3   SING N N 4  
IZ1 C3  N4   SING N N 5  
IZ1 C3  O9   DOUB N N 6  
IZ1 N4  S5   SING N N 7  
IZ1 S5  O6   DOUB N N 8  
IZ1 S5  O7   DOUB N N 9  
IZ1 C11 C12  SING N N 10 
IZ1 C11 C16  DOUB N N 11 
IZ1 C12 C13  DOUB N N 12 
IZ1 C13 C14  SING N N 13 
IZ1 C14 C15  DOUB Y N 14 
IZ1 C14 C21  SING Y N 15 
IZ1 C15 C16  SING Y N 16 
IZ1 C21 C22  SING N N 17 
IZ1 C23 C4   DOUB Y N 18 
IZ1 C23 N11  SING N N 19 
IZ1 C23 C27  SING Y N 20 
IZ1 C4  N13  SING N N 21 
IZ1 N11 C25  DOUB Y N 22 
IZ1 C25 N13  SING N N 23 
IZ1 C25 C22  SING N N 24 
IZ1 C17 C19  SING N N 25 
IZ1 C17 C6   DOUB N N 26 
IZ1 C19 C20  DOUB N N 27 
IZ1 C20 C27  SING Y N 28 
IZ1 C27 C5   DOUB Y N 29 
IZ1 C5  C6   SING N N 30 
IZ1 C22 N45  SING Y N 31 
IZ1 N45 S1   SING N N 32 
IZ1 S1  O1   DOUB Y N 33 
IZ1 S1  O2   DOUB Y N 34 
IZ1 S1  C8   SING N N 35 
IZ1 C18 C24  SING N N 36 
IZ1 C18 F3   SING Y N 37 
IZ1 C18 F1   SING Y N 38 
IZ1 C18 F2   SING N N 39 
IZ1 C24 C26  SING Y N 40 
IZ1 C24 C7   DOUB N N 41 
IZ1 C26 C10  DOUB Y N 42 
IZ1 C7  C8   SING N N 43 
IZ1 C8  C9   DOUB Y N 44 
IZ1 C9  C10  SING Y N 45 
IZ1 C1  H1   SING N N 46 
IZ1 C2  H2C1 SING N N 47 
IZ1 C2  H2C2 SING N N 48 
IZ1 N4  H4   SING N N 49 
IZ1 C12 H12  SING N N 50 
IZ1 C16 H16  SING N N 51 
IZ1 C13 H13  SING N N 52 
IZ1 C15 H15  SING N N 53 
IZ1 C21 H211 SING N N 54 
IZ1 C21 H212 SING N N 55 
IZ1 C22 H22  SING N N 56 
IZ1 C4  HA   SING N N 57 
IZ1 N13 HB   SING N N 58 
IZ1 C17 H17  SING Y N 59 
IZ1 C19 H19  SING Y N 60 
IZ1 C6  H6   SING Y N 61 
IZ1 C20 H20  SING N N 62 
IZ1 C5  H5   SING Y N 63 
IZ1 N45 H45  SING N N 64 
IZ1 C26 H26  SING Y N 65 
IZ1 C7  H7   SING Y N 66 
IZ1 C10 H10  SING N N 67 
IZ1 C9  H9   SING N N 68 
# 
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 
IZ1 SMILES           ACDLabs              10.04 O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2)cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5 
IZ1 InChI            InChI                1.02b 
InChI=1/C27H23F3N4O5S2/c28-27(29,30)20-7-4-8-21(14-20)40(36,37)33-22(26-31-16-23(32-26)18-5-2-1-3-6-18)13-17-9-11-19(12-10-17)24-15-25(35)34-41(24,38)39/h1-12,14,16,22,24,33H,13,15H2,(H,31,32)(H,34,35)/t22-,24-/m0/s1/f/h31,34H 
IZ1 InChIKey         InChI                1.02b WAMRMRXFJBBXMX-PWUZYJRYDD 
IZ1 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(n4)c5ccccc5 
IZ1 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(n4)c5ccccc5 
IZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F 
IZ1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c[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 
IZ1 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide 
IZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide    
# 
