data_XYW # _chem_comp.id XYW _chem_comp.name "2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H26 F2 N6 O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2015-10-16 _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 684.756 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XYW _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 5AR8 _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 XYW C1 C1 C 0 1 N N N 67.431 -16.074 44.402 8.666 -1.047 0.097 C1 XYW 1 XYW S2 S2 S 0 1 N N N 65.693 -16.136 44.788 7.989 0.172 -1.063 S2 XYW 2 XYW O3 O3 O 0 1 N N N 64.893 -16.052 43.576 8.969 1.147 -1.390 O3 XYW 3 XYW O4 O4 O 0 1 N N N 65.393 -15.156 45.820 7.230 -0.472 -2.077 O4 XYW 4 XYW C5 C5 C 0 1 Y N N 65.475 -17.753 45.507 6.792 1.059 -0.121 C5 XYW 5 XYW C6 C6 C 0 1 Y N N 66.343 -18.777 45.182 7.166 2.190 0.581 C6 XYW 6 XYW C7 C7 C 0 1 Y N N 66.166 -20.024 45.742 6.230 2.889 1.321 C7 XYW 7 XYW C8 C8 C 0 1 Y N N 65.127 -20.241 46.622 4.918 2.458 1.362 C8 XYW 8 XYW C9 C9 C 0 1 Y N N 64.254 -19.224 46.954 4.540 1.322 0.658 C9 XYW 9 XYW N10 N10 N 0 1 N N N 63.232 -19.545 47.860 3.213 0.883 0.697 N10 XYW 10 XYW C11 C11 C 0 1 Y N N 62.221 -18.766 48.358 2.929 -0.472 0.640 C11 XYW 11 XYW N12 N12 N 0 1 Y N N 61.339 -19.412 49.143 3.929 -1.342 0.662 N12 XYW 12 XYW C13 C13 C 0 1 Y N N 60.340 -18.683 49.648 3.702 -2.646 0.610 C13 XYW 13 XYW C14 C14 C 0 1 Y N N 60.188 -17.344 49.395 2.401 -3.104 0.532 C14 XYW 14 XYW C15 C15 C 0 1 Y N N 61.144 -16.766 48.583 1.362 -2.162 0.510 C15 XYW 15 XYW N16 N16 N 0 1 Y N N 62.164 -17.463 48.056 1.667 -0.863 0.572 N16 XYW 16 XYW C17 C17 C 0 1 Y N N 61.119 -15.338 48.193 -0.041 -2.597 0.428 C17 XYW 17 XYW S18 S18 S 0 1 Y N N 62.141 -14.915 46.874 -0.619 -4.259 0.516 S18 XYW 18 XYW C19 C19 C 0 1 Y N N 61.604 -13.302 46.953 -2.232 -3.727 0.337 C19 XYW 19 XYW N20 N20 N 0 1 Y N N 60.735 -13.070 47.895 -2.282 -2.435 0.227 N20 XYW 20 XYW C21 C21 C 0 1 Y N N 60.443 -14.210 48.608 -1.134 -1.781 0.274 C21 XYW 21 XYW C22 C22 C 0 1 Y N N 59.449 -14.002 49.694 -1.036 -0.307 0.168 C22 XYW 22 XYW C23 C23 C 0 1 Y N N 59.657 -14.439 50.993 -0.094 0.273 -0.681 C23 XYW 23 XYW C24 C24 C 0 1 Y N N 58.710 -14.212 51.977 -0.004 1.647 -0.778 C24 XYW 24 XYW C25 C25 C 0 1 Y N N 57.544 -13.543 51.665 -0.846 2.453 -0.036 C25 XYW 25 XYW C26 C26 C 0 1 Y N N 57.346 -13.109 50.363 -1.789 1.885 0.813 C26 XYW 26 XYW N27 N27 N 0 1 N N N 56.178 -12.411 49.943 -2.638 2.704 1.562 N27 XYW 27 XYW S28 S28 S 0 1 N N N 55.127 -11.625 50.892 -3.378 4.002 0.848 S28 XYW 28 XYW O29 O29 O 0 1 N N N 55.925 -10.979 51.915 -4.189 4.602 1.849 O29 XYW 29 XYW O30 O30 O 0 1 N N N 54.293 -10.826 50.016 -2.363 4.706 0.145 O30 XYW 30 XYW C31 C31 C 0 1 Y N N 54.062 -12.859 51.604 -4.480 3.368 -0.371 C31 XYW 31 XYW C32 C32 C 0 1 Y N N 53.889 -12.961 52.982 -5.789 3.069 -0.034 C32 XYW 32 XYW F33 F33 F 0 1 N N N 54.533 -12.116 53.802 -6.222 3.263 1.231 F33 XYW 33 XYW C34 C34 C 0 1 Y N N 53.062 -13.915 53.539 -6.655 2.571 -0.993 C34 XYW 34 XYW C35 C35 C 0 1 Y N N 52.386 -14.797 52.718 -6.212 2.372 -2.287 C35 XYW 35 XYW C36 C36 C 0 1 Y N N 52.537 -14.719 51.347 -4.906 2.670 -2.626 C36 XYW 36 XYW C37 C37 C 0 1 Y N N 53.367 -13.759 50.812 -4.040 3.174 -1.669 C37 XYW 37 XYW F38 F38 F 0 1 N N N 53.521 -13.674 49.488 -2.765 3.470 -2.002 F38 XYW 38 XYW C39 C39 C 0 1 Y N N 58.287 -13.332 49.388 -1.890 0.506 0.913 C39 XYW 39 XYW N40 N40 N 0 1 N N N 62.071 -12.383 46.098 -3.335 -4.559 0.313 N40 XYW 40 XYW C41 C41 C 0 1 N N N 61.251 -11.183 45.827 -2.936 -5.966 0.463 C41 XYW 41 XYW C42 C42 C 0 1 N N N 60.923 -11.042 44.361 -4.189 -6.846 0.491 C42 XYW 42 XYW O43 O43 O 0 1 N N N 62.148 -11.042 43.623 -4.949 -6.622 -0.700 O43 XYW 43 XYW C44 C44 C 0 1 N N N 62.750 -12.335 43.694 -5.355 -5.262 -0.877 C44 XYW 44 XYW C45 C45 C 0 1 N N N 63.106 -12.723 45.111 -4.114 -4.366 -0.919 C45 XYW 45 XYW C46 C46 C 0 1 Y N N 64.430 -17.973 46.391 5.481 0.626 -0.089 C46 XYW 46 XYW H11C H11C H 0 0 N N N 68.016 -16.139 45.331 9.116 -0.530 0.945 H11C XYW 47 XYW H12C H12C H 0 0 N N N 67.691 -16.917 43.746 7.865 -1.696 0.451 H12C XYW 48 XYW H13C H13C H 0 0 N N N 67.659 -15.127 43.890 9.423 -1.647 -0.407 H13C XYW 49 XYW H6 H6 H 0 1 N N N 67.156 -18.602 44.493 8.191 2.529 0.551 H6 XYW 50 XYW H46 H46 H 0 1 N N N 63.754 -17.168 46.640 5.189 -0.256 -0.641 H46 XYW 51 XYW H7 H7 H 0 1 N N N 66.840 -20.830 45.492 6.525 3.772 1.868 H7 XYW 52 XYW H8 H8 H 0 1 N N N 64.994 -21.220 47.058 4.188 3.003 1.941 H8 XYW 53 XYW H10 H10 H 0 1 N N N 63.243 -20.488 48.194 2.491 1.528 0.764 H10 XYW 54 XYW H13 H13 H 0 1 N N N 59.618 -19.171 50.286 4.525 -3.344 0.628 H13 XYW 55 XYW H14 H14 H 0 1 N N N 59.368 -16.774 49.807 2.189 -4.162 0.488 H14 XYW 56 XYW H23 H23 H 0 1 N N N 60.569 -14.963 51.240 0.566 -0.354 -1.263 H23 XYW 57 XYW H39 H39 H 0 1 N N N 58.115 -12.981 48.381 -2.625 0.062 1.568 H39 XYW 58 XYW H24 H24 H 0 1 N N N 58.883 -14.557 52.986 0.727 2.093 -1.436 H24 XYW 59 XYW H25 H25 H 0 1 N N N 56.797 -13.360 52.423 -0.771 3.527 -0.115 H25 XYW 60 XYW H27 H27 H 0 1 N N N 56.506 -11.724 49.295 -2.793 2.512 2.500 H27 XYW 61 XYW H34 H34 H 0 1 N N N 52.944 -13.972 54.611 -7.676 2.337 -0.730 H34 XYW 62 XYW H35 H35 H 0 1 N N N 51.739 -15.548 53.148 -6.888 1.984 -3.035 H35 XYW 63 XYW H36 H36 H 0 1 N N N 52.009 -15.405 50.701 -4.561 2.514 -3.637 H36 XYW 64 XYW H411 H411 H 0 0 N N N 60.312 -11.259 46.395 -2.306 -6.257 -0.378 H411 XYW 65 XYW H412 H412 H 0 0 N N N 61.807 -10.292 46.154 -2.383 -6.091 1.393 H412 XYW 66 XYW H451 H451 H 0 0 N N N 64.035 -12.204 45.390 -4.420 -3.323 -0.997 H451 XYW 67 XYW H452 H452 H 0 0 N N N 63.271 -13.810 45.142 -3.502 -4.632 -1.781 H452 XYW 68 XYW H421 H421 H 0 0 N N N 60.295 -11.885 44.038 -3.896 -7.894 0.544 H421 XYW 69 XYW H422 H422 H 0 0 N N N 60.386 -10.098 44.190 -4.793 -6.591 1.361 H422 XYW 70 XYW H441 H441 H 0 0 N N N 62.045 -13.077 43.290 -5.905 -5.165 -1.813 H441 XYW 71 XYW H442 H442 H 0 0 N N N 63.667 -12.332 43.087 -5.993 -4.961 -0.046 H442 XYW 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 XYW C1 S2 SING N N 1 XYW S2 O3 DOUB N N 2 XYW S2 O4 DOUB N N 3 XYW S2 C5 SING N N 4 XYW C5 C6 SING Y N 5 XYW C5 C46 DOUB Y N 6 XYW C6 C7 DOUB Y N 7 XYW C7 C8 SING Y N 8 XYW C8 C9 DOUB Y N 9 XYW C9 N10 SING N N 10 XYW C9 C46 SING Y N 11 XYW N10 C11 SING N N 12 XYW C11 N12 SING Y N 13 XYW C11 N16 DOUB Y N 14 XYW N12 C13 DOUB Y N 15 XYW C13 C14 SING Y N 16 XYW C14 C15 DOUB Y N 17 XYW C15 N16 SING Y N 18 XYW C15 C17 SING N N 19 XYW C17 S18 SING Y N 20 XYW C17 C21 DOUB Y N 21 XYW S18 C19 SING Y N 22 XYW C19 N20 DOUB Y N 23 XYW C19 N40 SING N N 24 XYW N20 C21 SING Y N 25 XYW C21 C22 SING N N 26 XYW C22 C23 SING Y N 27 XYW C22 C39 DOUB Y N 28 XYW C23 C24 DOUB Y N 29 XYW C24 C25 SING Y N 30 XYW C25 C26 DOUB Y N 31 XYW C26 N27 SING N N 32 XYW C26 C39 SING Y N 33 XYW N27 S28 SING N N 34 XYW S28 O29 DOUB N N 35 XYW S28 O30 DOUB N N 36 XYW S28 C31 SING N N 37 XYW C31 C32 SING Y N 38 XYW C31 C37 DOUB Y N 39 XYW C32 F33 SING N N 40 XYW C32 C34 DOUB Y N 41 XYW C34 C35 SING Y N 42 XYW C35 C36 DOUB Y N 43 XYW C36 C37 SING Y N 44 XYW C37 F38 SING N N 45 XYW N40 C41 SING N N 46 XYW N40 C45 SING N N 47 XYW C41 C42 SING N N 48 XYW C42 O43 SING N N 49 XYW O43 C44 SING N N 50 XYW C44 C45 SING N N 51 XYW C1 H11C SING N N 52 XYW C1 H12C SING N N 53 XYW C1 H13C SING N N 54 XYW C6 H6 SING N N 55 XYW C46 H46 SING N N 56 XYW C7 H7 SING N N 57 XYW C8 H8 SING N N 58 XYW N10 H10 SING N N 59 XYW C13 H13 SING N N 60 XYW C14 H14 SING N N 61 XYW C23 H23 SING N N 62 XYW C39 H39 SING N N 63 XYW C24 H24 SING N N 64 XYW C25 H25 SING N N 65 XYW N27 H27 SING N N 66 XYW C34 H34 SING N N 67 XYW C35 H35 SING N N 68 XYW C36 H36 SING N N 69 XYW C41 H411 SING N N 70 XYW C41 H412 SING N N 71 XYW C45 H451 SING N N 72 XYW C45 H452 SING N N 73 XYW C42 H421 SING N N 74 XYW C42 H422 SING N N 75 XYW C44 H441 SING N N 76 XYW C44 H442 SING N N 77 # 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 XYW InChI InChI 1.03 "InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)" XYW InChIKey InChI 1.03 POWKQVBMRCSBOT-UHFFFAOYSA-N XYW SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1" XYW SMILES CACTVS 3.385 "C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1" XYW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3)N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F)F" XYW SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3)N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F)F" # 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 XYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XYW "Create component" 2015-09-24 EBI XYW "Initial release" 2015-10-21 RCSB #