data_4LI
# 
_chem_comp.id                                    4LI 
_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-methyl-1,3-thiazolidine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 Cl N9 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-13 
_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                        582.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4LI 
_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        3SVJ 
_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 
4LI C1   C1   C  0 1 Y N N 20.029 -8.681  0.158  -7.036 3.093  -0.619 C1   4LI 1  
4LI C2   C2   C  0 1 Y N N 19.269 -7.698  -0.431 -7.960 2.470  0.199  C2   4LI 2  
4LI C3   C3   C  0 1 Y N N 21.321 -12.665 8.886  -1.173 -4.910 -1.734 C3   4LI 3  
4LI C4   C4   C  0 1 Y N N 22.660 -12.869 8.658  -0.473 -4.976 -0.549 C4   4LI 4  
4LI C5   C5   C  0 1 Y N N 20.874 -11.431 9.295  -0.859 -3.946 -2.680 C5   4LI 5  
4LI C6   C6   C  0 1 Y N N 20.494 -8.524  1.444  -5.720 2.672  -0.624 C6   4LI 6  
4LI C7   C7   C  0 1 Y N N 18.976 -6.554  0.272  -7.571 1.423  1.015  C7   4LI 7  
4LI C8   C8   C  0 1 Y N N 23.528 -11.821 8.851  0.558  -4.068 -0.298 C8   4LI 8  
4LI C9   C9   C  0 1 Y N N 21.755 -10.391 9.483  0.156  -3.042 -2.445 C9   4LI 9  
4LI C10  C10  C  0 1 Y N N 20.206 -7.383  2.154  -5.326 1.622  0.194  C10  4LI 10 
4LI C11  C11  C  0 1 Y N N 23.099 -10.579 9.260  0.873  -3.093 -1.256 C11  4LI 11 
4LI C12  C12  C  0 1 Y N N 19.445 -6.405  1.555  -6.257 0.997  1.015  C12  4LI 12 
4LI C13  C13  C  0 1 Y N N 23.360 -7.564  6.555  0.051  0.842  -0.608 C13  4LI 13 
4LI C14  C14  C  0 1 Y N N 25.034 -6.590  7.753  2.296  1.308  -0.400 C14  4LI 14 
4LI C15  C15  C  0 1 Y N N 24.068 -8.507  8.487  1.601  -0.849 -0.808 C15  4LI 15 
4LI C16  C16  C  0 1 N N N 24.947 -12.058 8.598  1.311  -4.133 0.969  C16  4LI 16 
4LI C17  C17  C  0 1 N N N 26.006 -4.566  5.734  5.035  1.696  1.418  C17  4LI 17 
4LI C18  C18  C  0 1 N N N 20.804 -8.496  4.117  -3.591 0.740  -1.147 C18  4LI 18 
4LI C19  C19  C  0 1 N N N 21.896 -6.425  3.416  -3.100 2.253  0.677  C19  4LI 19 
4LI C20  C20  C  0 1 N N N 21.292 -8.264  5.533  -2.158 0.206  -1.091 C20  4LI 20 
4LI C21  C21  C  0 1 N N N 22.459 -6.239  4.806  -1.667 1.719  0.734  C21  4LI 21 
4LI C22  C22  C  0 1 N N N 26.306 -3.201  7.774  5.703  2.082  -0.940 C22  4LI 22 
4LI C23  C23  C  0 1 N N N 26.200 -5.314  9.323  3.305  3.274  -1.223 C23  4LI 23 
4LI C24  C24  C  0 1 N N R 25.585 -4.385  7.167  4.593  1.536  -0.013 C24  4LI 24 
4LI C25  C25  C  0 1 N N N 21.250 -9.065  9.929  0.488  -1.998 -3.480 C25  4LI 25 
4LI C26  C26  C  0 1 N N N 26.990 -12.967 9.540  1.722  -5.103 3.166  C26  4LI 26 
4LI C27  C27  C  0 1 N N N 27.366 -5.880  4.228  6.574  1.221  3.248  C27  4LI 27 
4LI N28  N28  N  0 1 Y N N 24.242 -6.570  6.682  1.031  1.717  -0.403 N28  4LI 28 
4LI N29  N29  N  0 1 Y N N 23.243 -8.561  7.437  0.336  -0.440 -0.810 N29  4LI 29 
4LI N30  N30  N  0 1 Y N N 24.974 -7.546  8.682  2.581  0.026  -0.603 N30  4LI 30 
4LI N31  N31  N  0 1 N N N 20.673 -7.205  3.468  -3.995 1.194  0.191  N31  4LI 31 
4LI N32  N32  N  0 1 N N N 22.541 -7.547  5.415  -1.263 1.265  -0.605 N32  4LI 32 
4LI N33  N33  N  0 1 N N N 25.984 -5.565  7.916  3.314  2.216  -0.188 N33  4LI 33 
4LI N34  N34  N  0 1 N N N 23.990 -9.520  9.451  1.897  -2.182 -1.018 N34  4LI 34 
4LI N35  N35  N  0 1 N N N 25.609 -12.591 9.665  0.974  -5.039 1.908  N35  4LI 35 
4LI N36  N36  N  0 1 N N N 26.906 -5.585  5.559  6.144  1.066  1.856  N36  4LI 36 
4LI O37  O37  O  0 1 N N N 25.425 -11.792 7.505  2.237  -3.369 1.166  O37  4LI 37 
4LI O38  O38  O  0 1 N N N 25.572 -3.878  4.822  4.393  2.391  2.177  O38  4LI 38 
4LI S39  S39  S  0 1 N N N 26.370 -3.531  9.550  5.075  3.776  -1.301 S39  4LI 39 
4LI CL40 CL40 CL 0 0 N N N 19.075 -4.971  2.431  -5.769 -0.317 2.040  CL40 4LI 40 
4LI H1   H1   H  0 1 N N N 20.262 -9.581  -0.391 -7.345 3.907  -1.258 H1   4LI 41 
4LI H2   H2   H  0 1 N N N 18.905 -7.824  -1.440 -8.988 2.801  0.201  H2   4LI 42 
4LI H3   H3   H  0 1 N N N 20.620 -13.474 8.744  -1.967 -5.616 -1.930 H3   4LI 43 
4LI H4   H4   H  0 1 N N N 23.023 -13.833 8.334  -0.721 -5.729 0.184  H4   4LI 44 
4LI H5   H5   H  0 1 N N N 19.820 -11.276 9.471  -1.414 -3.902 -3.605 H5   4LI 45 
4LI H6   H6   H  0 1 N N N 21.089 -9.303  1.898  -4.999 3.160  -1.263 H6   4LI 46 
4LI H7   H7   H  0 1 N N N 18.380 -5.776  -0.182 -8.295 0.938  1.653  H7   4LI 47 
4LI H18  H18  H  0 1 N N N 21.526 -9.120  3.569  -3.641 1.576  -1.845 H18  4LI 48 
4LI H18A H18A H  0 0 N N N 19.830 -9.007  4.135  -4.261 -0.053 -1.480 H18A 4LI 49 
4LI H19  H19  H  0 1 N N N 21.678 -5.439  2.979  -3.412 2.563  1.674  H19  4LI 50 
4LI H19A H19A H  0 0 N N N 22.635 -6.952  2.794  -3.144 3.106  -0.000 H19A 4LI 51 
4LI H20  H20  H  0 1 N N N 20.559 -7.674  6.103  -2.114 -0.647 -0.414 H20  4LI 52 
4LI H20A H20A H  0 0 N N N 21.443 -9.222  6.052  -1.846 -0.104 -2.088 H20A 4LI 53 
4LI H21  H21  H  0 1 N N N 23.458 -5.781  4.753  -0.996 2.512  1.066  H21  4LI 54 
4LI H21A H21A H  0 0 N N N 21.802 -5.585  5.398  -1.617 0.883  1.431  H21A 4LI 55 
4LI H22  H22  H  0 1 N N N 27.320 -3.106  7.358  6.661  2.123  -0.421 H22  4LI 56 
4LI H22A H22A H  0 0 N N N 25.763 -2.266  7.570  5.778  1.490  -1.852 H22A 4LI 57 
4LI H23  H23  H  0 1 N N N 25.346 -5.688  9.907  2.974  2.875  -2.181 H23  4LI 58 
4LI H23A H23A H  0 0 N N N 27.114 -5.825  9.660  2.680  4.112  -0.914 H23A 4LI 59 
4LI H24  H24  H  0 1 N N N 24.497 -4.227  7.205  4.455  0.475  -0.220 H24  4LI 60 
4LI H25  H25  H  0 1 N N N 21.250 -9.023  11.028 -0.059 -1.081 -3.260 H25  4LI 61 
4LI H25A H25A H  0 0 N N N 21.901 -8.272  9.532  1.559  -1.795 -3.461 H25A 4LI 62 
4LI H25B H25B H  0 0 N N N 20.225 -8.919  9.557  0.205  -2.362 -4.467 H25B 4LI 63 
4LI H26  H26  H  0 1 N N N 27.348 -13.374 10.497 1.645  -4.147 3.683  H26  4LI 64 
4LI H26A H26A H  0 0 N N N 27.092 -13.731 8.756  1.307  -5.891 3.795  H26A 4LI 65 
4LI H26B H26B H  0 0 N N N 27.588 -12.083 9.271  2.769  -5.320 2.955  H26B 4LI 66 
4LI H27  H27  H  0 1 N N N 28.078 -6.718  4.263  6.771  2.274  3.452  H27  4LI 67 
4LI H27A H27A H  0 0 N N N 26.508 -6.154  3.596  5.788  0.863  3.913  H27A 4LI 68 
4LI H27B H27B H  0 0 N N N 27.863 -4.994  3.807  7.482  0.643  3.414  H27B 4LI 69 
4LI HN34 HN34 H  0 0 N N N 24.566 -9.486  10.268 2.819  -2.483 -0.998 HN34 4LI 70 
4LI HN35 HN35 H  0 0 N N N 25.133 -12.720 10.535 0.235  -5.648 1.751  HN35 4LI 71 
4LI HN36 HN36 H  0 0 N N N 27.236 -6.113  6.341  6.657  0.510  1.249  HN36 4LI 72 
# 
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 
4LI C1  C2   DOUB Y N 1  
4LI C1  C6   SING Y N 2  
4LI C2  C7   SING Y N 3  
4LI C3  C4   DOUB Y N 4  
4LI C3  C5   SING Y N 5  
4LI C4  C8   SING Y N 6  
4LI C5  C9   DOUB Y N 7  
4LI C6  C10  DOUB Y N 8  
4LI C7  C12  DOUB Y N 9  
4LI C8  C11  DOUB Y N 10 
4LI C8  C16  SING N N 11 
4LI C9  C11  SING Y N 12 
4LI C9  C25  SING N N 13 
4LI C10 C12  SING Y N 14 
4LI C10 N31  SING N N 15 
4LI C11 N34  SING N N 16 
4LI C12 CL40 SING N N 17 
4LI C13 N28  DOUB Y N 18 
4LI C13 N29  SING Y N 19 
4LI C13 N32  SING N N 20 
4LI C14 N28  SING Y N 21 
4LI C14 N30  DOUB Y N 22 
4LI C14 N33  SING N N 23 
4LI C15 N29  DOUB Y N 24 
4LI C15 N30  SING Y N 25 
4LI C15 N34  SING N N 26 
4LI C16 N35  SING N N 27 
4LI C16 O37  DOUB N N 28 
4LI C17 C24  SING N N 29 
4LI C17 N36  SING N N 30 
4LI C17 O38  DOUB N N 31 
4LI C18 C20  SING N N 32 
4LI C18 N31  SING N N 33 
4LI C19 C21  SING N N 34 
4LI C19 N31  SING N N 35 
4LI C20 N32  SING N N 36 
4LI C21 N32  SING N N 37 
4LI C22 C24  SING N N 38 
4LI C22 S39  SING N N 39 
4LI C23 N33  SING N N 40 
4LI C23 S39  SING N N 41 
4LI C24 N33  SING N N 42 
4LI C26 N35  SING N N 43 
4LI C27 N36  SING N N 44 
4LI C1  H1   SING N N 45 
4LI C2  H2   SING N N 46 
4LI C3  H3   SING N N 47 
4LI C4  H4   SING N N 48 
4LI C5  H5   SING N N 49 
4LI C6  H6   SING N N 50 
4LI C7  H7   SING N N 51 
4LI C18 H18  SING N N 52 
4LI C18 H18A SING N N 53 
4LI C19 H19  SING N N 54 
4LI C19 H19A SING N N 55 
4LI C20 H20  SING N N 56 
4LI C20 H20A SING N N 57 
4LI C21 H21  SING N N 58 
4LI C21 H21A SING N N 59 
4LI C22 H22  SING N N 60 
4LI C22 H22A SING N N 61 
4LI C23 H23  SING N N 62 
4LI C23 H23A SING N N 63 
4LI C24 H24  SING N N 64 
4LI C25 H25  SING N N 65 
4LI C25 H25A SING N N 66 
4LI C25 H25B SING N N 67 
4LI C26 H26  SING N N 68 
4LI C26 H26A SING N N 69 
4LI C26 H26B SING N N 70 
4LI C27 H27  SING N N 71 
4LI C27 H27A SING N N 72 
4LI C27 H27B SING N N 73 
4LI N34 HN34 SING N N 74 
4LI N35 HN35 SING N N 75 
4LI N36 HN36 SING N N 76 
# 
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 
4LI SMILES           ACDLabs              12.01 "Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5" 
4LI InChI            InChI                1.03  
"InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1" 
4LI InChIKey         InChI                1.03  QRGGVLXBPSQEDF-NRFANRHFSA-N 
4LI SMILES_CANONICAL CACTVS               3.370 "CNC(=O)[C@@H]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl" 
4LI SMILES           CACTVS               3.370 "CNC(=O)[CH]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl" 
4LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NC)C(=O)NC" 
4LI SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NC)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 
4LI "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-methyl-1,3-thiazolidine-4-carboxamide"    
4LI "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-methyl-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 
4LI "Create component" 2011-07-13 RCSB 
# 
