data_6TS
# 
_chem_comp.id                                    6TS 
_chem_comp.name                                  "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 Cl N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-22 
_chem_comp.pdbx_modified_date                    2016-08-24 
_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                        588.100 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6TS 
_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        5LCJ 
_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 
6TS C2  C1  C  0 1 Y N N 10.950 6.768  44.286 -3.963  1.541  -0.335 C2  6TS 1  
6TS C3  C2  C  0 1 Y N N 12.127 6.111  44.008 -2.626  1.242  -0.518 C3  6TS 2  
6TS N4  N1  N  0 1 Y N N 13.086 6.691  43.281 -2.227  -0.019 -0.444 N4  6TS 3  
6TS C5  C3  C  0 1 Y N N 12.846 7.941  42.837 -3.091  -0.993 -0.198 C5  6TS 4  
6TS C7  C4  C  0 1 Y N N 13.827 9.745  41.370 -1.300  -2.587 -0.415 C7  6TS 5  
6TS C8  C5  C  0 1 Y N N 12.654 10.372 40.961 -0.943  -3.774 -1.057 C8  6TS 6  
6TS C11 C6  C  0 1 Y N N 15.027 11.539 40.337 1.031   -2.022 -0.360 C11 6TS 7  
6TS C12 C7  C  0 1 N N N 16.263 12.190 39.985 2.083   -1.120 0.001  C12 6TS 8  
6TS C13 C8  C  0 1 N N N 17.299 12.713 39.704 2.946   -0.381 0.298  C13 6TS 9  
6TS C14 C9  C  0 1 N N N 18.582 13.341 39.369 4.027   0.546  0.669  C14 6TS 10 
6TS C15 C10 C  0 1 N N N 19.779 12.499 39.794 5.372   -0.036 0.228  C15 6TS 11 
6TS C22 C11 C  0 1 N N N 25.085 14.563 40.951 11.065  1.652  1.300  C22 6TS 12 
6TS C23 C12 C  0 1 N N N 25.313 15.313 42.268 12.076  0.620  1.752  C23 6TS 13 
6TS C24 C13 C  0 1 N N N 26.382 16.412 42.257 13.139  0.222  0.780  C24 6TS 14 
6TS C25 C14 C  0 1 N N N 25.854 17.797 42.028 12.660  -0.774 -0.243 C25 6TS 15 
6TS C26 C15 C  0 1 N N N 25.241 18.247 40.948 12.052  -0.290 -1.306 C26 6TS 16 
6TS C27 C16 C  0 1 N N N 24.823 17.447 39.750 11.883  1.204  -1.409 C27 6TS 17 
6TS C28 C17 C  0 1 N N N 23.620 16.534 39.998 10.428  1.560  -1.110 C28 6TS 18 
6TS C31 C18 C  0 1 Y N N 10.752 8.087  43.792 -4.849  0.493  -0.071 C31 6TS 19 
6TS N32 N2  N  0 1 N N N 9.623  8.788  44.028 -6.198  0.745  0.124  N32 6TS 20 
6TS C35 C19 C  0 1 Y N N 9.845  12.493 43.669 -7.397  -2.418 1.569  C35 6TS 21 
6TS C36 C20 C  0 1 Y N N 8.729  12.750 42.901 -8.748  -2.343 1.288  C36 6TS 22 
6TS C37 C21 C  0 1 Y N N 7.908  11.714 42.503 -9.261  -1.246 0.621  C37 6TS 23 
6TS C38 C22 C  0 1 Y N N 8.195  10.407 42.869 -8.418  -0.216 0.231  C38 6TS 24 
6TS C40 C23 C  0 1 N N N 6.750  8.411  43.207 -10.170 1.350  -0.151 C40 6TS 25 
6TS O41 O1  O  0 1 N N N 7.007  8.198  44.388 -10.795 0.858  0.765  O41 6TS 26 
6TS C42 C24 C  0 1 N N N 5.727  7.566  42.494 -10.775 2.467  -0.961 C42 6TS 27 
6TS C43 C25 C  0 1 N N N 6.039  6.109  42.653 -12.172 2.787  -0.426 C43 6TS 28 
6TS N39 N3  N  0 1 N N N 7.349  9.358  42.455 -8.935  0.897  -0.444 N39 6TS 29 
6TS C34 C26 C  0 1 Y N N 10.151 11.200 44.046 -6.549  -1.396 1.184  C34 6TS 30 
6TS C33 C27 C  0 1 Y N N 9.332  10.127 43.654 -7.054  -0.291 0.515  C33 6TS 31 
6TS N30 N4  N  0 1 Y N N 11.724 8.658  43.063 -4.380  -0.750 -0.017 N30 6TS 32 
6TS N6  N5  N  0 1 N N N 13.828 8.526  42.097 -2.635  -2.300 -0.135 N6  6TS 33 
6TS C9  C28 C  0 1 Y N N 12.725 11.557 40.256 0.388   -4.026 -1.319 C9  6TS 34 
6TS N10 N6  N  0 1 Y N N 13.890 12.145 39.941 1.324   -3.164 -0.973 N10 6TS 35 
6TS N16 N7  N  0 1 N N N 20.814 13.293 40.439 6.448   0.886  0.598  N16 6TS 36 
6TS C17 C29 C  0 1 N N N 21.870 13.786 39.771 7.728   0.580  0.307  C17 6TS 37 
6TS O18 O2  O  0 1 N N N 22.049 13.685 38.573 7.989   -0.462 -0.262 O18 6TS 38 
6TS O19 O3  O  0 1 N N N 22.704 14.410 40.623 8.717   1.427  0.647  O19 6TS 39 
6TS C20 C30 C  0 1 N N R 23.907 15.025 40.073 10.071  1.033  0.302  C20 6TS 40 
6TS C29 C31 C  0 1 Y N N 15.036 10.349 41.046 -0.289  -1.699 -0.056 C29 6TS 41 
6TS CL1 CL1 CL 0 0 N N N 9.741  5.960  45.237 -4.527  3.180  -0.424 CL1 6TS 42 
6TS H44 H1  H  0 1 N N N 12.278 5.110  44.384 -1.913  2.029  -0.720 H44 6TS 43 
6TS H46 H2  H  0 1 N N N 11.694 9.935  41.194 -1.701  -4.487 -1.345 H46 6TS 44 
6TS H49 H3  H  0 1 N N N 18.626 13.491 38.280 3.868   1.506  0.178  H49 6TS 45 
6TS H48 H4  H  0 1 N N N 18.640 14.315 39.876 4.029   0.687  1.750  H48 6TS 46 
6TS H50 H5  H  0 1 N N N 19.436 11.727 40.498 5.531   -0.996 0.719  H50 6TS 47 
6TS H51 H6  H  0 1 N N N 20.207 12.018 38.902 5.369   -0.177 -0.853 H51 6TS 48 
6TS H53 H7  H  0 1 N N N 24.918 13.504 41.198 10.519  2.025  2.166  H53 6TS 49 
6TS H54 H8  H  0 1 N N N 26.002 14.660 40.352 11.587  2.480  0.820  H54 6TS 50 
6TS H56 H9  H  0 1 N N N 24.359 15.779 42.556 12.567  1.004  2.646  H56 6TS 51 
6TS H55 H10 H  0 1 N N N 25.604 14.572 43.028 11.530  -0.280 2.036  H55 6TS 52 
6TS H58 H11 H  0 1 N N N 27.101 16.183 41.457 13.493  1.113  0.262  H58 6TS 53 
6TS H57 H12 H  0 1 N N N 26.898 16.398 43.228 13.971  -0.217 1.330  H57 6TS 54 
6TS H59 H13 H  0 1 N N N 25.990 18.503 42.834 12.808  -1.835 -0.110 H59 6TS 55 
6TS H60 H14 H  0 1 N N N 25.017 19.303 40.925 11.687  -0.946 -2.083 H60 6TS 56 
6TS H61 H15 H  0 1 N N N 25.673 16.822 39.438 12.535  1.696  -0.687 H61 6TS 57 
6TS H62 H16 H  0 1 N N N 24.565 18.146 38.941 12.139  1.532  -2.416 H62 6TS 58 
6TS H64 H17 H  0 1 N N N 23.163 16.835 40.952 10.303  2.643  -1.139 H64 6TS 59 
6TS H63 H18 H  0 1 N N N 22.902 16.697 39.180 9.778   1.094  -1.850 H63 6TS 60 
6TS H66 H19 H  0 1 N N N 8.903  8.306  44.527 -6.549  1.639  -0.009 H66 6TS 61 
6TS H68 H20 H  0 1 N N N 10.484 13.308 43.978 -7.003  -3.275 2.095  H68 6TS 62 
6TS H69 H21 H  0 1 N N N 8.497  13.764 42.610 -9.406  -3.144 1.591  H69 6TS 63 
6TS H70 H22 H  0 1 N N N 7.035  11.923 41.902 -10.317 -1.191 0.404  H70 6TS 64 
6TS H72 H23 H  0 1 N N N 5.730  7.821  41.424 -10.145 3.353  -0.886 H72 6TS 65 
6TS H75 H24 H  0 1 N N N 4.732  7.770  42.917 -10.848 2.161  -2.005 H75 6TS 66 
6TS H74 H25 H  0 1 N N N 5.281  5.511  42.126 -12.100 3.093  0.618  H74 6TS 67 
6TS H73 H26 H  0 1 N N N 7.032  5.898  42.229 -12.610 3.595  -1.012 H73 6TS 68 
6TS H1  H27 H  0 1 N N N 6.034  5.847  43.721 -12.802 1.901  -0.502 H1  6TS 69 
6TS H71 H28 H  0 1 N N N 7.169  9.309  41.473 -8.404  1.342  -1.123 H71 6TS 70 
6TS H67 H29 H  0 1 N N N 11.028 11.012 44.648 -5.495  -1.455 1.409  H67 6TS 71 
6TS H45 H30 H  0 1 N N N 14.687 8.015  42.060 -3.244  -3.016 0.104  H45 6TS 72 
6TS H47 H31 H  0 1 N N N 11.805 12.030 39.945 0.668   -4.944 -1.816 H47 6TS 73 
6TS H52 H32 H  0 1 N N N 20.736 13.479 41.418 6.240   1.717  1.052  H52 6TS 74 
6TS H21 H33 H  0 1 N N N 24.072 14.653 39.051 10.155  -0.054 0.322  H21 6TS 75 
6TS H65 H34 H  0 1 N N N 15.970 9.896  41.343 -0.526  -0.771 0.441  H65 6TS 76 
# 
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 
6TS O18 C17 DOUB N N 1  
6TS C14 C13 SING N N 2  
6TS C14 C15 SING N N 3  
6TS C13 C12 TRIP N N 4  
6TS C27 C28 SING N N 5  
6TS C27 C26 SING N N 6  
6TS C17 N16 SING N N 7  
6TS C17 O19 SING N N 8  
6TS C15 N16 SING N N 9  
6TS N10 C9  DOUB Y N 10 
6TS N10 C11 SING Y N 11 
6TS C12 C11 SING N N 12 
6TS C28 C20 SING N N 13 
6TS C20 O19 SING N N 14 
6TS C20 C22 SING N N 15 
6TS C9  C8  SING Y N 16 
6TS C11 C29 DOUB Y N 17 
6TS C26 C25 DOUB N Z 18 
6TS C22 C23 SING N N 19 
6TS C8  C7  DOUB Y N 20 
6TS C29 C7  SING Y N 21 
6TS C7  N6  SING N N 22 
6TS C25 C24 SING N N 23 
6TS N6  C5  SING N N 24 
6TS C24 C23 SING N N 25 
6TS N39 C38 SING N N 26 
6TS N39 C40 SING N N 27 
6TS C42 C43 SING N N 28 
6TS C42 C40 SING N N 29 
6TS C37 C38 DOUB Y N 30 
6TS C37 C36 SING Y N 31 
6TS C5  N30 DOUB Y N 32 
6TS C5  N4  SING Y N 33 
6TS C38 C33 SING Y N 34 
6TS C36 C35 DOUB Y N 35 
6TS N30 C31 SING Y N 36 
6TS C40 O41 DOUB N N 37 
6TS N4  C3  DOUB Y N 38 
6TS C33 N32 SING N N 39 
6TS C33 C34 DOUB Y N 40 
6TS C35 C34 SING Y N 41 
6TS C31 N32 SING N N 42 
6TS C31 C2  DOUB Y N 43 
6TS C3  C2  SING Y N 44 
6TS C2  CL1 SING N N 45 
6TS C3  H44 SING N N 46 
6TS C8  H46 SING N N 47 
6TS C14 H49 SING N N 48 
6TS C14 H48 SING N N 49 
6TS C15 H50 SING N N 50 
6TS C15 H51 SING N N 51 
6TS C22 H53 SING N N 52 
6TS C22 H54 SING N N 53 
6TS C23 H56 SING N N 54 
6TS C23 H55 SING N N 55 
6TS C24 H58 SING N N 56 
6TS C24 H57 SING N N 57 
6TS C25 H59 SING N N 58 
6TS C26 H60 SING N N 59 
6TS C27 H61 SING N N 60 
6TS C27 H62 SING N N 61 
6TS C28 H64 SING N N 62 
6TS C28 H63 SING N N 63 
6TS N32 H66 SING N N 64 
6TS C35 H68 SING N N 65 
6TS C36 H69 SING N N 66 
6TS C37 H70 SING N N 67 
6TS C42 H72 SING N N 68 
6TS C42 H75 SING N N 69 
6TS C43 H74 SING N N 70 
6TS C43 H73 SING N N 71 
6TS C43 H1  SING N N 72 
6TS N39 H71 SING N N 73 
6TS C34 H67 SING N N 74 
6TS N6  H45 SING N N 75 
6TS C9  H47 SING N N 76 
6TS N16 H52 SING N N 77 
6TS C20 H21 SING N N 78 
6TS C29 H65 SING N N 79 
# 
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 
6TS InChI            InChI                1.03  
;InChI=1S/C31H34ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h3-4,8-9,15-17,19-21,24H,2,5-7,11,13-14,18H2,1H3,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1
;
6TS InChIKey         InChI                1.03  DLZIOTBNYZNPPK-YJMIJIGASA-N 
6TS SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl" 
6TS SMILES           CACTVS               3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl" 
6TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4)Cl" 
6TS SMILES           "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)OC4CCCC=CCC4)Cl" 
# 
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 
6TS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6TS "Create component" 2016-06-22 EBI  
6TS "Initial release"  2016-08-31 RCSB 
# 
