data_LIU
# 
_chem_comp.id                                    LIU 
_chem_comp.name                                  N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 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                     2006-12-07 
_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                        596.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LIU 
_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                  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 
LIU C1   C1   C 0  1 N N N 3.744 1.025  6.570  -0.096  -0.679 0.422  C1   LIU 1  
LIU C2   C2   C 0  1 N N N 2.589 0.061  6.182  0.687   -2.008 0.421  C2   LIU 2  
LIU C3   C3   C 0  1 N N N 1.502 0.879  5.426  0.256   -2.830 -0.811 C3   LIU 3  
LIU C4   C4   C 0  1 N N N 1.079 2.198  6.120  -1.259  -3.014 -0.916 C4   LIU 4  
LIU N5   N5   N 0  1 N N N 2.260 3.061  6.456  -1.945  -1.718 -0.833 N5   LIU 5  
LIU C6   C6   C 0  1 N N N 3.294 2.331  7.265  -1.610  -0.867 0.313  C6   LIU 6  
LIU C7   C7   C 0  1 N N N 3.133 -1.050 5.262  0.439   -2.793 1.723  C7   LIU 7  
LIU C8   C8   C 0  1 N N N 2.003 -0.632 7.430  2.194   -1.707 0.326  C8   LIU 8  
LIU C9   C9   C 0  1 Y N N 2.400 4.491  6.056  -3.220  -1.627 -1.406 C9   LIU 9  
LIU C10  C10  C 0  1 Y N N 3.661 5.019  5.753  -3.419  -1.887 -2.776 C10  LIU 10 
LIU C11  C11  C 0  1 Y N N 3.815 6.349  5.384  -4.689  -1.795 -3.347 C11  LIU 11 
LIU C12  C12  C 0  1 Y N N 2.711 7.217  5.303  -5.784  -1.443 -2.558 C12  LIU 12 
LIU C13  C13  C 0  1 Y N N 1.437 6.689  5.606  -5.609  -1.182 -1.199 C13  LIU 13 
LIU C14  C14  C 0  1 Y N N 1.287 5.351  5.976  -4.340  -1.273 -0.628 C14  LIU 14 
LIU C15  C15  C 0  1 N N N 2.996 8.665  4.887  -7.107  -1.349 -3.153 C15  LIU 15 
LIU O16  O16  O 0  1 N N N 4.130 9.061  4.644  -7.425  -2.009 -4.154 O16  LIU 16 
LIU N17  N17  N 0  1 N N N 2.025 9.571  4.759  -8.043  -0.450 -2.518 N17  LIU 17 
LIU S18  S18  S 0  1 N N N 2.311 11.150 4.188  -9.656  -0.165 -3.028 S18  LIU 18 
LIU C19  C19  C 0  1 Y N N 3.171 11.127 2.647  -10.496 -1.527 -2.277 C19  LIU 19 
LIU C20  C20  C 0  1 Y N N 2.453 11.122 1.456  -10.622 -2.714 -2.979 C20  LIU 20 
LIU C21  C21  C 0  1 Y N N 3.125 11.074 0.222  -11.285 -3.789 -2.386 C21  LIU 21 
LIU C22  C22  C 0  1 Y N N 4.553 11.078 0.214  -11.812 -3.660 -1.101 C22  LIU 22 
LIU C23  C23  C 0  1 Y N N 5.235 11.080 1.440  -11.675 -2.457 -0.408 C23  LIU 23 
LIU C24  C24  C 0  1 Y N N 4.553 11.123 2.642  -11.012 -1.383 -1.001 C24  LIU 24 
LIU N25  N25  N 0  1 N N N 5.278 11.041 -1.083 -12.488 -4.734 -0.478 N25  LIU 25 
LIU C26  C26  C 0  1 N N N 6.693 10.996 -1.558 -12.049 -5.316 0.750  C26  LIU 26 
LIU C27  C27  C 0  1 N N N 7.131 9.542  -1.877 -10.511 -5.230 0.841  C27  LIU 27 
LIU S28  S28  S 0  1 N N N 7.546 8.524  -0.415 -9.780  -5.962 2.343  S28  LIU 28 
LIU C29  C29  C 0  1 Y N N 6.076 7.979  0.359  -8.073  -5.643 2.025  C29  LIU 29 
LIU C30  C30  C 0  1 Y N N 6.127 7.655  1.718  -7.676  -4.985 0.850  C30  LIU 30 
LIU C31  C31  C 0  1 Y N N 4.940 7.380  2.395  -6.328  -4.733 0.599  C31  LIU 31 
LIU C32  C32  C 0  1 Y N N 3.720 7.400  1.714  -5.359  -5.134 1.519  C32  LIU 32 
LIU C33  C33  C 0  1 Y N N 3.687 7.690  0.344  -5.740  -5.789 2.691  C33  LIU 33 
LIU C34  C34  C 0  1 Y N N 4.870 7.957  -0.345 -7.088  -6.042 2.942  C34  LIU 34 
LIU N35  N35  N 1  1 N N N 2.242 11.015 -1.015 -11.411 -5.005 -3.115 N35  LIU 35 
LIU O36  O36  O 0  1 N N N 2.548 10.344 -1.992 -12.006 -5.970 -2.582 O36  LIU 36 
LIU O37  O37  O -1 1 N N N 1.193 11.635 -1.087 -10.921 -5.073 -4.266 O37  LIU 37 
LIU O38  O38  O 0  1 N N N 3.106 11.950 5.314  -10.154 1.037  -2.388 O38  LIU 38 
LIU O39  O39  O 0  1 N N N 0.833 11.705 4.017  -9.736  -0.322 -4.467 O39  LIU 39 
LIU C40  C40  C 0  1 N N N 6.704 11.838 -2.834 -12.464 -6.796 0.745  C40  LIU 40 
LIU C41  C41  C 0  1 N N N 7.678 11.689 -0.600 -12.753 -4.608 1.915  C41  LIU 41 
LIU H11A 1H1  H 0  0 N N N 4.409 0.489  7.263  0.239   -0.068 -0.428 H11A LIU 42 
LIU H12  2H1  H 0  1 N N N 4.231 1.323  5.630  0.134   -0.104 1.327  H12  LIU 43 
LIU H31A 1H3  H 0  0 N N N 0.607 0.245  5.338  0.741   -3.814 -0.798 H31A LIU 44 
LIU H32A 2H3  H 0  0 N N N 1.942 1.163  4.458  0.607   -2.322 -1.719 H32A LIU 45 
LIU H41  1H4  H 0  1 N N N 0.418 2.756  5.441  -1.485  -3.504 -1.871 H41  LIU 46 
LIU H42  2H4  H 0  1 N N N 0.567 1.940  7.059  -1.622  -3.672 -0.117 H42  LIU 47 
LIU H61  1H6  H 0  1 N N N 4.170 2.984  7.392  -2.009  -1.316 1.231  H61  LIU 48 
LIU H62  2H6  H 0  1 N N N 2.850 2.069  8.237  -2.079  0.118  0.201  H62  LIU 49 
LIU H71  1H7  H 0  1 N N N 3.263 -0.653 4.244  0.991   -2.343 2.554  H71  LIU 50 
LIU H72  2H7  H 0  1 N N N 4.103 -1.401 5.645  -0.626  -2.792 1.975  H72  LIU 51 
LIU H73  3H7  H 0  1 N N N 2.422 -1.889 5.240  0.767   -3.831 1.613  H73  LIU 52 
LIU H81  1H8  H 0  1 N N N 1.864 -1.703 7.224  2.490   -1.558 -0.717 H81  LIU 53 
LIU H82  2H8  H 0  1 N N N 2.695 -0.509 8.276  2.441   -0.801 0.886  H82  LIU 54 
LIU H83  3H8  H 0  1 N N N 1.033 -0.178 7.680  2.778   -2.536 0.735  H83  LIU 55 
LIU H10  H10  H 0  1 N N N 4.530 4.380  5.807  -2.572  -2.162 -3.399 H10  LIU 56 
LIU H11  H11  H 0  1 N N N 4.801 6.724  5.155  -4.813  -2.001 -4.407 H11  LIU 57 
LIU H13  H13  H 0  1 N N N 0.568 7.328  5.551  -6.456  -0.906 -0.575 H13  LIU 58 
LIU H14  H14  H 0  1 N N N 0.303 4.970  6.204  -4.215  -1.069 0.432  H14  LIU 59 
LIU HN17 HN17 H 0  0 N N N 1.092 9.313  5.008  -7.715  0.062  -1.691 HN17 LIU 60 
LIU H20  H20  H 0  1 N N N 1.374 11.155 1.479  -10.210 -2.810 -3.981 H20  LIU 61 
LIU H23  H23  H 0  1 N N N 6.314 11.047 1.445  -12.081 -2.345 0.594  H23  LIU 62 
LIU H24  H24  H 0  1 N N N 5.098 11.153 3.574  -10.911 -0.450 -0.453 H24  LIU 63 
LIU HN25 HN25 H 0  0 N N N 4.965 11.895 -1.499 -13.305 -5.081 -0.940 HN25 LIU 64 
LIU H271 1H27 H 0  0 N N N 6.299 9.050  -2.402 -10.055 -5.734 -0.018 H271 LIU 65 
LIU H272 2H27 H 0  0 N N N 8.051 9.618  -2.475 -10.188 -4.182 0.811  H272 LIU 66 
LIU H30  H30  H 0  1 N N N 7.074 7.618  2.237  -8.417  -4.664 0.122  H30  LIU 67 
LIU H31  H31  H 0  1 N N N 4.963 7.151  3.450  -6.031  -4.223 -0.313 H31  LIU 68 
LIU H32  H32  H 0  1 N N N 2.802 7.192  2.244  -4.309  -4.937 1.323  H32  LIU 69 
LIU H33  H33  H 0  1 N N N 2.743 7.707  -0.180 -4.985  -6.101 3.407  H33  LIU 70 
LIU H34  H34  H 0  1 N N N 4.854 8.144  -1.409 -7.365  -6.553 3.861  H34  LIU 71 
LIU H401 1H40 H 0  0 N N N 6.707 12.906 -2.569 -12.169 -7.294 1.675  H401 LIU 72 
LIU H402 2H40 H 0  0 N N N 7.605 11.603 -3.420 -13.549 -6.905 0.634  H402 LIU 73 
LIU H403 3H40 H 0  0 N N N 5.808 11.611 -3.431 -11.999 -7.337 -0.088 H403 LIU 74 
LIU H411 1H41 H 0  0 N N N 8.636 11.854 -1.115 -12.580 -3.526 1.908  H411 LIU 75 
LIU H412 2H41 H 0  0 N N N 7.261 12.656 -0.282 -12.412 -5.000 2.880  H412 LIU 76 
LIU H413 3H41 H 0  0 N N N 7.841 11.052 0.282  -13.839 -4.750 1.862  H413 LIU 77 
# 
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 
LIU C40 C26  SING N N 1  
LIU O36 N35  DOUB N N 2  
LIU C27 C26  SING N N 3  
LIU C27 S28  SING N N 4  
LIU C26 N25  SING N N 5  
LIU C26 C41  SING N N 6  
LIU O37 N35  SING N N 7  
LIU N25 C22  SING N N 8  
LIU N35 C21  SING N N 9  
LIU S28 C29  SING N N 10 
LIU C34 C33  DOUB Y N 11 
LIU C34 C29  SING Y N 12 
LIU C22 C21  DOUB Y N 13 
LIU C22 C23  SING Y N 14 
LIU C21 C20  SING Y N 15 
LIU C33 C32  SING Y N 16 
LIU C29 C30  DOUB Y N 17 
LIU C23 C24  DOUB Y N 18 
LIU C20 C19  DOUB Y N 19 
LIU C32 C31  DOUB Y N 20 
LIU C30 C31  SING Y N 21 
LIU C24 C19  SING Y N 22 
LIU C19 S18  SING N N 23 
LIU O39 S18  DOUB N N 24 
LIU S18 N17  SING N N 25 
LIU S18 O38  DOUB N N 26 
LIU O16 C15  DOUB N N 27 
LIU N17 C15  SING N N 28 
LIU C15 C12  SING N N 29 
LIU C7  C2   SING N N 30 
LIU C12 C11  DOUB Y N 31 
LIU C12 C13  SING Y N 32 
LIU C11 C10  SING Y N 33 
LIU C3  C4   SING N N 34 
LIU C3  C2   SING N N 35 
LIU C13 C14  DOUB Y N 36 
LIU C10 C9   DOUB Y N 37 
LIU C14 C9   SING Y N 38 
LIU C9  N5   SING N N 39 
LIU C4  N5   SING N N 40 
LIU C2  C1   SING N N 41 
LIU C2  C8   SING N N 42 
LIU N5  C6   SING N N 43 
LIU C1  C6   SING N N 44 
LIU C1  H11A SING N N 45 
LIU C1  H12  SING N N 46 
LIU C3  H31A SING N N 47 
LIU C3  H32A SING N N 48 
LIU C4  H41  SING N N 49 
LIU C4  H42  SING N N 50 
LIU C6  H61  SING N N 51 
LIU C6  H62  SING N N 52 
LIU C7  H71  SING N N 53 
LIU C7  H72  SING N N 54 
LIU C7  H73  SING N N 55 
LIU C8  H81  SING N N 56 
LIU C8  H82  SING N N 57 
LIU C8  H83  SING N N 58 
LIU C10 H10  SING N N 59 
LIU C11 H11  SING N N 60 
LIU C13 H13  SING N N 61 
LIU C14 H14  SING N N 62 
LIU N17 HN17 SING N N 63 
LIU C20 H20  SING N N 64 
LIU C23 H23  SING N N 65 
LIU C24 H24  SING N N 66 
LIU N25 HN25 SING N N 67 
LIU C27 H271 SING N N 68 
LIU C27 H272 SING N N 69 
LIU C30 H30  SING N N 70 
LIU C31 H31  SING N N 71 
LIU C32 H32  SING N N 72 
LIU C33 H33  SING N N 73 
LIU C34 H34  SING N N 74 
LIU C40 H401 SING N N 75 
LIU C40 H402 SING N N 76 
LIU C40 H403 SING N N 77 
LIU C41 H411 SING N N 78 
LIU C41 H412 SING N N 79 
LIU C41 H413 SING N N 80 
# 
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 
LIU SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C                                                                                                                    
LIU InChI            InChI                1.02b InChI=1/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)/f/h32H 
LIU InChIKey         InChI                1.02b FQHHQKOASLDQEQ-OKPOJWAQCM                                                                                                                                                                          
LIU SMILES_CANONICAL CACTVS               3.341 CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O                                                                                                                
LIU SMILES           CACTVS               3.341 CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O                                                                                                                
LIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C                                                                                                                  
LIU SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C                                                                                                                  
# 
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 
LIU "SYSTEMATIC NAME" ACDLabs              10.04 N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide  
LIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4,4-dimethylpiperidin-1-yl)-N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide 
# 
