data_K49
# 
_chem_comp.id                                    K49 
_chem_comp.name                                  "6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_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                        447.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K49 
_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        5SJL 
_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 
K49 N1  N1  N 0 1 N N N 26.538 50.168 11.657 4.075  -0.226 0.135  N1  K49 1  
K49 C4  C1  C 0 1 Y N N 29.184 49.797 10.139 2.899  -2.514 -1.148 C4  K49 2  
K49 C5  C2  C 0 1 Y N N 30.447 49.529 9.609  2.297  -3.559 -1.818 C5  K49 3  
K49 C7  C3  C 0 1 Y N N 30.595 47.433 10.687 0.310  -2.404 -2.017 C7  K49 4  
K49 C10 C4  C 0 1 Y N N 27.392 43.528 15.778 -3.573 3.076  0.087  C10 K49 5  
K49 N12 N2  N 0 1 Y N N 27.419 44.980 13.912 -1.510 2.054  -0.399 N12 K49 6  
K49 C13 C5  C 0 1 Y N N 28.763 45.005 13.908 -2.091 0.867  -0.531 C13 K49 7  
K49 C15 C6  C 0 1 N N N 25.245 44.329 14.682 -1.489 4.456  0.018  C15 K49 8  
K49 C20 C7  C 0 1 Y N N 31.023 42.161 15.982 -3.389 -1.130 1.754  C20 K49 9  
K49 C22 C8  C 0 1 Y N N 33.091 41.470 16.770 -3.817 -3.256 2.509  C22 K49 10 
K49 C24 C9  C 0 1 Y N N 33.025 43.523 15.791 -4.500 -2.739 0.378  C24 K49 11 
K49 C26 C10 C 0 1 N N N 24.513 44.169 13.324 -2.344 5.724  -0.026 C26 K49 12 
K49 C2  C11 C 0 1 Y N N 29.313 47.606 11.262 0.829  -1.306 -1.340 C2  K49 13 
K49 C3  C12 C 0 1 Y N N 28.593 48.824 10.999 2.161  -1.352 -0.895 C3  K49 14 
K49 N6  N3  N 0 1 Y N N 31.094 48.386 9.884  1.045  -3.476 -2.225 N6  K49 15 
K49 N8  N4  N 0 1 N N N 28.738 46.686 12.164 0.043  -0.181 -1.108 N8  K49 16 
K49 C9  C13 C 0 1 Y N N 28.792 43.539 15.843 -4.227 1.863  -0.033 C9  K49 17 
K49 C11 C14 C 0 1 Y N N 26.742 44.268 14.794 -2.200 3.133  -0.107 C11 K49 18 
K49 C14 C15 C 0 1 Y N N 29.505 44.292 14.895 -3.474 0.731  -0.349 C14 K49 19 
K49 C16 C16 C 0 1 N N N 29.478 45.840 12.933 -1.274 -0.318 -0.860 C16 K49 20 
K49 O17 O1  O 0 1 N N N 30.698 45.757 12.875 -1.790 -1.418 -0.906 O17 K49 21 
K49 N18 N5  N 0 1 N N N 30.904 44.340 14.909 -4.087 -0.508 -0.486 N18 K49 22 
K49 C19 C17 C 0 1 Y N N 31.641 43.350 15.571 -3.992 -1.452 0.541  C19 K49 23 
K49 N21 N6  N 0 1 Y N N 31.787 41.256 16.573 -3.321 -2.051 2.701  N21 K49 24 
K49 N23 N7  N 0 1 Y N N 33.713 42.575 16.389 -4.400 -3.599 1.378  N23 K49 25 
K49 C25 C18 C 0 1 N N N 24.793 45.563 13.867 -1.455 5.359  -1.217 C25 K49 26 
K49 C27 C19 C 0 1 N N N 27.225 48.979 11.602 2.765  -0.208 -0.181 C27 K49 27 
K49 O28 O2  O 0 1 N N N 26.700 47.953 12.012 2.080  0.749  0.122  O28 K49 28 
K49 C29 C20 C 0 1 N N N 25.188 50.246 12.275 4.674  0.909  0.843  C29 K49 29 
K49 C30 C21 C 0 1 N N N 24.147 50.892 11.338 6.161  0.637  1.077  C30 K49 30 
K49 O31 O3  O 0 1 N N N 23.045 50.002 11.151 6.311  -0.548 1.862  O31 K49 31 
K49 C32 C22 C 0 1 N N N 23.638 52.172 12.006 6.863  0.448  -0.269 C32 K49 32 
K49 C33 C23 C 0 1 N N N 24.753 51.176 9.945  6.786  1.821  1.817  C33 K49 33 
K49 H1  H1  H 0 1 N N N 26.953 50.994 11.275 4.621  -0.991 -0.103 H1  K49 34 
K49 H2  H2  H 0 1 N N N 28.668 50.716 9.904  3.925  -2.593 -0.819 H2  K49 35 
K49 H3  H3  H 0 1 N N N 30.914 50.258 8.963  2.860  -4.460 -2.013 H3  K49 36 
K49 H4  H4  H 0 1 N N N 31.167 46.541 10.893 -0.712 -2.383 -2.365 H4  K49 37 
K49 H5  H5  H 0 1 N N N 26.820 42.948 16.488 -4.127 3.971  0.326  H5  K49 38 
K49 H6  H6  H 0 1 N N N 24.661 44.095 15.584 -0.615 4.461  0.669  H6  K49 39 
K49 H7  H7  H 0 1 N N N 29.968 41.991 15.823 -2.980 -0.144 1.918  H7  K49 40 
K49 H8  H8  H 0 1 N N N 33.667 40.702 17.265 -3.752 -3.983 3.306  H8  K49 41 
K49 H9  H9  H 0 1 N N N 33.516 44.430 15.470 -4.975 -3.027 -0.548 H9  K49 42 
K49 H10 H10 H 0 1 N N N 25.062 43.802 12.444 -3.421 5.602  -0.145 H10 K49 43 
K49 H11 H11 H 0 1 N N N 23.482 43.787 13.298 -2.033 6.563  0.597  H11 K49 44 
K49 H12 H12 H 0 1 N N N 27.742 46.654 12.242 0.444  0.702  -1.125 H12 K49 45 
K49 H13 H13 H 0 1 N N N 29.312 42.980 16.607 -5.295 1.794  0.114  H13 K49 46 
K49 H14 H14 H 0 1 N N N 31.380 45.086 14.443 -4.579 -0.719 -1.295 H14 K49 47 
K49 H15 H15 H 0 1 N N N 23.963 46.186 14.231 -0.559 5.958  -1.377 H15 K49 48 
K49 H16 H16 H 0 1 N N N 25.543 46.201 13.378 -1.947 4.997  -2.119 H16 K49 49 
K49 H17 H17 H 0 1 N N N 24.855 49.228 12.524 4.559  1.812  0.244  H17 K49 50 
K49 H18 H18 H 0 1 N N N 25.255 50.845 13.195 4.173  1.043  1.802  H18 K49 51 
K49 H19 H19 H 0 1 N N N 22.407 50.404 10.573 5.890  -0.500 2.731  H19 K49 52 
K49 H20 H20 H 0 1 N N N 22.892 52.654 11.357 6.748  1.352  -0.868 H20 K49 53 
K49 H21 H21 H 0 1 N N N 23.176 51.922 12.972 7.923  0.255  -0.103 H21 K49 54 
K49 H22 H22 H 0 1 N N N 24.480 52.860 12.169 6.418  -0.396 -0.796 H22 K49 55 
K49 H23 H23 H 0 1 N N N 23.990 51.635 9.299  6.286  1.955  2.776  H23 K49 56 
K49 H24 H24 H 0 1 N N N 25.606 51.862 10.049 7.845  1.628  1.983  H24 K49 57 
K49 H25 H25 H 0 1 N N N 25.094 50.232 9.494  6.671  2.725  1.218  H25 K49 58 
# 
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 
K49 N1  C27 SING N N 1  
K49 N1  C29 SING N N 2  
K49 C2  C7  DOUB Y N 3  
K49 C2  C3  SING Y N 4  
K49 C2  N8  SING N N 5  
K49 C3  C27 SING N N 6  
K49 C3  C4  DOUB Y N 7  
K49 C4  C5  SING Y N 8  
K49 C5  N6  DOUB Y N 9  
K49 N6  C7  SING Y N 10 
K49 N8  C16 SING N N 11 
K49 C9  C14 DOUB Y N 12 
K49 C9  C10 SING Y N 13 
K49 C10 C11 DOUB Y N 14 
K49 C11 N12 SING Y N 15 
K49 C11 C15 SING N N 16 
K49 N12 C13 DOUB Y N 17 
K49 C13 C14 SING Y N 18 
K49 C13 C16 SING N N 19 
K49 C14 N18 SING N N 20 
K49 C15 C25 SING N N 21 
K49 C15 C26 SING N N 22 
K49 C16 O17 DOUB N N 23 
K49 N18 C19 SING N N 24 
K49 C19 C24 DOUB Y N 25 
K49 C19 C20 SING Y N 26 
K49 C20 N21 DOUB Y N 27 
K49 N21 C22 SING Y N 28 
K49 C22 N23 DOUB Y N 29 
K49 N23 C24 SING Y N 30 
K49 C25 C26 SING N N 31 
K49 C27 O28 DOUB N N 32 
K49 C29 C30 SING N N 33 
K49 C30 O31 SING N N 34 
K49 C30 C32 SING N N 35 
K49 C30 C33 SING N N 36 
K49 N1  H1  SING N N 37 
K49 C4  H2  SING N N 38 
K49 C5  H3  SING N N 39 
K49 C7  H4  SING N N 40 
K49 C10 H5  SING N N 41 
K49 C15 H6  SING N N 42 
K49 C20 H7  SING N N 43 
K49 C22 H8  SING N N 44 
K49 C24 H9  SING N N 45 
K49 C26 H10 SING N N 46 
K49 C26 H11 SING N N 47 
K49 N8  H12 SING N N 48 
K49 C9  H13 SING N N 49 
K49 N18 H14 SING N N 50 
K49 C25 H15 SING N N 51 
K49 C25 H16 SING N N 52 
K49 C29 H17 SING N N 53 
K49 C29 H18 SING N N 54 
K49 O31 H19 SING N N 55 
K49 C32 H20 SING N N 56 
K49 C32 H21 SING N N 57 
K49 C32 H22 SING N N 58 
K49 C33 H23 SING N N 59 
K49 C33 H24 SING N N 60 
K49 C33 H25 SING N N 61 
# 
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 
K49 SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)C1CC1"                                                                                                                           
K49 InChI            InChI                1.03  "InChI=1S/C23H25N7O3/c1-23(2,33)12-27-21(31)16-7-8-24-11-19(16)30-22(32)20-18(28-15-9-25-13-26-10-15)6-5-17(29-20)14-3-4-14/h5-11,13-14,28,33H,3-4,12H2,1-2H3,(H,27,31)(H,30,32)" 
K49 InChIKey         InChI                1.03  OPRLZCJBXDOIMR-UHFFFAOYSA-N                                                                                                                                                       
K49 SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4"                                                                                                                           
K49 SMILES           CACTVS               3.385 "CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4"                                                                                                                           
K49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O"                                                                                                                         
K49 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O"                                                                                                                         
# 
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 
K49 "SYSTEMATIC NAME" ACDLabs              12.01 "6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide"    
K49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-cyclopropyl-~{N}-[4-[(2-methyl-2-oxidanyl-propyl)carbamoyl]pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-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 
K49 "Create component" 2022-02-02 RCSB 
K49 "Initial release"  2022-10-12 RCSB 
# 
