data_IZ5
# 
_chem_comp.id                                    IZ5 
_chem_comp.name                                  N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C29 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                        596.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZ5 
_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        2VEY 
_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 
IZ5 C1   C1   C 0 1 N N S 19.235 16.550 81.916 19.235 16.550 81.916 C1   IZ5 1  
IZ5 C2   C2   C 0 1 N N N 20.530 17.103 81.393 20.530 17.103 81.393 C2   IZ5 2  
IZ5 C3   C3   C 0 1 N N N 21.651 16.395 82.047 21.651 16.395 82.047 C3   IZ5 3  
IZ5 N4   N4   N 0 1 N N N 21.311 15.234 82.611 21.311 15.234 82.611 N4   IZ5 4  
IZ5 S5   S5   S 0 1 N N N 19.570 14.827 82.238 19.570 14.827 82.238 S5   IZ5 5  
IZ5 O6   O6   O 0 1 N N N 18.734 14.262 83.570 18.734 14.262 83.570 O6   IZ5 6  
IZ5 O7   O7   O 0 1 N N N 19.333 14.046 80.734 19.333 14.046 80.734 O7   IZ5 7  
IZ5 O9   O9   O 0 1 N N N 22.803 16.801 82.083 22.803 16.801 82.083 O9   IZ5 8  
IZ5 C11  C11  C 0 1 Y N N 18.008 16.767 81.046 18.008 16.767 81.046 C11  IZ5 9  
IZ5 C12  C12  C 0 1 Y N N 18.131 16.745 79.581 18.131 16.745 79.581 C12  IZ5 10 
IZ5 C13  C13  C 0 1 Y N N 16.941 16.986 78.750 16.941 16.986 78.750 C13  IZ5 11 
IZ5 C14  C14  C 0 1 Y N N 15.647 17.235 79.397 15.647 17.235 79.397 C14  IZ5 12 
IZ5 C15  C15  C 0 1 Y N N 15.524 17.256 80.856 15.524 17.256 80.856 C15  IZ5 13 
IZ5 C16  C16  C 0 1 Y N N 16.705 17.024 81.679 16.705 17.024 81.679 C16  IZ5 14 
IZ5 C21  C21  C 0 1 N N N 14.403 17.461 78.576 14.403 17.461 78.576 C21  IZ5 15 
IZ5 C22  C22  C 0 1 N N S 13.871 18.886 78.728 13.871 18.886 78.728 C22  IZ5 16 
IZ5 N45  N45  N 0 1 N N N 12.553 18.941 78.112 12.553 18.941 78.112 N45  IZ5 17 
IZ5 S1   S1   S 0 1 N N N 11.596 20.359 78.332 11.596 20.359 78.332 S1   IZ5 18 
IZ5 O1   O1   O 0 1 N N N 10.051 19.656 77.947 10.051 19.656 77.947 O1   IZ5 19 
IZ5 O2   O2   O 0 1 N N N 11.849 20.817 79.940 11.849 20.817 79.940 O2   IZ5 20 
IZ5 C23  C23  C 0 1 Y N N 15.871 20.814 76.295 15.871 20.814 76.295 C23  IZ5 21 
IZ5 C4   C4   C 0 1 Y N N 16.334 21.453 77.503 16.334 21.453 77.503 C4   IZ5 22 
IZ5 N11  N11  N 0 1 Y N N 14.917 19.830 76.623 14.917 19.830 76.623 N11  IZ5 23 
IZ5 C25  C25  C 0 1 Y N N 14.794 19.862 78.027 14.794 19.862 78.027 C25  IZ5 24 
IZ5 N13  N13  N 0 1 Y N N 15.642 20.842 78.575 15.642 20.842 78.575 N13  IZ5 25 
IZ5 C24  C24  C 0 1 Y N N 13.316 23.466 76.153 13.316 23.466 76.153 C24  IZ5 26 
IZ5 C26  C26  C 0 1 Y N N 12.672 23.298 74.844 12.672 23.298 74.844 C26  IZ5 27 
IZ5 C7   C7   C 0 1 Y N N 12.967 22.553 77.250 12.967 22.553 77.250 C7   IZ5 28 
IZ5 C8   C8   C 0 1 Y N N 11.990 21.489 77.028 11.990 21.489 77.028 C8   IZ5 29 
IZ5 C9   C9   C 0 1 Y N N 11.346 21.323 75.729 11.346 21.323 75.729 C9   IZ5 30 
IZ5 C10  C10  C 0 1 Y N N 11.693 22.229 74.639 11.693 22.229 74.639 C10  IZ5 31 
IZ5 C5   C5   C 0 1 N N N 16.310 21.122 74.878 16.310 21.122 74.878 C5   IZ5 32 
IZ5 C17  C17  C 0 1 Y N N 16.621 15.297 73.215 16.621 15.297 73.215 C17  IZ5 33 
IZ5 C18  C18  C 0 1 Y N N 17.625 15.202 72.146 17.625 15.202 72.146 C18  IZ5 34 
IZ5 C19  C19  C 0 1 Y N N 18.573 16.303 71.895 18.573 16.303 71.895 C19  IZ5 35 
IZ5 C20  C20  C 0 1 Y N N 18.511 17.510 72.720 18.511 17.510 72.720 C20  IZ5 36 
IZ5 C27  C27  C 0 1 Y N N 17.502 17.605 73.786 17.502 17.605 73.786 C27  IZ5 37 
IZ5 C6   C6   C 0 1 Y N N 16.559 16.504 74.041 16.559 16.504 74.041 C6   IZ5 38 
IZ5 F1   F1   F 0 1 N N N 11.075 22.047 73.337 11.075 22.047 73.337 F1   IZ5 39 
IZ5 C30  C30  C 0 1 N N N 16.421 19.863 74.014 16.421 19.863 74.014 C30  IZ5 40 
IZ5 C29  C29  C 0 1 N N N 17.412 18.857 74.606 17.412 18.857 74.606 C29  IZ5 41 
IZ5 H1   H1   H 0 1 N N N 18.939 17.104 82.819 18.939 17.104 82.819 H1   IZ5 42 
IZ5 H2C1 1H2C H 0 0 N N N 20.583 16.955 80.304 20.583 16.955 80.304 H2C1 IZ5 43 
IZ5 H2C2 2H2C H 0 0 N N N 20.591 18.179 81.611 20.591 18.179 81.611 H2C2 IZ5 44 
IZ5 H4   H4   H 0 1 N N N 21.924 14.666 83.161 21.924 14.666 83.161 H4   IZ5 45 
IZ5 H12  H12  H 0 1 N N N 19.088 16.553 79.118 19.088 16.553 79.118 H12  IZ5 46 
IZ5 H16  H16  H 0 1 N N N 16.623 17.041 82.756 16.623 17.041 82.756 H16  IZ5 47 
IZ5 H13  H13  H 0 1 N N N 17.019 16.980 77.673 17.019 16.980 77.673 H13  IZ5 48 
IZ5 H15  H15  H 0 1 N N N 14.566 17.442 81.319 14.566 17.442 81.319 H15  IZ5 49 
IZ5 H211 1H21 H 0 0 N N N 14.643 17.286 77.517 14.643 17.286 77.517 H211 IZ5 50 
IZ5 H212 2H21 H 0 0 N N N 13.628 16.766 78.931 13.627 16.766 78.931 H212 IZ5 51 
IZ5 H22  H22  H 0 1 N N N 13.815 19.157 79.793 13.815 19.156 79.793 H22  IZ5 52 
IZ5 H45  H45  H 0 1 N N N 12.695 18.844 77.127 12.695 18.844 77.127 H45  IZ5 53 
IZ5 HA   HA   H 0 1 N N N 17.066 22.244 77.575 17.066 22.244 77.575 HA   IZ5 54 
IZ5 H5C1 1H5C H 0 0 N N N 15.569 21.794 74.421 15.569 21.794 74.421 H5C1 IZ5 55 
IZ5 H5C2 2H5C H 0 0 N N N 17.306 21.585 74.927 17.306 21.585 74.927 H5C2 IZ5 56 
IZ5 HB   HB   H 0 1 N N N 15.738 21.066 79.545 15.738 21.066 79.545 HB   IZ5 57 
IZ5 H24  H24  H 0 1 N N N 14.039 24.253 76.308 14.039 24.253 76.308 H24  IZ5 58 
IZ5 H26  H26  H 0 1 N N N 12.921 23.964 74.031 12.921 23.964 74.031 H26  IZ5 59 
IZ5 H7   H7   H 0 1 N N N 13.431 22.668 78.218 13.431 22.668 78.218 H7   IZ5 60 
IZ5 H9   H9   H 0 1 N N N 10.620 20.538 75.576 10.620 20.538 75.576 H9   IZ5 61 
IZ5 H301 1H30 H 0 0 N N N 15.431 19.389 73.951 15.431 19.389 73.951 H301 IZ5 62 
IZ5 H302 2H30 H 0 0 N N N 16.784 20.159 73.019 16.784 20.159 73.019 H302 IZ5 63 
IZ5 H17  H17  H 0 1 N N N 15.934 14.482 73.390 15.934 14.482 73.390 H17  IZ5 64 
IZ5 H18  H18  H 0 1 N N N 17.669 14.312 71.535 17.669 14.312 71.535 H18  IZ5 65 
IZ5 H6   H6   H 0 1 N N N 15.827 16.586 74.831 15.827 16.586 74.831 H6   IZ5 66 
IZ5 H19  H19  H 0 1 N N N 19.308 16.219 71.108 19.308 16.219 71.108 H19  IZ5 67 
IZ5 H20  H20  H 0 1 N N N 19.200 18.324 72.548 19.200 18.324 72.548 H20  IZ5 68 
IZ5 H291 1H29 H 0 0 N N N 17.078 18.590 75.619 17.078 18.590 75.619 H291 IZ5 69 
IZ5 H292 2H29 H 0 0 N N N 18.406 19.327 74.620 18.406 19.327 74.620 H292 IZ5 70 
# 
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 
IZ5 C1  C2   SING N N 1  
IZ5 C1  S5   SING N N 2  
IZ5 C1  C11  SING N N 3  
IZ5 C2  C3   SING N N 4  
IZ5 C3  N4   SING N N 5  
IZ5 C3  O9   DOUB N N 6  
IZ5 N4  S5   SING N N 7  
IZ5 S5  O6   DOUB N N 8  
IZ5 S5  O7   DOUB N N 9  
IZ5 C11 C12  SING N N 10 
IZ5 C11 C16  DOUB N N 11 
IZ5 C12 C13  DOUB N N 12 
IZ5 C13 C14  SING N N 13 
IZ5 C14 C15  DOUB Y N 14 
IZ5 C14 C21  SING Y N 15 
IZ5 C15 C16  SING Y N 16 
IZ5 C21 C22  SING N N 17 
IZ5 C22 N45  SING Y N 18 
IZ5 C22 C25  SING N N 19 
IZ5 N45 S1   SING Y N 20 
IZ5 S1  O1   DOUB N N 21 
IZ5 S1  O2   DOUB Y N 22 
IZ5 S1  C8   SING N N 23 
IZ5 C23 C4   DOUB N N 24 
IZ5 C23 N11  SING N N 25 
IZ5 C23 C5   SING N N 26 
IZ5 C4  N13  SING N N 27 
IZ5 N11 C25  DOUB N N 28 
IZ5 C25 N13  SING N N 29 
IZ5 C24 C26  SING N N 30 
IZ5 C24 C7   DOUB N N 31 
IZ5 C26 C10  DOUB N N 32 
IZ5 C7  C8   SING N N 33 
IZ5 C8  C9   DOUB N N 34 
IZ5 C9  C10  SING N N 35 
IZ5 C10 F1   SING Y N 36 
IZ5 C5  C30  SING Y N 37 
IZ5 C17 C18  SING N N 38 
IZ5 C17 C6   DOUB Y N 39 
IZ5 C18 C19  DOUB N N 40 
IZ5 C19 C20  SING Y N 41 
IZ5 C20 C27  DOUB Y N 42 
IZ5 C27 C6   SING N N 43 
IZ5 C27 C29  SING Y N 44 
IZ5 C30 C29  SING Y N 45 
IZ5 C1  H1   SING N N 46 
IZ5 C2  H2C1 SING Y N 47 
IZ5 C2  H2C2 SING N N 48 
IZ5 N4  H4   SING Y N 49 
IZ5 C12 H12  SING N N 50 
IZ5 C16 H16  SING Y N 51 
IZ5 C13 H13  SING Y N 52 
IZ5 C15 H15  SING N N 53 
IZ5 C21 H211 SING N N 54 
IZ5 C21 H212 SING N N 55 
IZ5 C22 H22  SING N N 56 
IZ5 N45 H45  SING N N 57 
IZ5 C4  HA   SING Y N 58 
IZ5 C5  H5C1 SING Y N 59 
IZ5 C5  H5C2 SING N N 60 
IZ5 N13 HB   SING Y N 61 
IZ5 C24 H24  SING N N 62 
IZ5 C26 H26  SING Y N 63 
IZ5 C7  H7   SING N N 64 
IZ5 C9  H9   SING Y N 65 
IZ5 C30 H301 SING N N 66 
IZ5 C30 H302 SING Y N 67 
IZ5 C17 H17  SING N N 68 
IZ5 C18 H18  SING N N 69 
IZ5 C6  H6   SING N N 70 
IZ5 C19 H19  SING N N 71 
IZ5 C20 H20  SING N N 72 
IZ5 C29 H291 SING N N 73 
IZ5 C29 H292 SING N N 74 
# 
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 
IZ5 SMILES           ACDLabs              10.04 O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5 
IZ5 InChI            InChI                1.02b 
InChI=1/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1/f/h31,34H 
IZ5 InChIKey         InChI                1.02b AYYVCIVIOZHWEO-MPCKZZRNDD 
IZ5 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[nH]cc(CCCc5ccccc5)n4 
IZ5 SMILES           CACTVS               3.341 Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4 
IZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F 
IZ5 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCc2c[nH]c(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 
IZ5 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide 
IZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-fluoro-N-[(1S)-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide    
# 
