data_LI0
# 
_chem_comp.id                                    LI0 
_chem_comp.name                                  4-(4-BENZYL-4-METHOXYPIPERIDIN-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                               "C36 H40 N4 O6 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                        688.856 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI0 
_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 
LI0 C1   C1   C 0  1 N N N 2.277  0.605  6.367  -0.551  0.827  0.222   C1   LI0 1  
LI0 C2   C2   C 0  1 N N N 0.989  -0.117 5.982  -1.430  0.740  1.476   C2   LI0 2  
LI0 C3   C3   C 0  1 N N N 0.035  0.949  5.445  -1.865  2.150  1.896   C3   LI0 3  
LI0 C4   C4   C 0  1 N N N -0.115 2.089  6.458  -2.544  2.911  0.754   C4   LI0 4  
LI0 N1   N1   N 0  1 N N N 1.124  2.723  6.723  -1.697  2.907  -0.443  N1   LI0 5  
LI0 C5   C5   C 0  1 N N N 1.967  1.759  7.328  -1.237  1.593  -0.912  C5   LI0 6  
LI0 C6   C6   C 0  1 Y N N 1.461  4.095  6.432  -1.856  3.913  -1.403  C6   LI0 7  
LI0 C7   C7   C 0  1 Y N N 0.502  4.932  5.823  -3.109  4.522  -1.612  C7   LI0 8  
LI0 C8   C8   C 0  1 Y N N 3.076  5.908  6.483  -0.927  5.350  -3.141  C8   LI0 9  
LI0 C9   C9   C 0  1 Y N N 2.748  4.574  6.765  -0.768  4.347  -2.185  C9   LI0 10 
LI0 C10  C10  C 0  1 N N N 2.513  8.141  5.596  -2.342  6.985  -4.330  C10  LI0 11 
LI0 O1   O1   O 0  1 N N N 3.624  8.570  5.878  -1.616  7.055  -5.333  O1   LI0 12 
LI0 N2   N2   N 0  1 N N N 1.572  8.919  5.009  -3.401  7.941  -4.101  N2   LI0 13 
LI0 S14  S14  S 0  1 N N N 1.916  10.466 4.670  -3.794  9.258  -5.125  S14  LI0 14 
LI0 C11  C11  C 0  1 Y N N 2.985  10.484 3.257  -4.811  8.461  -6.331  C11  LI0 15 
LI0 C12  C12  C 0  1 Y N N 2.486  10.149 1.994  -4.224  7.925  -7.464  C12  LI0 16 
LI0 C13  C13  C 0  1 Y N N 3.351  10.173 0.888  -5.027  7.296  -8.415  C13  LI0 17 
LI0 C14  C14  C 0  1 Y N N 4.724  10.533 1.037  -6.406  7.212  -8.218  C14  LI0 18 
LI0 C15  C15  C 0  1 Y N N 5.198  10.865 2.331  -6.981  7.758  -7.071  C15  LI0 19 
LI0 C16  C16  C 0  1 Y N N 4.329  10.839 3.427  -6.177  8.387  -6.119  C16  LI0 20 
LI0 O2   O2   O 0  1 N N N 2.623  11.009 5.792  -4.646  10.185 -4.405  O2   LI0 21 
LI0 O3   O3   O 0  1 N N N 0.666  11.053 4.300  -2.591  9.725  -5.786  O3   LI0 22 
LI0 N3   N3   N 1  1 N N N 2.795  9.812  -0.439 -4.415  6.748  -9.577  N3   LI0 23 
LI0 O24  O24  O 0  1 N N N 1.607  9.524  -0.443 -5.137  6.183  -10.431 O24  LI0 24 
LI0 O4   O4   O -1 1 N N N 3.521  9.822  -1.417 -3.173  6.848  -9.710  O4   LI0 25 
LI0 N4   N4   N 0  1 N N N 5.613  10.546 -0.114 -7.241  6.580  -9.167  N4   LI0 26 
LI0 C17  C17  C 0  1 N N N 7.064  10.852 -0.179 -8.051  5.446  -8.851  C17  LI0 27 
LI0 C18  C18  C 0  1 N N N 7.917  9.892  0.669  -7.351  4.599  -7.768  C18  LI0 28 
LI0 S1   S1   S 0  1 N N N 7.766  8.134  0.277  -8.241  3.087  -7.270  S1   LI0 29 
LI0 C19  C19  C 0  1 Y N N 5.243  7.231  0.911  -7.383  1.270  -5.380  C19  LI0 30 
LI0 C20  C20  C 0  1 Y N N 6.495  7.649  1.415  -7.112  2.465  -6.064  C20  LI0 31 
LI0 C21  C21  C 0  1 Y N N 6.749  7.688  2.803  -5.926  3.157  -5.771  C21  LI0 32 
LI0 C22  C22  C 0  1 Y N N 5.735  7.303  3.701  -5.035  2.666  -4.818  C22  LI0 33 
LI0 C23  C23  C 0  1 Y N N 4.488  6.885  3.192  -5.317  1.477  -4.145  C23  LI0 34 
LI0 C24  C24  C 0  1 Y N N 4.230  6.846  1.809  -6.492  0.779  -4.426  C24  LI0 35 
LI0 C25  C25  C 0  1 N N N 7.313  12.326 0.233  -8.197  4.601  -10.127 C25  LI0 36 
LI0 C26  C26  C 0  1 N N N 7.479  10.705 -1.655 -9.440  5.933  -8.417  C26  LI0 37 
LI0 C27  C27  C 0  1 Y N N 0.833  6.267  5.541  -3.268  5.525  -2.568  C27  LI0 38 
LI0 C28  C28  C 0  1 Y N N 2.121  6.747  5.873  -2.177  5.939  -3.333  C28  LI0 39 
LI0 O5   O5   O 0  1 N N N 0.376  -0.801 7.223  -2.587  -0.038 1.162   O5   LI0 40 
LI0 C29  C29  C 0  1 N N N 1.186  -1.918 7.598  -3.446  -0.158 2.284   C29  LI0 41 
LI0 C30  C30  C 0  1 N N N 1.268  -1.180 4.905  -0.684  0.038  2.610   C30  LI0 42 
LI0 C31  C31  C 0  1 Y N N -2.467 -2.504 3.139  0.440   -3.947 1.523   C31  LI0 43 
LI0 C32  C32  C 0  1 Y N N -1.515 -1.844 2.353  -0.791  -3.712 2.134   C32  LI0 44 
LI0 C33  C33  C 0  1 Y N N -0.311 -1.416 2.921  -1.158  -2.414 2.488   C33  LI0 45 
LI0 C34  C34  C 0  1 Y N N -0.057 -1.649 4.279  -0.289  -1.362 2.229   C34  LI0 46 
LI0 C35  C35  C 0  1 Y N N -1.009 -2.310 5.066  0.940   -1.586 1.621   C35  LI0 47 
LI0 C36  C36  C 0  1 Y N N -2.213 -2.738 4.496  1.306   -2.884 1.267   C36  LI0 48 
LI0 H11  1H1  H 0  1 N N N 2.958  -0.105 6.860  -0.307  -0.180 -0.139  H11  LI0 49 
LI0 H12A 2H1  H 0  0 N N N 2.749  1.009  5.459  0.396   1.325  0.470   H12A LI0 50 
LI0 H31A 1H3  H 0  0 N N N 0.437  1.352  4.504  -0.990  2.719  2.235   H31A LI0 51 
LI0 H32A 2H3  H 0  0 N N N -0.951 0.492  5.272  -2.566  2.093  2.737   H32A LI0 52 
LI0 H41  1H4  H 0  1 N N N -0.813 2.835  6.049  -3.517  2.464  0.517   H41  LI0 53 
LI0 H42  2H4  H 0  1 N N N -0.492 1.664  7.400  -2.731  3.941  1.083   H42  LI0 54 
LI0 H51  1H5  H 0  1 N N N 1.462  1.354  8.218  -0.519  1.711  -1.733  H51  LI0 55 
LI0 H52  2H5  H 0  1 N N N 2.914  2.248  7.600  -2.089  1.023  -1.303  H52  LI0 56 
LI0 H7   H7   H 0  1 N N N -0.477 4.549  5.576  -3.965  4.206  -1.023  H7   LI0 57 
LI0 H8   H8   H 0  1 N N N 4.055  6.291  6.732  -0.071  5.665  -3.732  H8   LI0 58 
LI0 H9   H9   H 0  1 N N N 3.471  3.920  7.231  0.209   3.893  -2.044  H9   LI0 59 
LI0 HN2  HN2  H 0  1 N N N 0.673  8.542  4.787  -3.966  7.821  -3.252  HN2  LI0 60 
LI0 H12  H12  H 0  1 N N N 1.449  9.875  1.871  -3.148  7.993  -7.614  H12  LI0 61 
LI0 H15  H15  H 0  1 N N N 6.233  11.139 2.471  -8.054  7.699  -6.906  H15  LI0 62 
LI0 H16  H16  H 0  1 N N N 4.697  11.094 4.410  -6.636  8.808  -5.229  H16  LI0 63 
LI0 HN4  HN4  H 0  1 N N N 5.205  11.236 -0.712 -7.246  6.964  -10.092 HN4  LI0 64 
LI0 H181 1H18 H 0  0 N N N 8.970  10.171 0.519  -6.359  4.289  -8.118  H181 LI0 65 
LI0 H182 2H18 H 0  0 N N N 7.552  10.000 1.701  -7.203  5.193  -6.859  H182 LI0 66 
LI0 H19  H19  H 0  1 N N N 5.065  7.207  -0.154 -8.294  0.712  -5.585  H19  LI0 67 
LI0 H21  H21  H 0  1 N N N 7.711  8.010  3.173  -5.689  4.086  -6.285  H21  LI0 68 
LI0 H22  H22  H 0  1 N N N 5.910  7.328  4.766  -4.120  3.210  -4.599  H22  LI0 69 
LI0 H23  H23  H 0  1 N N N 3.711  6.587  3.881  -4.623  1.095  -3.402  H23  LI0 70 
LI0 H24  H24  H 0  1 N N N 3.267  6.525  1.441  -6.711  -0.146 -3.902  H24  LI0 71 
LI0 H251 1H25 H 0  0 N N N 7.372  12.396 1.329  -8.827  3.723  -9.950  H251 LI0 72 
LI0 H252 2H25 H 0  0 N N N 8.258  12.675 -0.208 -8.649  5.183  -10.939 H252 LI0 73 
LI0 H253 3H25 H 0  0 N N N 6.485  12.953 -0.130 -7.222  4.250  -10.485 H253 LI0 74 
LI0 H261 1H26 H 0  0 N N N 6.580  10.670 -2.288 -9.390  6.629  -7.572  H261 LI0 75 
LI0 H262 2H26 H 0  0 N N N 8.100  11.564 -1.948 -10.080 5.093  -8.127  H262 LI0 76 
LI0 H263 3H26 H 0  0 N N N 8.054  9.776  -1.783 -9.941  6.469  -9.232  H263 LI0 77 
LI0 H27  H27  H 0  1 N N N 0.111  6.921  5.075  -4.246  5.978  -2.709  H27  LI0 78 
LI0 H291 1H29 H 0  0 N N N 1.394  -2.535 6.711  -2.897  0.098  3.193   H291 LI0 79 
LI0 H292 2H29 H 0  0 N N N 2.134  -1.557 8.024  -3.822  -1.182 2.348   H292 LI0 80 
LI0 H293 3H29 H 0  0 N N N 0.653  -2.522 8.348  -4.287  0.529  2.162   H293 LI0 81 
LI0 H301 1H30 H 0  0 N N N 1.778  -2.039 5.365  -1.317  0.018  3.503   H301 LI0 82 
LI0 H302 2H30 H 0  0 N N N 1.906  -0.744 4.122  0.205   0.619  2.874   H302 LI0 83 
LI0 H31  H31  H 0  1 N N N -3.397 -2.833 2.699  0.726   -4.958 1.247   H31  LI0 84 
LI0 H32  H32  H 0  1 N N N -1.711 -1.665 1.306  -1.465  -4.540 2.333   H32  LI0 85 
LI0 H33  H33  H 0  1 N N N 0.422  -0.906 2.314  -2.120  -2.240 2.963   H33  LI0 86 
LI0 H35  H35  H 0  1 N N N -0.814 -2.489 6.113  1.621   -0.763 1.418   H35  LI0 87 
LI0 H36  H36  H 0  1 N N N -2.946 -3.249 5.103  2.265   -3.067 0.791   H36  LI0 88 
# 
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 
LI0 C1  C2   SING N N 1  
LI0 C1  C5   SING N N 2  
LI0 C1  H11  SING N N 3  
LI0 C1  H12A SING N N 4  
LI0 C2  C30  SING N N 5  
LI0 C2  C3   SING N N 6  
LI0 C2  O5   SING N N 7  
LI0 C3  C4   SING N N 8  
LI0 C3  H31A SING N N 9  
LI0 C3  H32A SING N N 10 
LI0 C4  N1   SING N N 11 
LI0 C4  H41  SING N N 12 
LI0 C4  H42  SING N N 13 
LI0 N1  C6   SING N N 14 
LI0 N1  C5   SING N N 15 
LI0 C5  H51  SING N N 16 
LI0 C5  H52  SING N N 17 
LI0 C6  C7   SING Y N 18 
LI0 C6  C9   DOUB Y N 19 
LI0 C7  C27  DOUB Y N 20 
LI0 C7  H7   SING N N 21 
LI0 C8  C28  DOUB Y N 22 
LI0 C8  C9   SING Y N 23 
LI0 C8  H8   SING N N 24 
LI0 C9  H9   SING N N 25 
LI0 C10 N2   SING N N 26 
LI0 C10 C28  SING N N 27 
LI0 C10 O1   DOUB N N 28 
LI0 N2  S14  SING N N 29 
LI0 N2  HN2  SING N N 30 
LI0 S14 C11  SING N N 31 
LI0 S14 O3   DOUB N N 32 
LI0 S14 O2   DOUB N N 33 
LI0 C11 C12  DOUB Y N 34 
LI0 C11 C16  SING Y N 35 
LI0 C12 C13  SING Y N 36 
LI0 C12 H12  SING N N 37 
LI0 C13 N3   SING N N 38 
LI0 C13 C14  DOUB Y N 39 
LI0 C14 N4   SING N N 40 
LI0 C14 C15  SING Y N 41 
LI0 C15 C16  DOUB Y N 42 
LI0 C15 H15  SING N N 43 
LI0 C16 H16  SING N N 44 
LI0 N3  O4   SING N N 45 
LI0 N3  O24  DOUB N N 46 
LI0 N4  C17  SING N N 47 
LI0 N4  HN4  SING N N 48 
LI0 C17 C26  SING N N 49 
LI0 C17 C25  SING N N 50 
LI0 C17 C18  SING N N 51 
LI0 C18 S1   SING N N 52 
LI0 C18 H181 SING N N 53 
LI0 C18 H182 SING N N 54 
LI0 S1  C20  SING N N 55 
LI0 C19 C20  DOUB Y N 56 
LI0 C19 C24  SING Y N 57 
LI0 C19 H19  SING N N 58 
LI0 C20 C21  SING Y N 59 
LI0 C21 C22  DOUB Y N 60 
LI0 C21 H21  SING N N 61 
LI0 C22 C23  SING Y N 62 
LI0 C22 H22  SING N N 63 
LI0 C23 C24  DOUB Y N 64 
LI0 C23 H23  SING N N 65 
LI0 C24 H24  SING N N 66 
LI0 C25 H251 SING N N 67 
LI0 C25 H252 SING N N 68 
LI0 C25 H253 SING N N 69 
LI0 C26 H261 SING N N 70 
LI0 C26 H262 SING N N 71 
LI0 C26 H263 SING N N 72 
LI0 C27 C28  SING Y N 73 
LI0 C27 H27  SING N N 74 
LI0 O5  C29  SING N N 75 
LI0 C29 H291 SING N N 76 
LI0 C29 H292 SING N N 77 
LI0 C29 H293 SING N N 78 
LI0 C30 C34  SING N N 79 
LI0 C30 H301 SING N N 80 
LI0 C30 H302 SING N N 81 
LI0 C31 C32  SING Y N 82 
LI0 C31 C36  DOUB Y N 83 
LI0 C31 H31  SING N N 84 
LI0 C32 C33  DOUB Y N 85 
LI0 C32 H32  SING N N 86 
LI0 C33 C34  SING Y N 87 
LI0 C33 H33  SING N N 88 
LI0 C34 C35  DOUB Y N 89 
LI0 C35 C36  SING Y N 90 
LI0 C35 H35  SING N N 91 
LI0 C36 H36  SING N N 92 
# 
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 
LI0 SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(OC)(CC4)Cc5ccccc5 
LI0 InChI            InChI                1.02b 
InChI=1/C36H40N4O6S2/c1-35(2,26-47-30-12-8-5-9-13-30)37-32-19-18-31(24-33(32)40(42)43)48(44,45)38-34(41)28-14-16-29(17-15-28)39-22-20-36(46-3,21-23-39)25-27-10-6-4-7-11-27/h4-19,24,37H,20-23,25-26H2,1-3H3,(H,38,41)/f/h38H 
LI0 InChIKey         InChI                1.02b REQAXYXBBHHBCA-GLAYEKRECX 
LI0 SMILES_CANONICAL CACTVS               3.341 COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5 
LI0 SMILES           CACTVS               3.341 COC1(CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O)Cc5ccccc5 
LI0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC 
LI0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(Cc5ccccc5)OC 
# 
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 
LI0 "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide          
LI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-methoxy-4-(phenylmethyl)piperidin-1-yl]-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide 
# 
