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 #