data_F1S # _chem_comp.id F1S _chem_comp.name "N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2012-08-03 _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 490.966 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1S _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 4F1S _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 F1S C31 C31 C 0 1 N N N 27.693 16.128 18.716 4.638 -0.507 2.624 C31 F1S 1 F1S S30 S30 S 0 1 N N N 27.354 14.722 17.671 5.260 0.278 1.112 S30 F1S 2 F1S O32 O32 O 0 1 N N N 28.299 14.705 16.508 4.473 1.413 0.780 O32 F1S 3 F1S O33 O33 O 0 1 N N N 25.939 14.783 17.168 6.679 0.351 1.135 O33 F1S 4 F1S N27 N27 N 0 1 N N N 27.543 13.331 18.498 4.927 -0.815 -0.087 N27 F1S 5 F1S C26 C26 C 0 1 Y N N 27.124 13.194 19.755 3.601 -1.120 -0.406 C26 F1S 6 F1S C25 C25 C 0 1 Y N N 25.877 13.665 20.158 2.616 -0.141 -0.337 C25 F1S 7 F1S C21 C21 C 0 1 Y N N 27.945 12.552 20.673 3.250 -2.407 -0.803 C21 F1S 8 F1S CL2 CL2 CL 0 0 N N N 29.491 11.942 20.196 4.470 -3.638 -0.900 CL2 F1S 9 F1S N22 N22 N 0 1 Y N N 27.545 12.401 21.940 2.001 -2.702 -1.105 N22 F1S 10 F1S C23 C23 C 0 1 Y N N 26.370 12.848 22.349 1.039 -1.802 -1.046 C23 F1S 11 F1S C24 C24 C 0 1 Y N N 25.491 13.504 21.488 1.310 -0.494 -0.664 C24 F1S 12 F1S N28 N28 N 0 1 N N N 24.314 13.931 21.982 0.284 0.455 -0.609 N28 F1S 13 F1S C2 C2 C 0 1 Y N N 23.598 14.956 21.485 -1.023 0.051 -0.387 C2 F1S 14 F1S N1 N1 N 0 1 Y N N 24.166 15.809 20.616 -1.312 -1.240 -0.331 N1 F1S 15 F1S C6 C6 C 0 1 Y N N 23.511 16.826 20.095 -2.541 -1.667 -0.116 C6 F1S 16 F1S C5 C5 C 0 1 Y N N 22.186 17.064 20.435 -3.586 -0.780 0.061 C5 F1S 17 F1S C15 C15 C 0 1 N N N 21.466 18.270 19.812 -4.983 -1.290 0.306 C15 F1S 18 F1S C16 C16 C 0 1 N N N 19.951 18.030 19.676 -5.426 -2.157 -0.876 C16 F1S 19 F1S C17 C17 C 0 1 N N N 19.268 19.295 19.145 -6.813 -2.735 -0.584 C17 F1S 20 F1S O18 O18 O 0 1 N N N 19.557 20.324 20.105 -6.769 -3.486 0.632 O18 F1S 21 F1S C19 C19 C 0 1 N N N 20.950 20.677 20.064 -6.406 -2.716 1.780 C19 F1S 22 F1S C20 C20 C 0 1 N N N 21.733 19.515 20.660 -5.003 -2.138 1.582 C20 F1S 23 F1S C4 C4 C 0 1 Y N N 21.550 16.222 21.339 -3.340 0.582 0.013 C4 F1S 24 F1S C3 C3 C 0 1 Y N N 22.261 15.150 21.873 -2.031 1.012 -0.216 C3 F1S 25 F1S C7 C7 C 0 1 Y N N 21.638 14.289 22.777 -1.711 2.456 -0.271 C7 F1S 26 F1S N12 N12 N 0 1 Y N N 20.366 14.470 23.161 -2.138 3.270 0.690 N12 F1S 27 F1S N8 N8 N 0 1 Y N N 22.333 13.257 23.276 -0.990 2.943 -1.280 N8 F1S 28 F1S C9 C9 C 0 1 Y N N 21.777 12.404 24.142 -0.704 4.232 -1.329 C9 F1S 29 F1S C13 C13 C 0 1 N N N 22.601 11.241 24.681 0.112 4.778 -2.473 C13 F1S 30 F1S N10 N10 N 0 1 Y N N 20.507 12.583 24.522 -1.132 5.044 -0.378 N10 F1S 31 F1S C11 C11 C 0 1 Y N N 19.806 13.618 24.033 -1.848 4.565 0.636 C11 F1S 32 F1S N14 N14 N 0 1 N N N 18.550 13.788 24.418 -2.289 5.414 1.631 N14 F1S 33 F1S H1 H1 H 0 1 N N N 26.994 16.131 19.566 5.155 -1.454 2.781 H1 F1S 34 F1S H2 H2 H 0 1 N N N 28.725 16.066 19.090 4.818 0.150 3.475 H2 F1S 35 F1S H3 H3 H 0 1 N N N 27.568 17.054 18.136 3.568 -0.690 2.526 H3 F1S 36 F1S H4 H4 H 0 1 N N N 27.074 12.625 17.968 5.653 -1.242 -0.569 H4 F1S 37 F1S H5 H5 H 0 1 N N N 25.219 14.148 19.451 2.858 0.868 -0.037 H5 F1S 38 F1S H6 H6 H 0 1 N N N 26.083 12.701 23.380 0.028 -2.084 -1.302 H6 F1S 39 F1S H7 H7 H 0 1 N N N 23.944 13.451 22.777 0.488 1.396 -0.727 H7 F1S 40 F1S H8 H8 H 0 1 N N N 24.010 17.481 19.396 -2.735 -2.729 -0.079 H8 F1S 41 F1S H9 H9 H 0 1 N N N 21.880 18.439 18.807 -5.665 -0.447 0.417 H9 F1S 42 F1S H10 H10 H 0 1 N N N 19.532 17.775 20.661 -5.468 -1.548 -1.779 H10 F1S 43 F1S H11 H11 H 0 1 N N N 19.775 17.199 18.977 -4.714 -2.971 -1.019 H11 F1S 44 F1S H12 H12 H 0 1 N N N 19.674 19.565 18.159 -7.532 -1.922 -0.482 H12 F1S 45 F1S H13 H13 H 0 1 N N N 18.182 19.140 19.064 -7.116 -3.388 -1.403 H13 F1S 46 F1S H14 H14 H 0 1 N N N 21.264 20.847 19.024 -7.119 -1.902 1.912 H14 F1S 47 F1S H15 H15 H 0 1 N N N 21.124 21.589 20.654 -6.415 -3.355 2.663 H15 F1S 48 F1S H16 H16 H 0 1 N N N 21.405 19.337 21.695 -4.283 -2.951 1.490 H16 F1S 49 F1S H17 H17 H 0 1 N N N 22.808 19.748 20.651 -4.742 -1.514 2.437 H17 F1S 50 F1S H18 H18 H 0 1 N N N 20.522 16.396 21.623 -4.140 1.295 0.148 H18 F1S 51 F1S H19 H19 H 0 1 N N N 23.611 11.274 24.246 -0.554 5.080 -3.281 H19 F1S 52 F1S H20 H20 H 0 1 N N N 22.670 11.317 25.776 0.684 5.640 -2.131 H20 F1S 53 F1S H21 H21 H 0 1 N N N 22.116 10.292 24.410 0.794 4.007 -2.832 H21 F1S 54 F1S H22 H22 H 0 1 N N N 18.168 14.594 23.966 -2.811 5.065 2.371 H22 F1S 55 F1S H23 H23 H 0 1 N N N 18.013 12.981 24.170 -2.077 6.360 1.591 H23 F1S 56 # 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 F1S O32 S30 DOUB N N 1 F1S O33 S30 DOUB N N 2 F1S S30 N27 SING N N 3 F1S S30 C31 SING N N 4 F1S N27 C26 SING N N 5 F1S C17 C16 SING N N 6 F1S C17 O18 SING N N 7 F1S C16 C15 SING N N 8 F1S C26 C25 DOUB Y N 9 F1S C26 C21 SING Y N 10 F1S C15 C5 SING N N 11 F1S C15 C20 SING N N 12 F1S C19 O18 SING N N 13 F1S C19 C20 SING N N 14 F1S C6 C5 DOUB Y N 15 F1S C6 N1 SING Y N 16 F1S C25 C24 SING Y N 17 F1S CL2 C21 SING N N 18 F1S C5 C4 SING Y N 19 F1S N1 C2 DOUB Y N 20 F1S C21 N22 DOUB Y N 21 F1S C4 C3 DOUB Y N 22 F1S C2 C3 SING Y N 23 F1S C2 N28 SING N N 24 F1S C24 N28 SING N N 25 F1S C24 C23 DOUB Y N 26 F1S C3 C7 SING N N 27 F1S N22 C23 SING Y N 28 F1S C7 N12 DOUB Y N 29 F1S C7 N8 SING Y N 30 F1S N12 C11 SING Y N 31 F1S N8 C9 DOUB Y N 32 F1S C11 N14 SING N N 33 F1S C11 N10 DOUB Y N 34 F1S C9 N10 SING Y N 35 F1S C9 C13 SING N N 36 F1S C31 H1 SING N N 37 F1S C31 H2 SING N N 38 F1S C31 H3 SING N N 39 F1S N27 H4 SING N N 40 F1S C25 H5 SING N N 41 F1S C23 H6 SING N N 42 F1S N28 H7 SING N N 43 F1S C6 H8 SING N N 44 F1S C15 H9 SING N N 45 F1S C16 H10 SING N N 46 F1S C16 H11 SING N N 47 F1S C17 H12 SING N N 48 F1S C17 H13 SING N N 49 F1S C19 H14 SING N N 50 F1S C19 H15 SING N N 51 F1S C20 H16 SING N N 52 F1S C20 H17 SING N N 53 F1S C4 H18 SING N N 54 F1S C13 H19 SING N N 55 F1S C13 H20 SING N N 56 F1S C13 H21 SING N N 57 F1S N14 H22 SING N N 58 F1S N14 H23 SING N N 59 # 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 F1S SMILES ACDLabs 12.01 "O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C" F1S InChI InChI 1.03 "InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28)" F1S InChIKey InChI 1.03 FLBPZSHGOYHCPK-UHFFFAOYSA-N F1S SMILES_CANONICAL CACTVS 3.370 "Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4" F1S SMILES CACTVS 3.370 "Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4" F1S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)Cl)NS(=O)(=O)C)C4CCOCC4" F1S SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)Cl)NS(=O)(=O)C)C4CCOCC4" # 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 F1S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide" F1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-[[3-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-5-(oxan-4-yl)pyridin-2-yl]amino]-2-chloranyl-pyridin-3-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1S "Create component" 2012-05-24 RCSB #