data_LIW
# 
_chem_comp.id                                    LIW 
_chem_comp.name                                  4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H41 N5 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-08 
_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                        735.914 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LIW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
LIW C    C    C 0  1 Y N N 30.404 14.092 14.036 2.049  -1.807 2.717  C    LIW 1  
LIW C1   C1   C 0  1 Y N N 30.259 13.816 12.633 1.738  -0.694 1.910  C1   LIW 2  
LIW C2   C2   C 0  1 Y N N 30.141 12.454 12.231 1.238  0.462  2.541  C2   LIW 3  
LIW C3   C3   C 0  1 Y N N 30.153 11.419 13.174 1.057  0.504  3.924  C3   LIW 4  
LIW C4   C4   C 0  1 Y N N 30.290 11.700 14.566 1.372  -0.609 4.703  C4   LIW 5  
LIW C5   C5   C 0  1 Y N N 30.416 13.056 14.986 1.868  -1.765 4.099  C5   LIW 6  
LIW N    N    N 0  1 N N N 30.207 14.922 11.616 1.920  -0.737 0.523  N    LIW 7  
LIW C6   C6   C 0  1 N N N 30.308 10.626 15.617 1.182  -0.565 6.144  C6   LIW 8  
LIW N1   N1   N 0  1 N N N 30.192 9.358  15.229 2.029  -1.424 6.938  N1   LIW 9  
LIW S    S    S 0  1 N N N 30.191 8.042  16.265 1.998  -1.552 8.648  S    LIW 10 
LIW C7   C7   C 0  1 Y N N 28.637 8.098  17.050 0.668  -2.692 8.880  C7   LIW 11 
LIW C8   C8   C 0  1 N N N 29.449 14.722 10.310 2.238  0.494  -0.207 C8   LIW 12 
LIW C9   C9   C 0  1 N N N 29.985 15.461 9.058  2.881  0.168  -1.557 C9   LIW 13 
LIW N2   N2   N 0  1 N N N 30.848 16.765 9.251  2.043  -0.756 -2.331 N2   LIW 14 
LIW C10  C10  C 0  1 N N N 31.558 16.923 10.650 1.863  -2.009 -1.587 C10  LIW 15 
LIW C11  C11  C 0  1 N N N 30.886 16.254 11.882 1.185  -1.754 -0.239 C11  LIW 16 
LIW C12  C12  C 0  1 N N N 30.025 17.994 8.997  2.640  -1.017 -3.640 C12  LIW 17 
LIW O    O    O 0  1 N N N 30.425 10.859 16.824 0.333  0.169  6.671  O    LIW 18 
LIW O1   O1   O 0  1 N N N 30.303 6.802  15.297 3.204  -2.218 9.099  O1   LIW 19 
LIW O2   O2   O 0  1 N N N 31.404 8.131  17.273 1.604  -0.276 9.214  O2   LIW 20 
LIW C13  C13  C 0  1 Y N N 27.528 7.693  16.303 -0.621 -2.209 9.024  C13  LIW 21 
LIW C14  C14  C 0  1 Y N N 26.232 7.713  16.872 -1.670 -3.110 9.207  C14  LIW 22 
LIW C15  C15  C 0  1 Y N N 26.091 8.159  18.230 -1.414 -4.480 9.244  C15  LIW 23 
LIW C16  C16  C 0  1 Y N N 27.244 8.566  18.968 -0.109 -4.950 9.098  C16  LIW 24 
LIW C17  C17  C 0  1 Y N N 28.520 8.536  18.374 0.940  -4.049 8.914  C17  LIW 25 
LIW N3   N3   N 1  1 N N N 25.085 7.250  15.977 -2.992 -2.604 9.354  N3   LIW 26 
LIW O3   O3   O -1 1 N N N 25.266 6.881  14.819 -3.173 -1.364 9.314  O3   LIW 27 
LIW O4   O4   O 0  1 N N N 23.934 7.226  16.376 -3.935 -3.413 9.518  O4   LIW 28 
LIW N4   N4   N 0  1 N N N 24.764 8.187  18.821 -2.459 -5.413 9.429  N4   LIW 29 
LIW C18  C18  C 0  1 N N N 24.244 8.582  20.135 -2.771 -6.426 8.470  C18  LIW 30 
LIW C19  C19  C 0  1 N N N 24.891 7.663  21.187 -4.276 -6.720 8.568  C19  LIW 31 
LIW C20  C20  C 0  1 N N N 24.608 10.059 20.370 -2.454 -5.908 7.052  C20  LIW 32 
LIW S1   S1   S 0  1 N N N 24.157 11.276 19.062 -2.827 -7.073 5.699  S1   LIW 33 
LIW C21  C21  C 0  1 Y N N 24.989 11.311 17.519 -2.325 -6.093 4.320  C21  LIW 34 
LIW C22  C22  C 0  1 Y N N 24.435 10.576 16.441 -1.814 -4.800 4.511  C22  LIW 35 
LIW C23  C23  C 0  1 Y N N 25.092 10.590 15.183 -1.416 -4.025 3.421  C23  LIW 36 
LIW C24  C24  C 0  1 Y N N 26.292 11.333 15.007 -1.525 -4.534 2.127  C24  LIW 37 
LIW C25  C25  C 0  1 Y N N 26.837 12.067 16.096 -2.032 -5.817 1.923  C25  LIW 38 
LIW C26  C26  C 0  1 Y N N 26.188 12.060 17.359 -2.429 -6.592 3.012  C26  LIW 39 
LIW C27  C27  C 0  1 N N N 22.723 8.372  20.036 -1.993 -7.701 8.824  C27  LIW 40 
LIW C28  C28  C 0  1 Y N N 26.185 17.424 8.809  4.088  1.690  -5.876 C28  LIW 41 
LIW C29  C29  C 0  1 Y N N 25.866 17.444 10.168 3.022  2.589  -5.922 C29  LIW 42 
LIW C30  C30  C 0  1 Y N N 26.864 17.631 11.122 1.844  2.310  -5.229 C30  LIW 43 
LIW C31  C31  C 0  1 Y N N 28.189 17.805 10.724 1.731  1.133  -4.490 C31  LIW 44 
LIW C32  C32  C 0  1 Y N N 28.536 17.787 9.367  2.798  0.239  -4.447 C32  LIW 45 
LIW C33  C33  C 0  1 Y N N 27.510 17.591 8.384  3.975  0.513  -5.136 C33  LIW 46 
LIW C34  C34  C 0  1 Y N N 28.818 16.851 6.251  6.072  -0.276 -4.117 C34  LIW 47 
LIW C35  C35  C 0  1 Y N N 28.991 16.879 4.862  7.152  -1.159 -4.087 C35  LIW 48 
LIW C36  C36  C 0  1 Y N N 28.114 17.614 4.060  7.254  -2.169 -5.043 C36  LIW 49 
LIW C37  C37  C 0  1 Y N N 27.066 18.324 4.646  6.277  -2.296 -6.031 C37  LIW 50 
LIW C38  C38  C 0  1 Y N N 26.896 18.299 6.034  5.197  -1.413 -6.061 C38  LIW 51 
LIW C39  C39  C 0  1 Y N N 27.769 17.574 6.846  5.097  -0.405 -5.104 C39  LIW 52 
LIW H    H    H 0  1 N N N 30.506 15.115 14.367 2.435  -2.713 2.256  H    LIW 53 
LIW H2   H2   H 0  1 N N N 30.041 12.216 11.182 0.989  1.335  1.943  H2   LIW 54 
LIW H3   H3   H 0  1 N N N 30.057 10.395 12.843 0.669  1.410  4.383  H3   LIW 55 
LIW H5   H5   H 0  1 N N N 30.521 13.288 16.036 2.117  -2.638 4.696  H5   LIW 56 
LIW HN1  HN1  H 0  1 N N N 30.099 9.178  14.250 2.708  -2.008 6.436  HN1  LIW 57 
LIW H81  1H8  H 0  1 N N N 28.422 15.078 10.477 2.935  1.109  0.376  H81  LIW 58 
LIW H82  2H8  H 0  1 N N N 29.553 13.652 10.078 1.322  1.081  -0.351 H82  LIW 59 
LIW H91  1H9  H 0  1 N N N 29.103 15.756 8.470  3.013  1.104  -2.113 H91  LIW 60 
LIW H92  2H9  H 0  1 N N N 30.680 14.743 8.599  3.880  -0.261 -1.397 H92  LIW 61 
LIW H101 1H10 H 0  0 N N N 32.558 16.476 10.551 2.830  -2.504 -1.428 H101 LIW 62 
LIW H102 2H10 H 0  0 N N N 31.527 18.002 10.862 1.235  -2.697 -2.166 H102 LIW 63 
LIW H111 1H11 H 0  0 N N N 31.671 16.081 12.633 0.150  -1.422 -0.388 H111 LIW 64 
LIW H112 2H11 H 0  0 N N N 30.091 16.942 12.206 1.152  -2.697 0.321  H112 LIW 65 
LIW H121 1H12 H 0  0 N N N 30.427 18.817 9.607  2.002  -1.736 -4.165 H121 LIW 66 
LIW H122 2H12 H 0  0 N N N 30.079 18.222 7.922  3.608  -1.502 -3.475 H122 LIW 67 
LIW H13  H13  H 0  1 N N N 27.661 7.362  15.284 -0.817 -1.139 8.994  H13  LIW 68 
LIW H16  H16  H 0  1 N N N 27.136 8.899  19.990 0.103  -6.016 9.125  H16  LIW 69 
LIW H17  H17  H 0  1 N N N 29.393 8.845  18.930 1.953  -4.426 8.801  H17  LIW 70 
LIW HN4  HN4  H 0  1 N N N 24.276 8.809  18.209 -2.988 -5.337 10.276 HN4  LIW 71 
LIW H191 1H19 H 0  0 N N N 25.045 6.663  20.756 -4.573 -7.507 7.866  H191 LIW 72 
LIW H192 2H19 H 0  0 N N N 25.860 8.083  21.494 -4.553 -7.047 9.577  H192 LIW 73 
LIW H193 3H19 H 0  0 N N N 24.230 7.586  22.063 -4.871 -5.827 8.343  H193 LIW 74 
LIW H201 1H20 H 0  0 N N N 25.702 10.103 20.480 -3.020 -4.991 6.853  H201 LIW 75 
LIW H202 2H20 H 0  0 N N N 24.017 10.358 21.248 -1.390 -5.658 6.969  H202 LIW 76 
LIW H22  H22  H 0  1 N N N 23.524 10.012 16.575 -1.721 -4.387 5.513  H22  LIW 77 
LIW H23  H23  H 0  1 N N N 24.679 10.033 14.355 -1.022 -3.026 3.580  H23  LIW 78 
LIW H24  H24  H 0  1 N N N 26.788 11.340 14.048 -1.216 -3.930 1.279  H24  LIW 79 
LIW H25  H25  H 0  1 N N N 27.748 12.632 15.962 -2.116 -6.213 0.915  H25  LIW 80 
LIW H26  H26  H 0  1 N N N 26.600 12.616 18.188 -2.822 -7.590 2.833  H26  LIW 81 
LIW H271 1H27 H 0  0 N N N 22.293 8.322  21.047 -0.913 -7.526 8.876  H271 LIW 82 
LIW H272 2H27 H 0  0 N N N 22.272 9.212  19.487 -2.174 -8.491 8.088  H272 LIW 83 
LIW H273 3H27 H 0  0 N N N 22.517 7.432  19.503 -2.293 -8.084 9.807  H273 LIW 84 
LIW H28  H28  H 0  1 N N N 25.403 17.278 8.078  4.999  1.923  -6.421 H28  LIW 85 
LIW H29  H29  H 0  1 N N N 24.841 17.314 10.481 3.109  3.506  -6.497 H29  LIW 86 
LIW H30  H30  H 0  1 N N N 26.611 17.641 12.172 1.014  3.010  -5.265 H30  LIW 87 
LIW H31  H31  H 0  1 N N N 28.956 17.955 11.470 0.809  0.925  -3.953 H31  LIW 88 
LIW H34  H34  H 0  1 N N N 29.491 16.273 6.867  6.005  0.506  -3.364 H34  LIW 89 
LIW H35  H35  H 0  1 N N N 29.804 16.331 4.409  7.912  -1.060 -3.318 H35  LIW 90 
LIW H36  H36  H 0  1 N N N 28.247 17.632 2.988  8.095  -2.856 -5.020 H36  LIW 91 
LIW H37  H37  H 0  1 N N N 26.386 18.893 4.028  6.357  -3.082 -6.776 H37  LIW 92 
LIW H38  H38  H 0  1 N N N 26.080 18.847 6.482  4.444  -1.524 -6.837 H38  LIW 93 
# 
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 
LIW C   C1   SING Y N 1  
LIW C   C5   DOUB Y N 2  
LIW C   H    SING N N 3  
LIW C1  N    SING N N 4  
LIW C1  C2   DOUB Y N 5  
LIW C2  C3   SING Y N 6  
LIW C2  H2   SING N N 7  
LIW C3  C4   DOUB Y N 8  
LIW C3  H3   SING N N 9  
LIW C4  C5   SING Y N 10 
LIW C4  C6   SING N N 11 
LIW C5  H5   SING N N 12 
LIW N   C8   SING N N 13 
LIW N   C11  SING N N 14 
LIW C6  N1   SING N N 15 
LIW C6  O    DOUB N N 16 
LIW N1  S    SING N N 17 
LIW N1  HN1  SING N N 18 
LIW S   O1   DOUB N N 19 
LIW S   C7   SING N N 20 
LIW S   O2   DOUB N N 21 
LIW C7  C13  SING Y N 22 
LIW C7  C17  DOUB Y N 23 
LIW C8  C9   SING N N 24 
LIW C8  H81  SING N N 25 
LIW C8  H82  SING N N 26 
LIW C9  N2   SING N N 27 
LIW C9  H91  SING N N 28 
LIW C9  H92  SING N N 29 
LIW N2  C12  SING N N 30 
LIW N2  C10  SING N N 31 
LIW C10 C11  SING N N 32 
LIW C10 H101 SING N N 33 
LIW C10 H102 SING N N 34 
LIW C11 H111 SING N N 35 
LIW C11 H112 SING N N 36 
LIW C12 C32  SING N N 37 
LIW C12 H121 SING N N 38 
LIW C12 H122 SING N N 39 
LIW C13 C14  DOUB Y N 40 
LIW C13 H13  SING N N 41 
LIW C14 N3   SING N N 42 
LIW C14 C15  SING Y N 43 
LIW C15 N4   SING N N 44 
LIW C15 C16  DOUB Y N 45 
LIW C16 C17  SING Y N 46 
LIW C16 H16  SING N N 47 
LIW C17 H17  SING N N 48 
LIW N3  O3   SING N N 49 
LIW N3  O4   DOUB N N 50 
LIW N4  C18  SING N N 51 
LIW N4  HN4  SING N N 52 
LIW C18 C27  SING N N 53 
LIW C18 C20  SING N N 54 
LIW C18 C19  SING N N 55 
LIW C19 H191 SING N N 56 
LIW C19 H192 SING N N 57 
LIW C19 H193 SING N N 58 
LIW C20 S1   SING N N 59 
LIW C20 H201 SING N N 60 
LIW C20 H202 SING N N 61 
LIW S1  C21  SING N N 62 
LIW C21 C22  DOUB Y N 63 
LIW C21 C26  SING Y N 64 
LIW C22 C23  SING Y N 65 
LIW C22 H22  SING N N 66 
LIW C23 C24  DOUB Y N 67 
LIW C23 H23  SING N N 68 
LIW C24 C25  SING Y N 69 
LIW C24 H24  SING N N 70 
LIW C25 C26  DOUB Y N 71 
LIW C25 H25  SING N N 72 
LIW C26 H26  SING N N 73 
LIW C27 H271 SING N N 74 
LIW C27 H272 SING N N 75 
LIW C27 H273 SING N N 76 
LIW C28 C33  DOUB Y N 77 
LIW C28 C29  SING Y N 78 
LIW C28 H28  SING N N 79 
LIW C29 C30  DOUB Y N 80 
LIW C29 H29  SING N N 81 
LIW C30 C31  SING Y N 82 
LIW C30 H30  SING N N 83 
LIW C31 C32  DOUB Y N 84 
LIW C31 H31  SING N N 85 
LIW C32 C33  SING Y N 86 
LIW C33 C39  SING N N 87 
LIW C34 C35  DOUB Y N 88 
LIW C34 C39  SING Y N 89 
LIW C34 H34  SING N N 90 
LIW C35 C36  SING Y N 91 
LIW C35 H35  SING N N 92 
LIW C36 C37  DOUB Y N 93 
LIW C36 H36  SING N N 94 
LIW C37 C38  SING Y N 95 
LIW C37 H37  SING N N 96 
LIW C38 C39  DOUB Y N 97 
LIW C38 H38  SING N N 98 
# 
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 
LIW SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccccc3)cccc4)CC5)cc6 
LIW InChI            InChI                1.02b 
InChI=1/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)/f/h42H 
LIW InChIKey         InChI                1.02b QASBRWUYQCIPKZ-UBYUDQPVCD 
LIW SMILES_CANONICAL CACTVS               3.341 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6 
LIW SMILES           CACTVS               3.341 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6 
LIW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6 
LIW SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6 
# 
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 
LIW "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide    
LIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide 
# 
