data_0KO # _chem_comp.id 0KO _chem_comp.name "4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N9 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-06 _chem_comp.pdbx_modified_date 2012-05-11 _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 485.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KO _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 4DK5 _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 0KO C31 C31 C 0 1 N N N 28.856 11.684 20.695 -3.929 6.373 -0.228 C31 0KO 1 0KO O30 O30 O 0 1 N N N 27.959 12.338 19.786 -4.769 5.405 0.403 O30 0KO 2 0KO C27 C27 C 0 1 Y N N 26.816 12.773 20.388 -4.401 4.103 0.293 C27 0KO 3 0KO C28 C28 C 0 1 Y N N 25.873 13.454 19.618 -5.182 3.117 0.882 C28 0KO 4 0KO C29 C29 C 0 1 Y N N 24.699 13.892 20.220 -4.799 1.793 0.764 C29 0KO 5 0KO N26 N26 N 0 1 Y N N 26.593 12.547 21.699 -3.306 3.789 -0.378 N26 0KO 6 0KO C25 C25 C 0 1 Y N N 25.488 12.961 22.299 -2.909 2.538 -0.512 C25 0KO 7 0KO C24 C24 C 0 1 Y N N 24.509 13.648 21.585 -3.635 1.500 0.054 C24 0KO 8 0KO N7 N7 N 0 1 N N N 23.406 14.043 22.220 -3.208 0.174 -0.092 N7 0KO 9 0KO C2 C2 C 0 1 Y N N 22.856 15.252 22.066 -1.941 -0.096 -0.584 C2 0KO 10 0KO N1 N1 N 0 1 Y N N 23.494 16.219 21.369 -1.185 0.894 -1.033 N1 0KO 11 0KO C6 C6 C 0 1 Y N N 22.977 17.422 21.189 0.026 0.681 -1.509 C6 0KO 12 0KO C5 C5 C 0 1 Y N N 21.736 17.729 21.744 0.560 -0.593 -1.562 C5 0KO 13 0KO C9 C9 C 0 1 N N N 21.143 19.123 21.543 1.946 -0.813 -2.111 C9 0KO 14 0KO N10 N10 N 0 1 N N N 20.411 19.108 20.273 2.926 -0.715 -1.021 N10 0KO 15 0KO C15 C15 C 0 1 N N N 20.816 20.231 19.409 2.971 0.647 -0.474 C15 0KO 16 0KO C14 C14 C 0 1 N N N 20.110 20.058 18.059 3.865 0.666 0.770 C14 0KO 17 0KO C11 C11 C 0 1 N N N 18.962 19.144 20.541 4.255 -1.155 -1.466 C11 0KO 18 0KO C12 C12 C 0 1 N N N 18.258 18.882 19.212 5.201 -1.211 -0.262 C12 0KO 19 0KO N13 N13 N 0 1 N N N 18.645 19.942 18.257 5.173 0.094 0.415 N13 0KO 20 0KO S16 S16 S 0 1 N N N 17.923 19.688 16.806 6.576 0.899 0.769 S16 0KO 21 0KO C32 C32 C 0 1 N N N 16.995 21.147 16.368 7.030 0.312 2.424 C32 0KO 22 0KO O34 O34 O 0 1 N N N 16.986 18.503 16.852 7.504 0.429 -0.200 O34 0KO 23 0KO O33 O33 O 0 1 N N N 18.983 19.442 15.771 6.194 2.267 0.813 O33 0KO 24 0KO C4 C4 C 0 1 Y N N 21.041 16.762 22.475 -0.188 -1.665 -1.106 C4 0KO 25 0KO C3 C3 C 0 1 Y N N 21.607 15.501 22.631 -1.466 -1.416 -0.600 C3 0KO 26 0KO C8 C8 C 0 1 Y N N 20.962 14.515 23.374 -2.305 -2.524 -0.094 C8 0KO 27 0KO N21 N21 N 0 1 Y N N 19.670 14.619 23.727 -3.497 -2.269 0.438 N21 0KO 28 0KO N17 N17 N 0 1 Y N N 21.666 13.448 23.783 -1.871 -3.782 -0.176 N17 0KO 29 0KO C18 C18 C 0 1 Y N N 21.085 12.490 24.515 -2.620 -4.772 0.276 C18 0KO 30 0KO C22 C22 C 0 1 N N N 21.912 11.292 24.958 -2.125 -6.192 0.182 C22 0KO 31 0KO N19 N19 N 0 1 Y N N 19.792 12.592 24.855 -3.802 -4.520 0.810 N19 0KO 32 0KO C20 C20 C 0 1 Y N N 19.087 13.660 24.466 -4.246 -3.268 0.891 C20 0KO 33 0KO N23 N23 N 0 1 N N N 17.808 13.761 24.811 -5.483 -3.008 1.445 N23 0KO 34 0KO H1 H1 H 0 1 N N N 29.755 11.357 20.152 -3.883 6.172 -1.298 H1 0KO 35 0KO H2 H2 H 0 1 N N N 29.144 12.384 21.493 -4.336 7.371 -0.063 H2 0KO 36 0KO H3 H3 H 0 1 N N N 28.357 10.809 21.137 -2.926 6.316 0.196 H3 0KO 37 0KO H4 H4 H 0 1 N N N 26.052 13.638 18.569 -6.077 3.381 1.425 H4 0KO 38 0KO H5 H5 H 0 1 N N N 23.947 14.411 19.645 -5.386 1.005 1.211 H5 0KO 39 0KO H6 H6 H 0 1 N N N 25.344 12.764 23.351 -2.009 2.319 -1.067 H6 0KO 40 0KO H7 H7 H 0 1 N N N 22.965 13.400 22.846 -3.799 -0.555 0.152 H7 0KO 41 0KO H8 H8 H 0 1 N N N 23.513 18.163 20.615 0.611 1.517 -1.865 H8 0KO 42 0KO H9 H9 H 0 1 N N N 21.948 19.872 21.505 2.005 -1.803 -2.565 H9 0KO 43 0KO H10 H10 H 0 1 N N N 20.458 19.363 22.369 2.164 -0.055 -2.864 H10 0KO 44 0KO H12 H12 H 0 1 N N N 21.907 20.219 19.266 3.378 1.327 -1.224 H12 0KO 45 0KO H13 H13 H 0 1 N N N 20.517 21.184 19.869 1.964 0.965 -0.204 H13 0KO 46 0KO H14 H14 H 0 1 N N N 20.483 19.147 17.568 3.994 1.692 1.113 H14 0KO 47 0KO H15 H15 H 0 1 N N N 20.323 20.930 17.424 3.407 0.069 1.559 H15 0KO 48 0KO H16 H16 H 0 1 N N N 18.674 20.131 20.933 4.179 -2.145 -1.915 H16 0KO 49 0KO H17 H17 H 0 1 N N N 18.693 18.366 21.271 4.643 -0.451 -2.202 H17 0KO 50 0KO H18 H18 H 0 1 N N N 17.168 18.897 19.361 4.871 -1.988 0.427 H18 0KO 51 0KO H19 H19 H 0 1 N N N 18.561 17.900 18.819 6.214 -1.428 -0.602 H19 0KO 52 0KO H20 H20 H 0 1 N N N 16.218 21.329 17.125 7.954 0.795 2.740 H20 0KO 53 0KO H21 H21 H 0 1 N N N 17.672 22.012 16.323 6.234 0.554 3.127 H21 0KO 54 0KO H22 H22 H 0 1 N N N 16.522 21.000 15.386 7.176 -0.768 2.398 H22 0KO 55 0KO H23 H23 H 0 1 N N N 20.080 16.990 22.912 0.208 -2.669 -1.138 H23 0KO 56 0KO H24 H24 H 0 1 N N N 22.941 11.398 24.584 -1.568 -6.443 1.084 H24 0KO 57 0KO H25 H25 H 0 1 N N N 21.925 11.242 26.057 -2.974 -6.867 0.079 H25 0KO 58 0KO H26 H26 H 0 1 N N N 21.468 10.370 24.554 -1.474 -6.293 -0.687 H26 0KO 59 0KO H27 H27 H 0 1 N N N 17.428 14.609 24.440 -5.806 -2.096 1.504 H27 0KO 60 0KO H28 H28 H 0 1 N N N 17.301 12.981 24.445 -6.030 -3.739 1.775 H28 0KO 61 # 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 0KO O33 S16 DOUB N N 1 0KO C32 S16 SING N N 2 0KO S16 O34 DOUB N N 3 0KO S16 N13 SING N N 4 0KO C14 N13 SING N N 5 0KO C14 C15 SING N N 6 0KO N13 C12 SING N N 7 0KO C12 C11 SING N N 8 0KO C15 N10 SING N N 9 0KO C28 C29 DOUB Y N 10 0KO C28 C27 SING Y N 11 0KO O30 C27 SING N N 12 0KO O30 C31 SING N N 13 0KO C29 C24 SING Y N 14 0KO N10 C11 SING N N 15 0KO N10 C9 SING N N 16 0KO C27 N26 DOUB Y N 17 0KO C6 N1 DOUB Y N 18 0KO C6 C5 SING Y N 19 0KO N1 C2 SING Y N 20 0KO C9 C5 SING N N 21 0KO C24 N7 SING N N 22 0KO C24 C25 DOUB Y N 23 0KO N26 C25 SING Y N 24 0KO C5 C4 DOUB Y N 25 0KO C2 N7 SING N N 26 0KO C2 C3 DOUB Y N 27 0KO C4 C3 SING Y N 28 0KO C3 C8 SING N N 29 0KO C8 N21 DOUB Y N 30 0KO C8 N17 SING Y N 31 0KO N21 C20 SING Y N 32 0KO N17 C18 DOUB Y N 33 0KO C20 N23 SING N N 34 0KO C20 N19 DOUB Y N 35 0KO C18 N19 SING Y N 36 0KO C18 C22 SING N N 37 0KO C31 H1 SING N N 38 0KO C31 H2 SING N N 39 0KO C31 H3 SING N N 40 0KO C28 H4 SING N N 41 0KO C29 H5 SING N N 42 0KO C25 H6 SING N N 43 0KO N7 H7 SING N N 44 0KO C6 H8 SING N N 45 0KO C9 H9 SING N N 46 0KO C9 H10 SING N N 47 0KO C15 H12 SING N N 48 0KO C15 H13 SING N N 49 0KO C14 H14 SING N N 50 0KO C14 H15 SING N N 51 0KO C11 H16 SING N N 52 0KO C11 H17 SING N N 53 0KO C12 H18 SING N N 54 0KO C12 H19 SING N N 55 0KO C32 H20 SING N N 56 0KO C32 H21 SING N N 57 0KO C32 H22 SING N N 58 0KO C4 H23 SING N N 59 0KO C22 H24 SING N N 60 0KO C22 H25 SING N N 61 0KO C22 H26 SING N N 62 0KO N23 H27 SING N N 63 0KO N23 H28 SING N N 64 # 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 0KO SMILES ACDLabs 12.01 "O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2)Nc3ccc(OC)nc3)CC4)C" 0KO InChI InChI 1.03 "InChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)17-10-15(13-29-6-8-30(9-7-29)34(3,31)32)11-24-19(17)27-16-4-5-18(33-2)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)" 0KO InChIKey InChI 1.03 RNTFRUPRTOCGJO-UHFFFAOYSA-N 0KO SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1" 0KO SMILES CACTVS 3.370 "COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1" 0KO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C" 0KO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C" # 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 0KO "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine" 0KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[(6-methoxypyridin-3-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0KO "Create component" 2012-02-06 RCSB #