data_KA6
# 
_chem_comp.id                                    KA6 
_chem_comp.name                                  "1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        424.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KA6 
_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        5SJZ 
_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 
KA6 C02 C1  C 0 1 N N N 91.666 -4.333  14.985 -5.877 0.814  -0.016 C02 KA6 1  
KA6 C05 C2  C 0 1 N N N 93.607 -3.403  13.197 -4.872 3.530  -0.144 C05 KA6 2  
KA6 C06 C3  C 0 1 N N N 93.993 -4.073  14.456 -4.621 2.688  1.113  C06 KA6 3  
KA6 C07 C4  C 0 1 N N N 92.689 -14.755 6.036  8.780  -0.139 0.388  C07 KA6 4  
KA6 C11 C5  C 0 1 N N N 92.269 -14.127 7.328  7.319  -0.608 0.565  C11 KA6 5  
KA6 C13 C6  C 0 1 Y N N 93.559 -10.023 12.684 0.854  -0.812 -0.054 C13 KA6 6  
KA6 C15 C7  C 0 1 Y N N 95.517 -10.819 11.354 2.162  0.561  -1.510 C15 KA6 7  
KA6 C16 C8  C 0 1 Y N N 92.665 -10.693 11.826 1.947  -0.980 0.771  C16 KA6 8  
KA6 C17 C9  C 0 1 Y N N 93.270 -11.502 10.756 3.159  -0.359 0.433  C17 KA6 9  
KA6 C20 C10 C 0 1 Y N N 93.668 -12.770 9.034  5.190  0.405  0.296  C20 KA6 10 
KA6 C23 C11 C 0 1 Y N N 91.514 -8.481  15.411 -2.772 -1.675 -0.072 C23 KA6 11 
KA6 C24 C12 C 0 1 Y N N 92.046 -7.255  15.667 -3.775 -0.996 0.618  C24 KA6 12 
KA6 C25 C13 C 0 1 Y N N 91.479 -6.838  16.855 -4.844 -1.893 0.786  C25 KA6 13 
KA6 C27 C14 C 0 1 N N N 89.984 -10.041 16.487 -2.506 -3.999 -0.998 C27 KA6 14 
KA6 C28 C15 C 0 1 N N N 91.811 -9.384  14.210 -1.461 -1.133 -0.472 C28 KA6 15 
KA6 N01 N1  N 0 1 N N N 92.941 -4.948  14.843 -4.700 1.266  0.742  N01 KA6 16 
KA6 C03 C16 C 0 1 N N N 91.334 -3.665  13.678 -6.067 1.747  -1.217 C03 KA6 17 
KA6 O04 O1  O 0 1 N N N 92.387 -2.725  13.449 -6.088 3.102  -0.762 O04 KA6 18 
KA6 C08 C17 C 0 1 N N N 94.148 -14.928 6.188  8.676  1.260  -0.255 C08 KA6 19 
KA6 C09 C18 C 0 1 N N N 94.651 -13.801 7.097  7.162  1.518  -0.412 C09 KA6 20 
KA6 N10 N2  N 0 1 N N N 93.468 -13.590 7.878  6.526  0.647  0.609  N10 KA6 21 
KA6 N12 N3  N 0 1 N N N 93.123 -9.260  13.758 -0.364 -1.412 0.260  N12 KA6 22 
KA6 C14 C19 C 0 1 Y N N 94.964 -10.084 12.479 0.981  -0.022 -1.214 C14 KA6 23 
KA6 N18 N4  N 0 1 Y N N 94.632 -11.584 10.553 3.241  0.399  -0.701 N18 KA6 24 
KA6 N19 N5  N 0 1 Y N N 94.906 -12.362 9.434  4.559  0.875  -0.760 N19 KA6 25 
KA6 N21 N6  N 0 1 Y N N 92.631 -12.275 9.802  4.355  -0.338 1.017  N21 KA6 26 
KA6 N22 N7  N 0 1 Y N N 90.715 -8.812  16.421 -3.230 -2.934 -0.300 N22 KA6 27 
KA6 N26 N8  N 0 1 Y N N 90.639 -7.772  17.357 -4.518 -3.034 0.238  N26 KA6 28 
KA6 C29 C20 C 0 1 N N N 92.960 -6.362  14.874 -3.723 0.404  1.087  C29 KA6 29 
KA6 O30 O2  O 0 1 N N N 93.960 -6.868  14.379 -2.800 0.778  1.783  O30 KA6 30 
KA6 O31 O3  O 0 1 N N N 90.967 -10.119 13.677 -1.370 -0.434 -1.463 O31 KA6 31 
KA6 H33 H1  H 0 1 N N N 90.907 -5.094  15.221 -5.719 -0.207 -0.366 H33 KA6 32 
KA6 H32 H2  H 0 1 N N N 91.698 -3.585  15.791 -6.761 0.851  0.621  H32 KA6 33 
KA6 H37 H3  H 0 1 N N N 93.468 -4.148  12.399 -4.955 4.581  0.133  H37 KA6 34 
KA6 H36 H4  H 0 1 N N N 94.384 -2.685  12.897 -4.043 3.401  -0.840 H36 KA6 35 
KA6 H39 H5  H 0 1 N N N 94.157 -3.321  15.241 -3.631 2.909  1.511  H39 KA6 36 
KA6 H38 H6  H 0 1 N N N 94.917 -4.649  14.301 -5.378 2.915  1.864  H38 KA6 37 
KA6 H41 H7  H 0 1 N N N 92.459 -14.095 5.186  9.276  -0.075 1.356  H41 KA6 38 
KA6 H40 H8  H 0 1 N N N 92.192 -15.726 5.892  9.319  -0.819 -0.271 H40 KA6 39 
KA6 H47 H9  H 0 1 N N N 91.533 -13.329 7.150  7.012  -1.222 -0.282 H47 KA6 40 
KA6 H46 H10 H 0 1 N N N 91.837 -14.881 8.003  7.208  -1.163 1.496  H46 KA6 41 
KA6 H50 H11 H 0 1 N N N 96.574 -10.783 11.134 2.250  1.164  -2.402 H50 KA6 42 
KA6 H51 H12 H 0 1 N N N 91.594 -10.617 11.947 1.870  -1.582 1.666  H51 KA6 43 
KA6 H52 H13 H 0 1 N N N 91.681 -5.886  17.324 -5.778 -1.675 1.283  H52 KA6 44 
KA6 H54 H14 H 0 1 N N N 89.352 -10.044 17.387 -1.853 -4.516 -0.294 H54 KA6 45 
KA6 H53 H15 H 0 1 N N N 89.350 -10.139 15.593 -3.218 -4.708 -1.420 H53 KA6 46 
KA6 H55 H16 H 0 1 N N N 90.689 -10.885 16.531 -1.906 -3.566 -1.798 H55 KA6 47 
KA6 H34 H17 H 0 1 N N N 91.298 -4.406  12.866 -5.243 1.611  -1.918 H34 KA6 48 
KA6 H35 H18 H 0 1 N N N 90.366 -3.148  13.746 -7.010 1.515  -1.713 H35 KA6 49 
KA6 H43 H19 H 0 1 N N N 94.365 -15.905 6.645  9.123  2.010  0.398  H43 KA6 50 
KA6 H42 H20 H 0 1 N N N 94.638 -14.866 5.205  9.165  1.266  -1.229 H42 KA6 51 
KA6 H44 H21 H 0 1 N N N 95.502 -14.121 7.717  6.933  2.565  -0.216 H44 KA6 52 
KA6 H45 H22 H 0 1 N N N 94.931 -12.905 6.524  6.831  1.237  -1.412 H45 KA6 53 
KA6 H48 H23 H 0 1 N N N 93.749 -8.622  14.207 -0.423 -2.030 1.005  H48 KA6 54 
KA6 H49 H24 H 0 1 N N N 95.627 -9.579  13.166 0.132  0.116  -1.867 H49 KA6 55 
# 
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 
KA6 N01 C02 SING N N 1  
KA6 C02 C03 SING N N 2  
KA6 C03 O04 SING N N 3  
KA6 O04 C05 SING N N 4  
KA6 N01 C06 SING N N 5  
KA6 C05 C06 SING N N 6  
KA6 C07 C08 SING N N 7  
KA6 C08 C09 SING N N 8  
KA6 C09 N10 SING N N 9  
KA6 C07 C11 SING N N 10 
KA6 N10 C11 SING N N 11 
KA6 N12 C13 SING N N 12 
KA6 C13 C14 SING Y N 13 
KA6 C14 C15 DOUB Y N 14 
KA6 C13 C16 DOUB Y N 15 
KA6 C16 C17 SING Y N 16 
KA6 C15 N18 SING Y N 17 
KA6 C17 N18 SING Y N 18 
KA6 N18 N19 SING Y N 19 
KA6 N10 C20 SING N N 20 
KA6 N19 C20 DOUB Y N 21 
KA6 C17 N21 DOUB Y N 22 
KA6 C20 N21 SING Y N 23 
KA6 N22 C23 SING Y N 24 
KA6 C23 C24 DOUB Y N 25 
KA6 C24 C25 SING Y N 26 
KA6 N22 N26 SING Y N 27 
KA6 C25 N26 DOUB Y N 28 
KA6 N22 C27 SING N N 29 
KA6 N12 C28 SING N N 30 
KA6 C23 C28 SING N N 31 
KA6 N01 C29 SING N N 32 
KA6 C24 C29 SING N N 33 
KA6 C29 O30 DOUB N N 34 
KA6 C28 O31 DOUB N N 35 
KA6 C02 H33 SING N N 36 
KA6 C02 H32 SING N N 37 
KA6 C05 H37 SING N N 38 
KA6 C05 H36 SING N N 39 
KA6 C06 H39 SING N N 40 
KA6 C06 H38 SING N N 41 
KA6 C07 H41 SING N N 42 
KA6 C07 H40 SING N N 43 
KA6 C11 H47 SING N N 44 
KA6 C11 H46 SING N N 45 
KA6 C15 H50 SING N N 46 
KA6 C16 H51 SING N N 47 
KA6 C25 H52 SING N N 48 
KA6 C27 H54 SING N N 49 
KA6 C27 H53 SING N N 50 
KA6 C27 H55 SING N N 51 
KA6 C03 H34 SING N N 52 
KA6 C03 H35 SING N N 53 
KA6 C08 H43 SING N N 54 
KA6 C08 H42 SING N N 55 
KA6 C09 H44 SING N N 56 
KA6 C09 H45 SING N N 57 
KA6 N12 H48 SING N N 58 
KA6 C14 H49 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 
KA6 SMILES           ACDLabs              12.01 "O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCCC1)N1CCOCC1"                                                                                                              
KA6 InChI            InChI                1.03  "InChI=1S/C20H24N8O3/c1-25-17(15(13-21-25)19(30)26-8-10-31-11-9-26)18(29)22-14-4-7-28-16(12-14)23-20(24-28)27-5-2-3-6-27/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,29)" 
KA6 InChIKey         InChI                1.03  CYTHALBFRRATMJ-UHFFFAOYSA-N                                                                                                                                        
KA6 SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5"                                                                                                              
KA6 SMILES           CACTVS               3.385 "Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5"                                                                                                              
KA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5"                                                                                                          
KA6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5"                                                                                                          
# 
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 
KA6 "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
KA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-4-morpholin-4-ylcarbonyl-~{N}-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KA6 "Create component" 2022-02-03 RCSB 
KA6 "Initial release"  2022-10-12 RCSB 
# 
