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 
# 
