data_IZ4
# 
_chem_comp.id                                    IZ4 
_chem_comp.name                                  N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C28 H29 F 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                        584.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZ4 
_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        2VEX 
_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 
IZ4 C1   C1   C 0 1 N N S 18.995 16.681 82.154 18.995 16.681 82.154 C1   IZ4 1  
IZ4 C2   C2   C 0 1 N N N 20.268 17.303 81.654 20.268 17.303 81.654 C2   IZ4 2  
IZ4 C3   C3   C 0 1 N N N 21.418 16.620 82.303 21.418 16.620 82.303 C3   IZ4 3  
IZ4 N4   N4   N 0 1 N N N 21.144 15.382 82.714 21.144 15.382 82.714 N4   IZ4 4  
IZ4 S5   S5   S 0 1 N N N 19.400 14.948 82.438 19.400 14.948 82.438 S5   IZ4 5  
IZ4 O6   O6   O 0 1 N N N 18.454 14.575 83.776 18.454 14.575 83.776 O6   IZ4 6  
IZ4 O7   O7   O 0 1 N N N 18.989 14.149 81.015 18.989 14.149 81.015 O7   IZ4 7  
IZ4 O9   O9   O 0 1 N N N 22.523 17.125 82.498 22.523 17.125 82.498 O9   IZ4 8  
IZ4 C11  C11  C 0 1 Y N N 17.765 16.856 81.300 17.765 16.856 81.300 C11  IZ4 9  
IZ4 C12  C12  C 0 1 Y N N 17.846 16.682 79.845 17.846 16.682 79.845 C12  IZ4 10 
IZ4 C13  C13  C 0 1 Y N N 16.638 16.857 79.020 16.638 16.857 79.020 C13  IZ4 11 
IZ4 C14  C14  C 0 1 Y N N 15.360 17.208 79.663 15.360 17.208 79.663 C14  IZ4 12 
IZ4 C15  C15  C 0 1 Y N N 15.290 17.379 81.111 15.290 17.379 81.111 C15  IZ4 13 
IZ4 C16  C16  C 0 1 Y N N 16.493 17.204 81.931 16.493 17.204 81.931 C16  IZ4 14 
IZ4 C21  C21  C 0 1 N N N 14.124 17.392 78.830 14.124 17.392 78.830 C21  IZ4 15 
IZ4 C22  C22  C 0 1 N N S 13.567 18.829 78.895 13.567 18.829 78.895 C22  IZ4 16 
IZ4 N45  N45  N 0 1 N N N 12.237 18.814 78.266 12.237 18.814 78.266 N45  IZ4 17 
IZ4 S1   S1   S 0 1 N N N 11.125 20.144 78.523 11.125 20.144 78.523 S1   IZ4 18 
IZ4 O1   O1   O 0 1 N N N 9.607  19.450 78.137 9.607  19.450 78.137 O1   IZ4 19 
IZ4 O2   O2   O 0 1 N N N 11.284 20.644 80.127 11.284 20.644 80.127 O2   IZ4 20 
IZ4 C23  C23  C 0 1 N N R 15.536 20.545 76.235 15.536 20.545 76.235 C23  IZ4 21 
IZ4 C4   C4   C 0 1 N N N 16.173 21.139 77.481 16.173 21.139 77.481 C4   IZ4 22 
IZ4 N11  N11  N 0 1 N N N 14.477 19.653 76.717 14.477 19.653 76.717 N11  IZ4 23 
IZ4 C25  C25  C 0 1 N N N 14.528 19.740 78.127 14.528 19.740 78.127 C25  IZ4 24 
IZ4 N13  N13  N 0 1 N N N 15.468 20.639 78.682 15.468 20.639 78.682 N13  IZ4 25 
IZ4 F1   F1   F 0 1 N N N 11.146 22.371 73.698 11.146 22.371 73.698 F1   IZ4 26 
IZ4 C24  C24  C 0 1 Y N N 11.606 22.407 75.068 11.606 22.407 75.068 C24  IZ4 27 
IZ4 C26  C26  C 0 1 Y N N 12.511 23.475 75.508 12.511 23.475 75.508 C26  IZ4 28 
IZ4 C7   C7   C 0 1 Y N N 11.175 21.377 76.007 11.175 21.377 76.007 C7   IZ4 29 
IZ4 C8   C8   C 0 1 Y N N 11.644 21.406 77.384 11.644 21.406 77.384 C8   IZ4 30 
IZ4 C9   C9   C 0 1 Y N N 12.551 22.471 77.831 12.551 22.471 77.831 C9   IZ4 31 
IZ4 C10  C10  C 0 1 Y N N 12.983 23.506 76.891 12.983 23.506 76.891 C10  IZ4 32 
IZ4 C27  C27  C 0 1 N N N 15.907 19.083 74.193 15.907 19.083 74.193 C27  IZ4 33 
IZ4 C18  C18  C 0 1 N N N 16.536 19.680 75.440 16.536 19.680 75.440 C18  IZ4 34 
IZ4 C17  C17  C 0 1 Y N N 17.729 17.667 73.016 17.729 17.667 73.016 C17  IZ4 35 
IZ4 C19  C19  C 0 1 Y N N 16.450 17.737 73.739 16.450 17.737 73.739 C19  IZ4 36 
IZ4 C20  C20  C 0 1 Y N N 15.686 16.506 74.006 15.686 16.506 74.006 C20  IZ4 37 
IZ4 C28  C28  C 0 1 Y N N 16.201 15.211 73.546 16.201 15.211 73.546 C28  IZ4 38 
IZ4 C5   C5   C 0 1 Y N N 17.480 15.147 72.819 17.480 15.147 72.819 C5   IZ4 39 
IZ4 C6   C6   C 0 1 Y N N 18.242 16.372 72.556 18.242 16.372 72.556 C6   IZ4 40 
IZ4 H1   H1   H 0 1 N N N 18.680 17.211 83.065 18.680 17.211 83.065 H1   IZ4 41 
IZ4 H2C1 1H2C H 0 0 N N N 20.335 17.187 80.562 20.335 17.187 80.562 H2C1 IZ4 42 
IZ4 H2C2 2H2C H 0 0 N N N 20.282 18.375 81.898 20.282 18.375 81.898 H2C2 IZ4 43 
IZ4 H4   H4   H 0 1 N N N 21.816 14.766 83.125 21.816 14.766 83.125 H4   IZ4 44 
IZ4 H12  H12  H 0 1 N N N 18.787 16.427 79.381 18.787 16.427 79.381 H12  IZ4 45 
IZ4 H16  H16  H 0 1 N N N 16.439 17.332 83.002 16.439 17.332 83.002 H16  IZ4 46 
IZ4 H13  H13  H 0 1 N N N 16.689 16.729 77.949 16.689 16.729 77.949 H13  IZ4 47 
IZ4 H15  H15  H 0 1 N N N 14.351 17.635 81.579 14.351 17.635 81.579 H15  IZ4 48 
IZ4 H211 1H21 H 0 0 N N N 14.374 17.164 77.783 14.374 17.164 77.783 H211 IZ4 49 
IZ4 H212 2H21 H 0 0 N N N 13.351 16.717 79.227 13.351 16.717 79.228 H212 IZ4 50 
IZ4 H22  H22  H 0 1 N N N 13.477 19.197 79.928 13.477 19.198 79.927 H22  IZ4 51 
IZ4 H45  H45  H 0 1 N N N 12.398 18.775 77.280 12.398 18.775 77.280 H45  IZ4 52 
IZ4 H23  H23  H 0 1 N N N 15.178 21.352 75.579 15.178 21.352 75.579 H23  IZ4 53 
IZ4 H4C1 1H4C H 0 0 N N N 17.232 20.844 77.528 17.232 20.844 77.528 H4C1 IZ4 54 
IZ4 H4C2 2H4C H 0 0 N N N 16.099 22.236 77.443 16.099 22.236 77.443 H4C2 IZ4 55 
IZ4 H181 1H18 H 0 0 N N N 17.384 20.312 75.138 17.384 20.312 75.138 H181 IZ4 56 
IZ4 H182 2H18 H 0 0 N N N 16.861 18.852 76.088 16.861 18.852 76.088 H182 IZ4 57 
IZ4 HA   HA   H 0 1 N N N 15.618 20.876 79.642 15.618 20.876 79.642 HA   IZ4 58 
IZ4 H26  H26  H 0 1 N N N 12.828 24.237 74.811 12.828 24.237 74.811 H26  IZ4 59 
IZ4 H7   H7   H 0 1 N N N 10.508 20.593 75.680 10.508 20.593 75.680 H7   IZ4 60 
IZ4 H10  H10  H 0 1 N N N 13.649 24.291 77.218 13.649 24.291 77.218 H10  IZ4 61 
IZ4 H9   H9   H 0 1 N N N 12.899 22.490 78.853 12.899 22.490 78.853 H9   IZ4 62 
IZ4 H271 1H27 H 0 0 N N N 14.835 18.948 74.402 14.835 18.948 74.402 H271 IZ4 63 
IZ4 H272 2H27 H 0 0 N N N 16.139 19.786 73.379 16.139 19.786 73.379 H272 IZ4 64 
IZ4 H17  H17  H 0 1 N N N 18.291 18.569 72.824 18.291 18.569 72.824 H17  IZ4 65 
IZ4 H6   H6   H 0 1 N N N 19.180 16.321 72.024 19.180 16.321 72.024 H6   IZ4 66 
IZ4 H20  H20  H 0 1 N N N 14.748 16.556 74.539 14.748 16.556 74.539 H20  IZ4 67 
IZ4 H28  H28  H 0 1 N N N 15.643 14.307 73.740 15.643 14.307 73.740 H28  IZ4 68 
IZ4 H5   H5   H 0 1 N N N 17.858 14.194 72.478 17.858 14.194 72.478 H5   IZ4 69 
# 
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 
IZ4 C1  C2   SING N N 1  
IZ4 C1  S5   SING N N 2  
IZ4 C1  C11  SING N N 3  
IZ4 C2  C3   SING N N 4  
IZ4 C3  N4   SING N N 5  
IZ4 C3  O9   DOUB N N 6  
IZ4 N4  S5   SING N N 7  
IZ4 S5  O6   DOUB N N 8  
IZ4 S5  O7   DOUB N N 9  
IZ4 C11 C12  SING N N 10 
IZ4 C11 C16  DOUB N N 11 
IZ4 C12 C13  DOUB N N 12 
IZ4 C13 C14  SING N N 13 
IZ4 C14 C15  DOUB Y N 14 
IZ4 C14 C21  SING Y N 15 
IZ4 C15 C16  SING Y N 16 
IZ4 C21 C22  SING N N 17 
IZ4 C22 N45  SING Y N 18 
IZ4 C22 C25  SING N N 19 
IZ4 N45 S1   SING Y N 20 
IZ4 S1  O1   DOUB N N 21 
IZ4 S1  O2   DOUB Y N 22 
IZ4 S1  C8   SING N N 23 
IZ4 C23 C4   SING N N 24 
IZ4 C23 N11  SING N N 25 
IZ4 C23 C18  SING N N 26 
IZ4 C4  N13  SING N N 27 
IZ4 N11 C25  DOUB N N 28 
IZ4 C25 N13  SING N N 29 
IZ4 F1  C24  SING N N 30 
IZ4 C24 C26  SING N N 31 
IZ4 C24 C7   DOUB N N 32 
IZ4 C26 C10  DOUB N N 33 
IZ4 C7  C8   SING N N 34 
IZ4 C8  C9   DOUB N N 35 
IZ4 C9  C10  SING N N 36 
IZ4 C27 C18  SING N N 37 
IZ4 C27 C19  SING N N 38 
IZ4 C17 C19  SING N N 39 
IZ4 C17 C6   DOUB N N 40 
IZ4 C19 C20  DOUB N N 41 
IZ4 C20 C28  SING N N 42 
IZ4 C28 C5   DOUB N N 43 
IZ4 C5  C6   SING N N 44 
IZ4 C1  H1   SING N N 45 
IZ4 C2  H2C1 SING N N 46 
IZ4 C2  H2C2 SING Y N 47 
IZ4 N4  H4   SING Y N 48 
IZ4 C12 H12  SING Y N 49 
IZ4 C16 H16  SING N N 50 
IZ4 C13 H13  SING Y N 51 
IZ4 C15 H15  SING N N 52 
IZ4 C21 H211 SING Y N 53 
IZ4 C21 H212 SING Y N 54 
IZ4 C22 H22  SING N N 55 
IZ4 N45 H45  SING N N 56 
IZ4 C23 H23  SING N N 57 
IZ4 C4  H4C1 SING N N 58 
IZ4 C4  H4C2 SING N N 59 
IZ4 C18 H181 SING N N 60 
IZ4 C18 H182 SING N N 61 
IZ4 N13 HA   SING N N 62 
IZ4 C26 H26  SING Y N 63 
IZ4 C7  H7   SING Y N 64 
IZ4 C10 H10  SING N N 65 
IZ4 C9  H9   SING Y N 66 
IZ4 C27 H271 SING Y N 67 
IZ4 C27 H272 SING N N 68 
IZ4 C17 H17  SING Y N 69 
IZ4 C6  H6   SING N N 70 
IZ4 C20 H20  SING Y N 71 
IZ4 C28 H28  SING N N 72 
IZ4 C5  H5   SING N N 73 
# 
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 
IZ4 SMILES           ACDLabs              10.04 O=C5NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc2)CN3)NS(=O)(=O)c4cccc(F)c4)C5 
IZ4 InChI            InChI                1.02b 
InChI=1/C28H29FN4O5S2/c29-22-7-4-8-24(16-22)39(35,36)32-25(28-30-18-23(31-28)14-11-19-5-2-1-3-6-19)15-20-9-12-21(13-10-20)26-17-27(34)33-40(26,37)38/h1-10,12-13,16,23,25-26,32H,11,14-15,17-18H2,(H,30,31)(H,33,34)/t23-,25+,26+/m1/s1/f/h30,33H 
IZ4 InChIKey         InChI                1.02b LEUYMQLWZMGUTG-GSXLVJJLDA 
IZ4 SMILES_CANONICAL CACTVS               3.341 Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4 
IZ4 SMILES           CACTVS               3.341 Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4 
IZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F 
IZ4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)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 
IZ4 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide 
IZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-fluoro-N-[(1S)-1-[(4R)-4-phenethyl-4,5-dihydro-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide          
# 
