data_G7K # _chem_comp.id G7K _chem_comp.name "trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 F3 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-10 _chem_comp.pdbx_modified_date 2014-01-17 _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 516.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7K _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 4L7S _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 G7K C01 C01 C 0 1 N N N 27.261 6.850 17.843 -7.175 1.418 -0.511 C01 G7K 1 G7K O05 O05 O 0 1 N N N 27.104 7.799 18.886 -7.429 0.015 -0.425 O05 G7K 2 G7K C06 C06 C 0 1 Y N N 27.119 7.357 20.161 -6.352 -0.800 -0.287 C06 G7K 3 G7K C07 C07 C 0 1 Y N N 26.411 6.186 20.453 -6.537 -2.176 -0.197 C07 G7K 4 G7K C09 C09 C 0 1 Y N N 26.403 5.738 21.765 -5.444 -3.001 -0.057 C09 G7K 5 G7K C11 C11 C 0 1 Y N N 27.054 6.481 22.749 -4.156 -2.424 -0.007 C11 G7K 6 G7K N12 N12 N 0 1 Y N N 27.196 6.225 24.112 -2.960 -3.032 0.124 N12 G7K 7 G7K C13 C13 C 0 1 Y N N 27.903 7.179 24.655 -1.908 -2.290 0.144 C13 G7K 8 G7K N14 N14 N 0 1 N N N 28.180 7.218 25.969 -0.613 -2.759 0.272 N14 G7K 9 G7K C16 C16 C 0 1 Y N N 28.962 8.125 26.681 0.457 -1.880 0.173 C16 G7K 10 G7K C17 C17 C 0 1 Y N N 29.132 8.015 28.062 1.768 -2.357 0.186 C17 G7K 11 G7K C19 C19 C 0 1 Y N N 29.981 8.964 28.624 2.802 -1.446 0.085 C19 G7K 12 G7K N20 N20 N 0 1 Y N N 30.574 9.939 27.928 2.520 -0.156 -0.021 N20 G7K 13 G7K C21 C21 C 0 1 Y N N 30.325 9.945 26.613 1.265 0.269 -0.031 C21 G7K 14 G7K N22 N22 N 0 1 N N N 30.918 10.922 25.902 1.013 1.625 -0.143 N22 G7K 15 G7K C24 C24 C 0 1 N N N 30.825 11.045 24.451 -0.368 2.114 -0.156 C24 G7K 16 G7K C26 C26 C 0 1 N N N 31.753 10.055 23.772 -0.426 3.458 -0.884 C26 G7K 17 G7K C29 C29 C 0 1 N N N 31.732 10.214 22.249 -1.869 3.969 -0.897 C29 G7K 18 G7K C32 C32 C 0 1 N N N 32.056 11.637 21.840 -2.361 4.146 0.541 C32 G7K 19 G7K O34 O34 O 0 1 N N N 31.969 11.789 20.426 -3.707 4.623 0.528 O34 G7K 20 G7K C36 C36 C 0 1 N N N 31.103 12.595 22.501 -2.302 2.801 1.268 C36 G7K 21 G7K C39 C39 C 0 1 N N N 31.144 12.454 24.018 -0.860 2.290 1.282 C39 G7K 22 G7K N42 N42 N 0 1 Y N N 29.547 9.069 25.935 0.247 -0.573 0.059 N42 G7K 23 G7K C43 C43 C 0 1 N N N 30.246 8.969 30.113 4.234 -1.914 0.095 C43 G7K 24 G7K F44 F44 F 0 1 N N N 29.320 8.051 30.835 4.497 -2.585 1.295 F44 G7K 25 G7K F45 F45 F 0 1 N N N 29.924 10.181 30.624 4.449 -2.783 -0.980 F45 G7K 26 G7K C46 C46 C 0 1 Y N N 31.710 8.812 30.471 5.153 -0.726 -0.028 C46 G7K 27 G7K C47 C47 C 0 1 Y N N 32.186 7.661 31.091 5.599 -0.077 1.109 C47 G7K 28 G7K C49 C49 C 0 1 Y N N 33.524 7.517 31.423 6.441 1.013 0.997 C49 G7K 29 G7K C51 C51 C 0 1 Y N N 34.379 8.544 31.130 6.837 1.455 -0.254 C51 G7K 30 G7K F52 F52 F 0 1 N N N 35.700 8.404 31.441 7.661 2.521 -0.364 F52 G7K 31 G7K C53 C53 C 0 1 Y N N 33.963 9.705 30.529 6.390 0.804 -1.391 C53 G7K 32 G7K C55 C55 C 0 1 Y N N 32.620 9.831 30.203 5.553 -0.289 -1.277 C55 G7K 33 G7K S57 S57 S 0 1 Y N N 28.513 8.444 23.596 -2.350 -0.596 -0.014 S57 G7K 34 G7K C58 C58 C 0 1 Y N N 27.694 7.636 22.303 -4.055 -1.033 -0.104 C58 G7K 35 G7K N59 N59 N 0 1 Y N N 27.760 8.092 21.058 -5.142 -0.279 -0.243 N59 G7K 36 G7K H1 H1 H 0 1 N N N 27.227 7.364 16.871 -6.542 1.620 -1.375 H1 G7K 37 G7K H2 H2 H 0 1 N N N 28.229 6.340 17.954 -8.118 1.953 -0.619 H2 G7K 38 G7K H3 H3 H 0 1 N N N 26.449 6.110 17.895 -6.670 1.752 0.395 H3 G7K 39 G7K H4 H4 H 0 1 N N N 25.886 5.647 19.679 -7.532 -2.594 -0.237 H4 G7K 40 G7K H5 H5 H 0 1 N N N 25.896 4.820 22.023 -5.570 -4.071 0.014 H5 G7K 41 G7K H6 H6 H 0 1 N N N 27.765 6.491 26.515 -0.452 -3.702 0.431 H6 G7K 42 G7K H7 H7 H 0 1 N N N 28.642 7.252 28.649 1.971 -3.414 0.274 H7 G7K 43 G7K H8 H8 H 0 1 N N N 31.894 10.852 26.106 1.750 2.251 -0.214 H8 G7K 44 G7K H9 H9 H 0 1 N N N 29.795 10.815 24.141 -1.004 1.394 -0.672 H9 G7K 45 G7K H10 H10 H 0 1 N N N 31.435 9.034 24.029 0.209 4.178 -0.368 H10 G7K 46 G7K H11 H11 H 0 1 N N N 32.778 10.221 24.134 -0.076 3.332 -1.908 H11 G7K 47 G7K H12 H12 H 0 1 N N N 30.731 9.953 21.875 -1.910 4.927 -1.416 H12 G7K 48 G7K H13 H13 H 0 1 N N N 32.477 9.536 21.807 -2.504 3.249 -1.413 H13 G7K 49 G7K H14 H14 H 0 1 N N N 33.077 11.871 22.175 -1.725 4.866 1.056 H14 G7K 50 G7K H15 H15 H 0 1 N N N 32.175 12.686 20.190 -4.085 4.758 1.408 H15 G7K 51 G7K H16 H16 H 0 1 N N N 31.382 13.624 22.229 -2.653 2.927 2.293 H16 G7K 52 G7K H17 H17 H 0 1 N N N 30.082 12.386 22.149 -2.938 2.081 0.753 H17 G7K 53 G7K H18 H18 H 0 1 N N N 32.151 12.718 24.374 -0.819 1.332 1.800 H18 G7K 54 G7K H19 H19 H 0 1 N N N 30.406 13.140 24.461 -0.225 3.010 1.797 H19 G7K 55 G7K H20 H20 H 0 1 N N N 31.497 6.861 31.319 5.289 -0.422 2.084 H20 G7K 56 G7K H21 H21 H 0 1 N N N 33.882 6.617 31.901 6.788 1.520 1.885 H21 G7K 57 G7K H22 H22 H 0 1 N N N 34.662 10.500 30.315 6.699 1.149 -2.367 H22 G7K 58 G7K H23 H23 H 0 1 N N N 32.273 10.739 29.731 5.207 -0.799 -2.164 H23 G7K 59 # 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 G7K C01 O05 SING N N 1 G7K O05 C06 SING N N 2 G7K C06 C07 DOUB Y N 3 G7K C06 N59 SING Y N 4 G7K O34 C32 SING N N 5 G7K C07 C09 SING Y N 6 G7K N59 C58 DOUB Y N 7 G7K C09 C11 DOUB Y N 8 G7K C32 C29 SING N N 9 G7K C32 C36 SING N N 10 G7K C29 C26 SING N N 11 G7K C58 C11 SING Y N 12 G7K C58 S57 SING Y N 13 G7K C36 C39 SING N N 14 G7K C11 N12 SING Y N 15 G7K S57 C13 SING Y N 16 G7K C26 C24 SING N N 17 G7K C39 C24 SING N N 18 G7K N12 C13 DOUB Y N 19 G7K C24 N22 SING N N 20 G7K C13 N14 SING N N 21 G7K N22 C21 SING N N 22 G7K N42 C21 DOUB Y N 23 G7K N42 C16 SING Y N 24 G7K N14 C16 SING N N 25 G7K C21 N20 SING Y N 26 G7K C16 C17 DOUB Y N 27 G7K N20 C19 DOUB Y N 28 G7K C17 C19 SING Y N 29 G7K C19 C43 SING N N 30 G7K C43 C46 SING N N 31 G7K C43 F45 SING N N 32 G7K C43 F44 SING N N 33 G7K C55 C46 DOUB Y N 34 G7K C55 C53 SING Y N 35 G7K C46 C47 SING Y N 36 G7K C53 C51 DOUB Y N 37 G7K C47 C49 DOUB Y N 38 G7K C51 C49 SING Y N 39 G7K C51 F52 SING N N 40 G7K C01 H1 SING N N 41 G7K C01 H2 SING N N 42 G7K C01 H3 SING N N 43 G7K C07 H4 SING N N 44 G7K C09 H5 SING N N 45 G7K N14 H6 SING N N 46 G7K C17 H7 SING N N 47 G7K N22 H8 SING N N 48 G7K C24 H9 SING N N 49 G7K C26 H10 SING N N 50 G7K C26 H11 SING N N 51 G7K C29 H12 SING N N 52 G7K C29 H13 SING N N 53 G7K C32 H14 SING N N 54 G7K O34 H15 SING N N 55 G7K C36 H16 SING N N 56 G7K C36 H17 SING N N 57 G7K C39 H18 SING N N 58 G7K C39 H19 SING N N 59 G7K C47 H20 SING N N 60 G7K C49 H21 SING N N 61 G7K C53 H22 SING N N 62 G7K C55 H23 SING N N 63 # 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 G7K SMILES ACDLabs 12.01 "Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5" G7K InChI InChI 1.03 "InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-" G7K InChIKey InChI 1.03 PFDUFECOJKSDAT-WKILWMFISA-N G7K SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1" G7K SMILES CACTVS 3.385 "COc1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1" G7K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F" G7K SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)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 G7K "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol" G7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[bis(fluoranyl)-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7K "Create component" 2013-07-10 RCSB G7K "Initial release" 2014-01-22 RCSB #