data_JKO
# 
_chem_comp.id                                    JKO 
_chem_comp.name                                  "1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_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                        430.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKO 
_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        5SI1 
_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 
JKO C10 C1  C 0 1 Y N N 42.175 126.633 38.835 5.112  0.222  0.078  C10 JKO 1  
JKO C11 C2  C 0 1 Y N N 39.110 128.452 38.736 1.800  -0.841 -0.691 C11 JKO 2  
JKO C15 C3  C 0 1 Y N N 33.878 132.561 38.542 -4.966 -1.924 -0.842 C15 JKO 3  
JKO C16 C4  C 0 1 Y N N 38.966 129.812 38.731 0.682  -0.650 0.073  C16 JKO 4  
JKO C18 C5  C 0 1 Y N N 41.368 130.095 38.800 1.981  0.501  1.719  C18 JKO 5  
JKO C19 C6  C 0 1 Y N N 40.151 130.663 38.768 0.788  0.032  1.305  C19 JKO 6  
JKO C21 C7  C 0 1 Y N N 42.939 125.374 38.763 6.571  0.384  -0.140 C21 JKO 7  
JKO C22 C8  C 0 1 N N N 34.027 129.785 40.683 -2.555 -3.997 0.883  C22 JKO 8  
JKO C23 C9  C 0 1 Y N N 44.328 125.384 38.880 7.352  1.035  0.813  C23 JKO 9  
JKO C24 C10 C 0 1 Y N N 42.314 124.182 38.409 7.166  -0.119 -1.296 C24 JKO 10 
JKO C25 C11 C 0 1 Y N N 45.056 124.214 38.739 8.709  1.183  0.605  C25 JKO 11 
JKO C26 C12 C 0 1 Y N N 43.051 123.013 38.265 8.523  0.035  -1.493 C26 JKO 12 
JKO C27 C13 C 0 1 Y N N 44.419 123.030 38.428 9.293  0.687  -0.547 C27 JKO 13 
JKO C28 C14 C 0 1 N N N 36.304 134.007 35.035 -5.071 2.597  -1.242 C28 JKO 14 
JKO C1  C15 C 0 1 N N N 36.055 132.735 37.129 -3.940 0.427  -1.048 C1  JKO 15 
JKO O2  O1  O 0 1 N N N 37.248 132.850 37.388 -2.993 0.886  -1.656 O2  JKO 16 
JKO N3  N1  N 0 1 N N N 35.544 133.159 35.959 -4.995 1.212  -0.751 N3  JKO 17 
JKO C4  C16 C 0 1 Y N N 35.397 130.981 38.902 -2.908 -1.655 0.033  C4  JKO 18 
JKO C5  C17 C 0 1 Y N N 35.146 132.130 38.130 -3.935 -0.992 -0.635 C5  JKO 19 
JKO C6  C18 C 0 1 Y N N 40.403 127.882 38.769 3.038  -0.352 -0.233 C6  JKO 20 
JKO N7  N2  N 0 1 Y N N 40.784 126.608 38.779 4.256  -0.393 -0.755 N7  JKO 21 
JKO C8  C19 C 0 1 N N N 36.517 130.037 38.965 -1.622 -1.076 0.461  C8  JKO 22 
JKO N9  N3  N 0 1 Y N N 41.510 128.722 38.807 3.105  0.311  0.966  N9  JKO 23 
JKO N12 N4  N 0 1 Y N N 34.315 130.825 39.703 -3.318 -2.938 0.219  N12 JKO 24 
JKO N13 N5  N 0 1 Y N N 33.368 131.779 39.476 -4.597 -3.070 -0.333 N13 JKO 25 
JKO C14 C20 C 0 1 Y N N 42.632 127.923 38.823 4.414  0.665  1.159  C14 JKO 26 
JKO N17 N6  N 0 1 N N N 37.764 130.541 38.706 -0.554 -1.125 -0.361 N17 JKO 27 
JKO O20 O2  O 0 1 N N N 36.318 128.850 39.220 -1.523 -0.553 1.554  O20 JKO 28 
JKO C29 C21 C 0 1 N N N 36.375 133.340 33.690 -5.384 3.515  -0.055 C29 JKO 29 
JKO O30 O3  O 0 1 N N N 35.078 133.072 33.184 -6.537 3.020  0.631  O30 JKO 30 
JKO C31 C22 C 0 1 N N N 34.229 132.797 35.424 -6.104 0.709  0.075  C31 JKO 31 
JKO C32 C23 C 0 1 N N N 34.400 132.186 34.062 -6.367 1.719  1.198  C32 JKO 32 
JKO H33 H1  H 0 1 N N N 38.238 127.815 38.715 1.734  -1.361 -1.635 H33 JKO 33 
JKO H35 H2  H 0 1 N N N 33.377 133.430 38.143 -5.907 -1.725 -1.334 H35 JKO 34 
JKO H37 H3  H 0 1 N N N 42.248 130.721 38.821 2.052  1.022  2.662  H37 JKO 35 
JKO H38 H4  H 0 1 N N N 40.051 131.738 38.770 -0.091 0.186  1.913  H38 JKO 36 
JKO H40 H5  H 0 1 N N N 33.026 129.949 41.109 -2.848 -4.053 1.931  H40 JKO 37 
JKO H39 H6  H 0 1 N N N 34.060 128.801 40.193 -2.759 -4.951 0.397  H39 JKO 38 
JKO H41 H7  H 0 1 N N N 34.778 129.820 41.486 -1.490 -3.775 0.815  H41 JKO 39 
JKO H42 H8  H 0 1 N N N 44.841 126.312 39.082 6.898  1.424  1.712  H42 JKO 40 
JKO H43 H9  H 0 1 N N N 41.247 124.165 38.245 6.565  -0.628 -2.035 H43 JKO 41 
JKO H44 H10 H 0 1 N N N 46.128 124.228 38.873 9.315  1.688  1.342  H44 JKO 42 
JKO H45 H11 H 0 1 N N N 42.550 122.087 38.024 8.985  -0.354 -2.389 H45 JKO 43 
JKO H46 H12 H 0 1 N N N 44.990 122.121 38.313 10.354 0.805  -0.706 H46 JKO 44 
JKO H47 H13 H 0 1 N N N 35.804 134.982 34.935 -4.116 2.882  -1.685 H47 JKO 45 
JKO H48 H14 H 0 1 N N N 37.322 134.155 35.425 -5.861 2.679  -1.988 H48 JKO 46 
JKO H34 H15 H 0 1 N N N 43.662 128.248 38.826 4.817  1.195  2.010  H34 JKO 47 
JKO H36 H16 H 0 1 N N N 37.825 131.513 38.479 -0.646 -1.490 -1.255 H36 JKO 48 
JKO H49 H17 H 0 1 N N N 36.905 134.001 32.989 -4.534 3.531  0.627  H49 JKO 49 
JKO H50 H18 H 0 1 N N N 36.925 132.393 33.787 -5.581 4.524  -0.417 H50 JKO 50 
JKO H52 H19 H 0 1 N N N 33.746 132.071 36.095 -6.999 0.601  -0.538 H52 JKO 51 
JKO H51 H20 H 0 1 N N N 33.603 133.698 35.347 -5.834 -0.255 0.505  H51 JKO 52 
JKO H53 H21 H 0 1 N N N 33.409 131.956 33.645 -5.520 1.729  1.885  H53 JKO 53 
JKO H54 H22 H 0 1 N N N 34.983 131.258 34.156 -7.271 1.436  1.738  H54 JKO 54 
# 
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 
JKO C1  O2  DOUB N N 1  
JKO C1  N3  SING N N 2  
JKO C1  C5  SING N N 3  
JKO N3  C31 SING N N 4  
JKO N3  C28 SING N N 5  
JKO C4  C8  SING N N 6  
JKO C4  C5  DOUB Y N 7  
JKO C4  N12 SING Y N 8  
JKO C5  C15 SING Y N 9  
JKO C6  C11 SING Y N 10 
JKO C6  N7  DOUB Y N 11 
JKO C6  N9  SING Y N 12 
JKO N7  C10 SING Y N 13 
JKO C8  N17 SING N N 14 
JKO C8  O20 DOUB N N 15 
JKO N9  C14 SING Y N 16 
JKO N9  C18 SING Y N 17 
JKO C10 C14 DOUB Y N 18 
JKO C10 C21 SING N N 19 
JKO C11 C16 DOUB Y N 20 
JKO N12 N13 SING Y N 21 
JKO N12 C22 SING N N 22 
JKO N13 C15 DOUB Y N 23 
JKO C16 N17 SING N N 24 
JKO C16 C19 SING Y N 25 
JKO C18 C19 DOUB Y N 26 
JKO C21 C24 DOUB Y N 27 
JKO C21 C23 SING Y N 28 
JKO C23 C25 DOUB Y N 29 
JKO C24 C26 SING Y N 30 
JKO C25 C27 SING Y N 31 
JKO C26 C27 DOUB Y N 32 
JKO C28 C29 SING N N 33 
JKO C29 O30 SING N N 34 
JKO O30 C32 SING N N 35 
JKO C31 C32 SING N N 36 
JKO C11 H33 SING N N 37 
JKO C15 H35 SING N N 38 
JKO C18 H37 SING N N 39 
JKO C19 H38 SING N N 40 
JKO C22 H40 SING N N 41 
JKO C22 H39 SING N N 42 
JKO C22 H41 SING N N 43 
JKO C23 H42 SING N N 44 
JKO C24 H43 SING N N 45 
JKO C25 H44 SING N N 46 
JKO C26 H45 SING N N 47 
JKO C27 H46 SING N N 48 
JKO C28 H47 SING N N 49 
JKO C28 H48 SING N N 50 
JKO C14 H34 SING N N 51 
JKO N17 H36 SING N N 52 
JKO C29 H49 SING N N 53 
JKO C29 H50 SING N N 54 
JKO C31 H52 SING N N 55 
JKO C31 H51 SING N N 56 
JKO C32 H53 SING N N 57 
JKO C32 H54 SING N N 58 
# 
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 
JKO SMILES           ACDLabs              12.01 "O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOCC1"                                                                                                        
JKO InChI            InChI                1.03  "InChI=1S/C23H22N6O3/c1-27-21(18(14-24-27)23(31)28-9-11-32-12-10-28)22(30)25-17-7-8-29-15-19(26-20(29)13-17)16-5-3-2-4-6-16/h2-8,13-15H,9-12H2,1H3,(H,25,30)" 
JKO InChIKey         InChI                1.03  YWXZEIPVVSJGRV-UHFFFAOYSA-N                                                                                                                                   
JKO SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5"                                                                                                        
JKO SMILES           CACTVS               3.385 "Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5"                                                                                                        
JKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5"                                                                                                      
JKO SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5"                                                                                                      
# 
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 
JKO "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
JKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-4-morpholin-4-ylcarbonyl-~{N}-(2-phenylimidazo[1,2-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 
JKO "Create component" 2022-02-01 RCSB 
JKO "Initial release"  2022-10-12 RCSB 
# 
