data_3LI
# 
_chem_comp.id                                    3LI 
_chem_comp.name                                  "(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 Cl N10 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-12 
_chem_comp.pdbx_modified_date                    2011-07-22 
_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                        641.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3LI 
_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        3STR 
_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 
3LI C01  C01  C  0 1 N N N 27.236 -12.808 9.535  2.184  -5.381 2.206  C01  3LI 1  
3LI N02  N02  N  0 1 N N N 25.826 -12.532 9.598  1.034  -5.260 1.306  N02  3LI 2  
3LI C03  C03  C  0 1 N N N 25.171 -12.104 8.480  1.029  -4.316 0.343  C03  3LI 3  
3LI O04  O04  O  0 1 N N N 25.658 -11.933 7.372  1.978  -3.566 0.222  O04  3LI 4  
3LI C05  C05  C  0 1 Y N N 23.750 -11.863 8.693  -0.129 -4.194 -0.562 C05  3LI 5  
3LI C06  C06  C  0 1 Y N N 22.880 -12.913 8.525  -1.165 -5.128 -0.508 C06  3LI 6  
3LI C07  C07  C  0 1 Y N N 21.541 -12.689 8.722  -2.244 -5.008 -1.357 C07  3LI 7  
3LI C08  C08  C  0 1 Y N N 21.100 -11.438 9.082  -2.307 -3.964 -2.266 C08  3LI 8  
3LI C09  C09  C  0 1 Y N N 21.987 -10.398 9.242  -1.291 -3.033 -2.331 C09  3LI 9  
3LI C10  C10  C  0 1 N N N 21.481 -9.055  9.633  -1.369 -1.902 -3.324 C10  3LI 10 
3LI C11  C11  C  0 1 Y N N 23.330 -10.604 9.044  -0.198 -3.134 -1.480 C11  3LI 11 
3LI N12  N12  N  0 1 N N N 24.250 -9.565  9.213  0.825  -2.194 -1.541 N12  3LI 12 
3LI C13  C13  C  0 1 Y N N 24.335 -8.493  8.322  0.555  -0.861 -1.291 C13  3LI 13 
3LI N14  N14  N  0 1 Y N N 25.244 -7.548  8.580  1.548  0.021  -1.246 N14  3LI 14 
3LI C15  C15  C  0 1 Y N N 25.303 -6.533  7.712  1.288  1.303  -1.006 C15  3LI 15 
3LI N16  N16  N  0 1 Y N N 24.510 -6.459  6.646  0.035  1.701  -0.811 N16  3LI 16 
3LI C17  C17  C  0 1 Y N N 23.625 -7.444  6.462  -0.958 0.819  -0.856 C17  3LI 17 
3LI N18  N18  N  0 1 Y N N 23.508 -8.487  7.281  -0.699 -0.462 -1.101 N18  3LI 18 
3LI N19  N19  N  0 1 N N N 22.787 -7.403  5.338  -2.259 1.232  -0.652 N19  3LI 19 
3LI C20  C20  C  0 1 N N N 21.605 -8.224  5.443  -3.209 0.153  -0.958 C20  3LI 20 
3LI C21  C21  C  0 1 N N N 21.069 -8.400  4.039  -4.639 0.675  -0.797 C21  3LI 21 
3LI N22  N22  N  0 1 N N N 20.871 -7.092  3.439  -4.827 1.166  0.575  N22  3LI 22 
3LI C23  C23  C  0 1 N N N 22.069 -6.281  3.366  -3.877 2.245  0.881  C23  3LI 23 
3LI C24  C24  C  0 1 N N N 22.597 -6.084  4.774  -2.447 1.723  0.720  C24  3LI 24 
3LI C25  C25  C  0 1 Y N N 20.302 -7.259  2.166  -6.144 1.585  0.781  C25  3LI 25 
3LI C26  C26  C  0 1 Y N N 20.604 -8.361  1.401  -6.678 2.608  0.009  C26  3LI 26 
3LI C27  C27  C  0 1 Y N N 20.041 -8.524  0.157  -7.981 3.019  0.214  C27  3LI 27 
3LI C28  C28  C  0 1 Y N N 19.162 -7.589  -0.334 -8.753 2.415  1.188  C28  3LI 28 
3LI C29  C29  C  0 1 Y N N 18.849 -6.488  0.423  -8.225 1.396  1.960  C29  3LI 29 
3LI C30  C30  C  0 1 Y N N 19.422 -6.333  1.662  -6.925 0.975  1.756  C30  3LI 30 
3LI CL31 CL31 CL 0 0 N N N 19.016 -4.949  2.594  -6.266 -0.310 2.720  CL31 3LI 31 
3LI N32  N32  N  0 1 N N N 26.250 -5.510  7.923  2.319  2.219  -0.959 N32  3LI 32 
3LI C33  C33  C  0 1 N N N 26.612 -5.441  9.324  2.139  3.273  -1.983 C33  3LI 33 
3LI S34  S34  S  0 1 N N N 26.390 -3.744  9.906  3.870  3.787  -2.340 S34  3LI 34 
3LI C35  C35  C  0 1 N N N 26.325 -3.105  8.214  4.561  2.100  -2.076 C35  3LI 35 
3LI C36  C36  C  0 1 N N R 25.764 -4.244  7.379  3.615  1.549  -0.985 C36  3LI 36 
3LI C37  C37  C  0 1 N N N 26.276 -4.057  5.983  4.275  1.719  0.359  C37  3LI 37 
3LI O38  O38  O  0 1 N N N 25.657 -3.403  5.159  3.711  2.336  1.238  O38  3LI 38 
3LI N39  N39  N  0 1 N N N 27.480 -4.664  5.728  5.491  1.184  0.585  N39  3LI 39 
3LI C40  C40  C  0 1 N N N 28.063 -4.431  4.428  6.133  1.349  1.891  C40  3LI 40 
3LI C41  C41  C  0 1 N N N 29.364 -3.729  4.652  7.474  0.662  1.882  C41  3LI 41 
3LI O42  O42  O  0 1 N N N 30.430 -4.320  4.712  7.857  0.092  0.883  O42  3LI 42 
3LI N43  N43  N  0 1 N N N 29.243 -2.372  4.788  8.249  0.683  2.985  N43  3LI 43 
3LI O44  O44  O  0 1 N N N 30.501 -1.828  5.147  9.510  0.038  2.977  O44  3LI 44 
3LI H01  H01  H  0 1 N N N 27.590 -13.139 10.522 3.080  -5.594 1.623  H01  3LI 45 
3LI H01A H01A H  0 0 N N N 27.422 -13.600 8.794  2.319  -4.447 2.751  H01A 3LI 46 
3LI H01B H01B H  0 0 N N N 27.775 -11.896 9.240  2.008  -6.193 2.912  H01B 3LI 47 
3LI HN02 HN02 H  0 0 N N N 25.328 -12.653 10.457 0.277  -5.858 1.403  HN02 3LI 48 
3LI H06  H06  H  0 1 N N N 23.242 -13.891 8.245  -1.121 -5.944 0.198  H06  3LI 49 
3LI H07  H07  H  0 1 N N N 20.834 -13.495 8.594  -3.045 -5.732 -1.314 H07  3LI 50 
3LI H08  H08  H  0 1 N N N 20.045 -11.269 9.241  -3.157 -3.879 -2.927 H08  3LI 51 
3LI H10  H10  H  0 1 N N N 21.467 -8.973  10.730 -1.724 -1.002 -2.821 H10  3LI 52 
3LI H10A H10A H  0 0 N N N 22.140 -8.279  9.216  -0.380 -1.717 -3.744 H10A 3LI 53 
3LI H10B H10B H  0 0 N N N 20.462 -8.919  9.242  -2.060 -2.168 -4.124 H10B 3LI 54 
3LI HN12 HN12 H  0 0 N N N 24.868 -9.590  9.999  1.728  -2.473 -1.758 HN12 3LI 55 
3LI H20  H20  H  0 1 N N N 21.855 -9.201  5.883  -3.058 -0.185 -1.983 H20  3LI 56 
3LI H20A H20A H  0 0 N N N 20.854 -7.735  6.081  -3.046 -0.679 -0.273 H20A 3LI 57 
3LI H21  H21  H  0 1 N N N 21.789 -8.976  3.439  -4.810 1.489  -1.501 H21  3LI 58 
3LI H21A H21A H  0 0 N N N 20.111 -8.939  4.075  -5.345 -0.132 -0.995 H21A 3LI 59 
3LI H23  H23  H  0 1 N N N 22.827 -6.788  2.750  -4.040 3.077  0.195  H23  3LI 60 
3LI H23A H23A H  0 0 N N N 21.833 -5.306  2.915  -4.028 2.583  1.906  H23A 3LI 61 
3LI H24  H24  H  0 1 N N N 21.877 -5.510  5.376  -2.276 0.909  1.424  H24  3LI 62 
3LI H24A H24A H  0 0 N N N 23.551 -5.536  4.752  -1.742 2.530  0.917  H24A 3LI 63 
3LI H26  H26  H  0 1 N N N 21.289 -9.105  1.780  -6.075 3.081  -0.752 H26  3LI 64 
3LI H27  H27  H  0 1 N N N 20.291 -9.391  -0.437 -8.396 3.815  -0.387 H27  3LI 65 
3LI H28  H28  H  0 1 N N N 18.720 -7.720  -1.311 -9.771 2.739  1.347  H28  3LI 66 
3LI H29  H29  H  0 1 N N N 18.157 -5.749  0.047  -8.831 0.926  2.720  H29  3LI 67 
3LI H33  H33  H  0 1 N N N 25.969 -6.118  9.906  1.664  2.867  -2.877 H33  3LI 68 
3LI H33A H33A H  0 0 N N N 27.663 -5.740  9.449  1.563  4.107  -1.583 H33A 3LI 69 
3LI H35  H35  H  0 1 N N N 25.677 -2.218  8.154  4.497  1.504  -2.987 H35  3LI 70 
3LI H35A H35A H  0 0 N N N 27.327 -2.818  7.864  5.588  2.150  -1.715 H35A 3LI 71 
3LI H36  H36  H  0 1 N N N 24.664 -4.252  7.389  3.457  0.486  -1.163 H36  3LI 72 
3LI HN39 HN39 H  0 0 N N N 27.932 -5.240  6.410  5.942  0.691  -0.118 HN39 3LI 73 
3LI H40  H40  H  0 1 N N N 28.229 -5.386  3.907  6.269  2.410  2.098  H40  3LI 74 
3LI H40A H40A H  0 0 N N N 27.394 -3.809  3.816  5.503  0.906  2.663  H40A 3LI 75 
3LI HN43 HN43 H  0 0 N N N 28.401 -1.849  4.655  7.943  1.139  3.784  HN43 3LI 76 
3LI HO44 HO44 H  0 0 N N N 31.151 -2.520  5.169  9.992  0.106  3.812  HO44 3LI 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 
3LI C01 N02  SING N N 1  
3LI N02 C03  SING N N 2  
3LI C03 O04  DOUB N N 3  
3LI C03 C05  SING N N 4  
3LI C05 C06  DOUB Y N 5  
3LI C05 C11  SING Y N 6  
3LI C06 C07  SING Y N 7  
3LI C07 C08  DOUB Y N 8  
3LI C08 C09  SING Y N 9  
3LI C09 C10  SING N N 10 
3LI C09 C11  DOUB Y N 11 
3LI C11 N12  SING N N 12 
3LI N12 C13  SING N N 13 
3LI C13 N14  DOUB Y N 14 
3LI C13 N18  SING Y N 15 
3LI N14 C15  SING Y N 16 
3LI C15 N16  DOUB Y N 17 
3LI C15 N32  SING N N 18 
3LI N16 C17  SING Y N 19 
3LI C17 N18  DOUB Y N 20 
3LI C17 N19  SING N N 21 
3LI N19 C20  SING N N 22 
3LI N19 C24  SING N N 23 
3LI C20 C21  SING N N 24 
3LI C21 N22  SING N N 25 
3LI N22 C23  SING N N 26 
3LI N22 C25  SING N N 27 
3LI C23 C24  SING N N 28 
3LI C25 C26  DOUB Y N 29 
3LI C25 C30  SING Y N 30 
3LI C26 C27  SING Y N 31 
3LI C27 C28  DOUB Y N 32 
3LI C28 C29  SING Y N 33 
3LI C29 C30  DOUB Y N 34 
3LI C30 CL31 SING N N 35 
3LI N32 C33  SING N N 36 
3LI N32 C36  SING N N 37 
3LI C33 S34  SING N N 38 
3LI S34 C35  SING N N 39 
3LI C35 C36  SING N N 40 
3LI C36 C37  SING N N 41 
3LI C37 O38  DOUB N N 42 
3LI C37 N39  SING N N 43 
3LI N39 C40  SING N N 44 
3LI C40 C41  SING N N 45 
3LI C41 O42  DOUB N N 46 
3LI C41 N43  SING N N 47 
3LI N43 O44  SING N N 48 
3LI C01 H01  SING N N 49 
3LI C01 H01A SING N N 50 
3LI C01 H01B SING N N 51 
3LI N02 HN02 SING N N 52 
3LI C06 H06  SING N N 53 
3LI C07 H07  SING N N 54 
3LI C08 H08  SING N N 55 
3LI C10 H10  SING N N 56 
3LI C10 H10A SING N N 57 
3LI C10 H10B SING N N 58 
3LI N12 HN12 SING N N 59 
3LI C20 H20  SING N N 60 
3LI C20 H20A SING N N 61 
3LI C21 H21  SING N N 62 
3LI C21 H21A SING N N 63 
3LI C23 H23  SING N N 64 
3LI C23 H23A SING N N 65 
3LI C24 H24  SING N N 66 
3LI C24 H24A SING N N 67 
3LI C26 H26  SING N N 68 
3LI C27 H27  SING N N 69 
3LI C28 H28  SING N N 70 
3LI C29 H29  SING N N 71 
3LI C33 H33  SING N N 72 
3LI C33 H33A SING N N 73 
3LI C35 H35  SING N N 74 
3LI C35 H35A SING N N 75 
3LI C36 H36  SING N N 76 
3LI N39 HN39 SING N N 77 
3LI C40 H40  SING N N 78 
3LI C40 H40A SING N N 79 
3LI N43 HN43 SING N N 80 
3LI O44 HO44 SING N N 81 
# 
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 
3LI SMILES           ACDLabs              12.01 "Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5" 
3LI InChI            InChI                1.03  
"InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1" 
3LI InChIKey         InChI                1.03  VJGKWQWGYXBKEJ-NRFANRHFSA-N 
3LI SMILES_CANONICAL CACTVS               3.370 "CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl" 
3LI SMILES           CACTVS               3.370 "CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[CH]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl" 
3LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NCC(=O)NO)C(=O)NC" 
3LI SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl)C(=O)NC" 
# 
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 
3LI "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide"                
3LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3R,4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-[[2-methyl-6-(methylcarbamoyl)phenyl]amino]-1,3,5-triazin-2-yl]-N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3LI "Create component" 2011-07-12 RCSB 
# 
