data_OIS
# 
_chem_comp.id                                    OIS 
_chem_comp.name                                  (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H46 N6 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         OXIMINOARYLSULFONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        698.896 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OIS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
OIS N6   N6   N 0 1 N N N 6.382  29.452 8.271  6.484  4.845  0.114  N6   OIS 1  
OIS N1   N1   N 0 1 N N N 15.279 22.043 5.063  0.041  0.204  -1.213 N1   OIS 2  
OIS C2   C2   C 0 1 N N S 14.306 22.989 5.670  0.556  -1.039 -0.635 C2   OIS 3  
OIS N2   N2   N 0 1 N N N 11.468 24.281 5.335  4.081  -2.161 0.183  N2   OIS 4  
OIS N3   N3   N 0 1 Y N N 19.675 17.725 9.366  -7.375 0.092  0.933  N3   OIS 5  
OIS C4   C4   C 0 1 N N N 14.977 23.563 6.948  0.076  -2.228 -1.471 C4   OIS 6  
OIS N4   N4   N 0 1 N N N 16.851 19.303 5.251  -3.222 1.877  -1.373 N4   OIS 7  
OIS C5   C5   C 0 1 N N N 12.739 25.020 5.254  2.622  -2.246 0.086  C5   OIS 8  
OIS C6   C6   C 0 1 N N N 16.353 18.309 6.216  -4.233 1.730  -2.431 C6   OIS 9  
OIS O1   O1   O 0 1 N N N 14.917 24.881 4.277  2.566  -0.986 -1.975 O1   OIS 10 
OIS O2   O2   O 0 1 N N N 9.737  23.139 6.787  6.105  -2.053 1.574  O2   OIS 11 
OIS O3   O3   O 0 1 N N N 11.753 23.974 7.873  3.820  -1.663 2.576  O3   OIS 12 
OIS O4   O4   O 0 1 N N N 13.750 20.304 4.923  -1.836 0.057  -0.040 O4   OIS 13 
OIS C1   C1   C 0 1 N N N 14.887 20.758 4.748  -1.192 0.639  -0.887 C1   OIS 14 
OIS C3   C3   C 0 1 N N R 13.827 24.080 4.670  2.086  -1.004 -0.630 C3   OIS 15 
OIS C7   C7   C 0 1 N N N 10.701 23.657 3.011  4.814  -4.161 -1.019 C7   OIS 16 
OIS C8   C8   C 0 1 N N N 10.539 24.561 4.248  4.918  -2.637 -0.921 C8   OIS 17 
OIS S1   S1   S 0 1 N N N 10.696 24.198 6.933  4.785  -1.527 1.542  S1   OIS 18 
OIS C11  C11  C 0 1 Y N N 15.469 22.502 7.893  -1.424 -2.335 -1.376 C11  OIS 19 
OIS C12  C12  C 0 1 Y N N 16.840 22.440 8.224  -2.224 -1.669 -2.285 C12  OIS 20 
OIS C13  C13  C 0 1 Y N N 17.318 21.447 9.095  -3.600 -1.767 -2.198 C13  OIS 21 
OIS C14  C14  C 0 1 Y N N 16.445 20.495 9.653  -4.176 -2.532 -1.202 C14  OIS 22 
OIS C15  C15  C 0 1 Y N N 15.068 20.543 9.331  -3.377 -3.199 -0.292 C15  OIS 23 
OIS C16  C16  C 0 1 Y N N 14.585 21.542 8.455  -2.000 -3.104 -0.382 C16  OIS 24 
OIS C17  C17  C 0 1 N N N 9.693  24.043 1.931  5.591  -4.647 -2.244 C17  OIS 25 
OIS C18  C18  C 0 1 N N N 10.505 22.184 3.393  5.402  -4.795 0.243  C18  OIS 26 
OIS C19  C19  C 0 1 N N S 16.007 19.842 4.149  -1.771 1.848  -1.575 C19  OIS 27 
OIS C20  C20  C 0 1 N N N 18.145 19.651 5.497  -3.838 2.035  -0.194 C20  OIS 28 
OIS C21  C21  C 0 1 N N N 15.398 18.661 3.319  -1.149 3.116  -0.988 C21  OIS 29 
OIS C22  C22  C 0 1 N N N 14.510 19.143 2.160  0.365  3.090  -1.206 C22  OIS 30 
OIS C23  C23  C 0 1 N N N 16.507 17.757 2.741  -1.743 4.344  -1.681 C23  OIS 31 
OIS N5   N5   N 0 1 N N N 18.586 18.960 6.574  -5.175 2.030  -0.276 N5   OIS 32 
OIS O5   O5   O 0 1 N N N 18.823 20.455 4.862  -3.238 2.179  0.853  O5   OIS 33 
OIS C31  C31  C 0 1 N N N 17.556 18.071 7.128  -5.573 1.836  -1.678 C31  OIS 34 
OIS C32  C32  C 0 1 Y N N 8.453  25.820 6.992  3.952  1.069  1.655  C32  OIS 35 
OIS C34  C34  C 0 1 Y N N 7.718  26.953 7.408  4.087  2.427  1.454  C34  OIS 36 
OIS C35  C35  C 0 1 Y N N 8.321  27.909 8.265  5.252  2.930  0.872  C35  OIS 37 
OIS C36  C36  C 0 1 Y N N 9.660  27.721 8.699  6.272  2.054  0.497  C36  OIS 38 
OIS C37  C37  C 0 1 Y N N 10.391 26.588 8.282  6.126  0.699  0.708  C37  OIS 39 
OIS C38  C38  C 0 1 Y N N 9.789  25.640 7.431  4.967  0.206  1.281  C38  OIS 40 
OIS C40  C40  C 0 1 N N N 7.594  29.094 8.726  5.404  4.382  0.653  C40  OIS 41 
OIS C10  C10  C 0 1 N N N 19.948 19.077 7.135  -6.095 2.188  0.854  C10  OIS 42 
OIS C24  C24  C 0 1 Y N N 20.023 18.949 8.631  -6.411 0.835  1.437  C24  OIS 43 
OIS C9   C9   C 0 1 Y N N 20.419 19.934 9.451  -5.713 0.354  2.497  C9   OIS 44 
OIS C28  C28  C 0 1 Y N N 19.831 17.870 10.689 -7.657 -1.091 1.428  C28  OIS 45 
OIS S2   S2   S 0 1 Y N N 20.407 19.491 11.140 -6.512 -1.228 2.726  S2   OIS 46 
OIS O7   O7   O 0 1 N N N 5.780  30.600 8.779  6.630  6.238  -0.096 O7   OIS 47 
OIS C25  C25  C 0 1 N N N 19.553 16.776 11.718 -8.709 -2.075 0.986  C25  OIS 48 
OIS H1   H1   H 0 1 N N N 16.248 22.283 4.855  0.588  0.715  -1.831 H1   OIS 49 
OIS H2   H2   H 0 1 N N N 13.362 22.462 5.946  0.192  -1.143 0.387  H2   OIS 50 
OIS H41  1H4  H 0 1 N N N 15.799 24.266 6.680  0.365  -2.080 -2.511 H41  OIS 51 
OIS H42  2H4  H 0 1 N N N 14.291 24.270 7.470  0.530  -3.144 -1.094 H42  OIS 52 
OIS H51  1H5  H 0 1 N N N 12.643 25.970 4.678  2.346  -3.137 -0.477 H51  OIS 53 
OIS H52  2H5  H 0 1 N N N 13.038 25.461 6.233  2.194  -2.301 1.087  H52  OIS 54 
OIS H4   H4   H 0 1 N N N 15.419 18.607 6.748  -4.141 2.533  -3.162 H4   OIS 55 
OIS H6   H6   H 0 1 N N N 15.931 17.385 5.754  -4.142 0.758  -2.915 H6   OIS 56 
OIS HO1  HO1  H 0 1 N N N 14.624 25.547 3.666  2.243  -1.793 -2.399 HO1  OIS 57 
OIS H3   H3   H 0 1 N N N 13.383 23.529 3.807  2.427  -0.109 -0.110 H3   OIS 58 
OIS H7   H7   H 0 1 N N N 11.733 23.796 2.612  3.767  -4.448 -1.116 H7   OIS 59 
OIS H81  1H8  H 0 1 N N N 9.488  24.523 4.618  5.955  -2.355 -0.739 H81  OIS 60 
OIS H82  2H8  H 0 1 N N N 10.601 25.634 3.952  4.578  -2.189 -1.854 H82  OIS 61 
OIS H12  H12  H 0 1 N N N 17.544 23.174 7.798  -1.773 -1.071 -3.064 H12  OIS 62 
OIS H13  H13  H 0 1 N N N 18.392 21.414 9.343  -4.225 -1.246 -2.908 H13  OIS 63 
OIS H14  H14  H 0 1 N N N 16.835 19.720 10.334 -5.251 -2.609 -1.133 H14  OIS 64 
OIS H15  H15  H 0 1 N N N 14.372 19.803 9.762  -3.827 -3.797 0.486  H15  OIS 65 
OIS H16  H16  H 0 1 N N N 13.510 21.572 8.208  -1.376 -3.625 0.328  H16  OIS 66 
OIS H171 1H17 H 0 0 N N N 9.810  23.388 1.035  5.516  -5.732 -2.314 H171 OIS 67 
OIS H172 2H17 H 0 0 N N N 8.647  24.033 2.317  5.171  -4.195 -3.143 H172 OIS 68 
OIS H173 3H17 H 0 0 N N N 9.762  25.123 1.666  6.638  -4.360 -2.148 H173 OIS 69 
OIS H181 1H18 H 0 0 N N N 10.622 21.529 2.497  6.449  -4.508 0.339  H181 OIS 70 
OIS H182 2H18 H 0 0 N N N 11.183 21.877 4.222  4.849  -4.448 1.115  H182 OIS 71 
OIS H183 3H18 H 0 0 N N N 9.529  22.014 3.905  5.328  -5.880 0.173  H183 OIS 72 
OIS H19  H19  H 0 1 N N N 16.630 20.458 3.460  -1.554 1.797  -2.642 H19  OIS 73 
OIS H21  H21  H 0 1 N N N 14.764 18.085 4.034  -1.362 3.164  0.080  H21  OIS 74 
OIS H221 1H22 H 0 0 N N N 14.076 18.302 1.569  0.577  2.968  -2.268 H221 OIS 75 
OIS H222 2H22 H 0 0 N N N 13.709 19.826 2.527  0.799  4.026  -0.854 H222 OIS 76 
OIS H223 3H22 H 0 0 N N N 15.063 19.850 1.500  0.797  2.257  -0.652 H223 OIS 77 
OIS H231 1H23 H 0 0 N N N 16.073 16.916 2.150  -1.236 5.242  -1.328 H231 OIS 78 
OIS H232 2H23 H 0 0 N N N 17.243 18.342 2.142  -1.611 4.252  -2.759 H232 OIS 79 
OIS H233 3H23 H 0 0 N N N 17.192 17.387 3.539  -2.806 4.413  -1.450 H233 OIS 80 
OIS H5   H5   H 0 1 N N N 17.350 18.222 8.213  -6.148 0.916  -1.788 H5   OIS 81 
OIS H31  H31  H 0 1 N N N 17.865 17.003 7.215  -6.147 2.691  -2.035 H31  OIS 82 
OIS H32  H32  H 0 1 N N N 7.984  25.076 6.325  3.051  0.678  2.105  H32  OIS 83 
OIS H34  H34  H 0 1 N N N 6.678  27.090 7.065  3.294  3.099  1.747  H34  OIS 84 
OIS H36  H36  H 0 1 N N N 10.135 28.460 9.364  7.176  2.437  0.045  H36  OIS 85 
OIS H37  H37  H 0 1 N N N 11.430 26.443 8.620  6.914  0.020  0.418  H37  OIS 86 
OIS H402 2H40 H 0 0 N N N 7.997  29.781 9.488  4.613  5.058  0.944  H402 OIS 87 
OIS H101 1H10 H 0 0 N N N 20.631 18.342 6.648  -5.630 2.813  1.616  H101 OIS 88 
OIS H102 2H10 H 0 0 N N N 20.422 20.029 6.803  -7.016 2.659  0.509  H102 OIS 89 
OIS H9   H9   H 0 1 N N N 20.680 20.849 8.894  -4.901 0.804  3.049  H9   OIS 90 
OIS HO7  HO7  H 0 1 N N N 4.922  30.853 8.457  7.496  6.370  -0.504 HO7  OIS 91 
OIS H251 1H25 H 0 0 N N N 19.682 16.896 12.818 -8.671 -2.959 1.624  H251 OIS 92 
OIS H252 2H25 H 0 0 N N N 18.505 16.432 11.550 -9.694 -1.614 1.063  H252 OIS 93 
OIS H253 3H25 H 0 0 N N N 20.154 15.886 11.416 -8.524 -2.365 -0.048 H253 OIS 94 
# 
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 
OIS N6  C40  DOUB N E 1  
OIS N6  O7   SING N N 2  
OIS N1  C2   SING N N 3  
OIS N1  C1   SING N N 4  
OIS N1  H1   SING N N 5  
OIS C2  C4   SING N N 6  
OIS C2  C3   SING N N 7  
OIS C2  H2   SING N N 8  
OIS N2  C5   SING N N 9  
OIS N2  C8   SING N N 10 
OIS N2  S1   SING N N 11 
OIS N3  C24  SING Y N 12 
OIS N3  C28  DOUB Y N 13 
OIS C4  C11  SING N N 14 
OIS C4  H41  SING N N 15 
OIS C4  H42  SING N N 16 
OIS N4  C6   SING N N 17 
OIS N4  C19  SING N N 18 
OIS N4  C20  SING N N 19 
OIS C5  C3   SING N N 20 
OIS C5  H51  SING N N 21 
OIS C5  H52  SING N N 22 
OIS C6  C31  SING N N 23 
OIS C6  H4   SING N N 24 
OIS C6  H6   SING N N 25 
OIS O1  C3   SING N N 26 
OIS O1  HO1  SING N N 27 
OIS O2  S1   DOUB N N 28 
OIS O3  S1   DOUB N N 29 
OIS O4  C1   DOUB N N 30 
OIS C1  C19  SING N N 31 
OIS C3  H3   SING N N 32 
OIS C7  C8   SING N N 33 
OIS C7  C17  SING N N 34 
OIS C7  C18  SING N N 35 
OIS C7  H7   SING N N 36 
OIS C8  H81  SING N N 37 
OIS C8  H82  SING N N 38 
OIS S1  C38  SING N N 39 
OIS C11 C12  DOUB Y N 40 
OIS C11 C16  SING Y N 41 
OIS C12 C13  SING Y N 42 
OIS C12 H12  SING N N 43 
OIS C13 C14  DOUB Y N 44 
OIS C13 H13  SING N N 45 
OIS C14 C15  SING Y N 46 
OIS C14 H14  SING N N 47 
OIS C15 C16  DOUB Y N 48 
OIS C15 H15  SING N N 49 
OIS C16 H16  SING N N 50 
OIS C17 H171 SING N N 51 
OIS C17 H172 SING N N 52 
OIS C17 H173 SING N N 53 
OIS C18 H181 SING N N 54 
OIS C18 H182 SING N N 55 
OIS C18 H183 SING N N 56 
OIS C19 C21  SING N N 57 
OIS C19 H19  SING N N 58 
OIS C20 N5   SING N N 59 
OIS C20 O5   DOUB N N 60 
OIS C21 C22  SING N N 61 
OIS C21 C23  SING N N 62 
OIS C21 H21  SING N N 63 
OIS C22 H221 SING N N 64 
OIS C22 H222 SING N N 65 
OIS C22 H223 SING N N 66 
OIS C23 H231 SING N N 67 
OIS C23 H232 SING N N 68 
OIS C23 H233 SING N N 69 
OIS N5  C31  SING N N 70 
OIS N5  C10  SING N N 71 
OIS C31 H5   SING N N 72 
OIS C31 H31  SING N N 73 
OIS C32 C34  SING Y N 74 
OIS C32 C38  DOUB Y N 75 
OIS C32 H32  SING N N 76 
OIS C34 C35  DOUB Y N 77 
OIS C34 H34  SING N N 78 
OIS C35 C36  SING Y N 79 
OIS C35 C40  SING N N 80 
OIS C36 C37  DOUB Y N 81 
OIS C36 H36  SING N N 82 
OIS C37 C38  SING Y N 83 
OIS C37 H37  SING N N 84 
OIS C40 H402 SING N N 85 
OIS C10 C24  SING N N 86 
OIS C10 H101 SING N N 87 
OIS C10 H102 SING N N 88 
OIS C24 C9   DOUB Y N 89 
OIS C9  S2   SING Y N 90 
OIS C9  H9   SING N N 91 
OIS C28 S2   SING Y N 92 
OIS C28 C25  SING N N 93 
OIS O7  HO7  SING N N 94 
OIS C25 H251 SING N N 95 
OIS C25 H252 SING N N 96 
OIS C25 H253 SING N N 97 
# 
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 
OIS SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(\C=N\O)cc1)N(CC(C)C)CC(O)C(NC(=O)C(N2C(=O)N(CC2)Cc3nc(sc3)C)C(C)C)Cc4ccccc4 
OIS InChI            InChI                1.02b 
;InChI=1/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1/f/h37H
;
OIS InChIKey         InChI                1.02b PJLSJXTZOMOVBI-QKQIYGSPDC 
OIS SMILES_CANONICAL CACTVS               3.341 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)/C=N/O 
OIS SMILES           CACTVS               3.341 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)C=NO 
OIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nc(cs1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](C[N@](CC(C)C)S(=O)(=O)c4ccc(cc4)\C=N\O)O 
OIS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nc(cs1)CN2CCN(C2=O)C(C(C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)C=NO)O 
# 
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 
OIS "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-N-{(1S,2R)-1-benzyl-2-hydroxy-3-[({4-[(E)-(hydroxyimino)methyl]phenyl}sulfonyl)(2-methylpropyl)amino]propyl}-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide    
OIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide 
# 
