data_JCP
# 
_chem_comp.id                                    JCP 
_chem_comp.name                                  "6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N7 O2" 
_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                        389.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCP 
_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        5SHD 
_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 
JCP C4  C1  C 0 1 Y N N 95.668 -10.049 11.663 3.473  -0.245 0.219  C4  JCP 1  
JCP C6  C2  C 0 1 Y N N 91.236 -8.096  15.509 -2.548 0.265  0.628  C6  JCP 2  
JCP C7  C3  C 0 1 Y N N 94.253 -10.101 11.944 2.302  0.136  0.895  C7  JCP 3  
JCP C8  C4  C 0 1 Y N N 92.921 -5.838  15.058 -2.520 -2.401 0.042  C8  JCP 4  
JCP C10 C5  C 0 1 N N N 93.847 -4.656  14.745 -2.495 -3.873 -0.280 C10 JCP 5  
JCP C13 C6  C 0 1 N N N 93.877 -4.112  13.298 -3.795 -4.659 -0.096 C13 JCP 6  
JCP C17 C7  C 0 1 Y N N 91.138 -6.911  16.257 -3.763 -0.398 0.449  C17 JCP 7  
JCP C21 C8  C 0 1 Y N N 91.967 -5.797  16.039 -3.739 -1.748 0.153  C21 JCP 8  
JCP C22 C9  C 0 1 Y N N 86.702 -9.664  17.464 -1.574 4.326  -1.969 C22 JCP 9  
JCP C24 C10 C 0 1 Y N N 93.481 -11.133 11.360 2.378  1.145  1.850  C24 JCP 10 
JCP C26 C11 C 0 1 Y N N 88.546 -8.354  16.996 -2.000 2.146  -1.385 C26 JCP 11 
JCP C28 C12 C 0 1 Y N N 95.330 -12.000 10.287 4.643  1.404  1.504  C28 JCP 12 
JCP C1  C13 C 0 1 Y N N 92.229 -8.054  14.478 -1.356 -0.460 0.494  C1  JCP 13 
JCP N2  N1  N 0 1 Y N N 92.989 -6.940  14.336 -1.387 -1.756 0.203  N2  JCP 14 
JCP C3  C14 C 0 1 N N N 92.544 -9.214  13.564 -0.058 0.223  0.665  C3  JCP 15 
JCP N5  N2  N 0 1 N N N 93.696 -9.119  12.837 1.088  -0.484 0.614  N5  JCP 16 
JCP C9  C15 C 0 1 N N N 96.516 -8.914  12.227 3.447  -1.307 -0.809 C9  JCP 17 
JCP N11 N3  N 0 1 N N N 90.430 -9.256  15.745 -2.520 1.621  0.927  N11 JCP 18 
JCP C12 C16 C 0 1 N N N 95.093 -4.856  13.835 -2.636 -4.854 0.885  C12 JCP 19 
JCP O14 O1  O 0 1 N N N 91.840 -10.218 13.477 -0.023 1.424  0.852  O14 JCP 20 
JCP N15 N4  N 0 1 Y N N 87.369 -8.542  17.557 -1.694 3.055  -2.296 N15 JCP 21 
JCP N16 N5  N 0 1 Y N N 87.217 -10.668 16.792 -1.745 4.747  -0.732 N16 JCP 22 
JCP C18 C17 C 0 1 Y N N 89.139 -9.387  16.327 -2.196 2.549  -0.067 C18 JCP 23 
JCP O19 O2  O 0 1 N N N 95.944 -7.859  12.453 2.422  -1.927 -1.016 O19 JCP 24 
JCP N20 N6  N 0 1 Y N N 94.043 -12.037 10.570 3.523  1.734  2.118  N20 JCP 25 
JCP N23 N7  N 0 1 N N N 97.859 -8.897  12.507 4.559  -1.588 -1.516 N23 JCP 26 
JCP C25 C18 C 0 1 Y N N 96.166 -11.035 10.808 4.664  0.414  0.543  C25 JCP 27 
JCP C27 C19 C 0 1 Y N N 88.398 -10.559 16.231 -2.053 3.901  0.237  C27 JCP 28 
JCP C29 C20 C 0 1 N N N 98.556 -7.699  13.104 4.533  -2.640 -2.535 C29 JCP 29 
JCP H1  H1  H 0 1 N N N 93.955 -3.904  15.541 -1.844 -4.163 -1.106 H1  JCP 30 
JCP H2  H2  H 0 1 N N N 93.248 -4.577  12.525 -4.668 -4.111 0.259  H2  JCP 31 
JCP H3  H3  H 0 1 N N N 93.932 -3.028  13.122 -4.000 -5.465 -0.800 H3  JCP 32 
JCP H4  H4  H 0 1 N N N 90.391 -6.853  17.035 -4.700 0.132  0.541  H4  JCP 33 
JCP H5  H5  H 0 1 N N N 91.852 -4.910  16.644 -4.662 -2.290 0.009  H5  JCP 34 
JCP H6  H6  H 0 1 N N N 85.736 -9.764  17.936 -1.323 5.044  -2.736 H6  JCP 35 
JCP H7  H7  H 0 1 N N N 92.421 -11.185 11.560 1.485  1.448  2.378  H7  JCP 36 
JCP H8  H8  H 0 1 N N N 89.037 -7.394  17.064 -2.098 1.106  -1.661 H8  JCP 37 
JCP H9  H9  H 0 1 N N N 95.742 -12.749 9.627  5.559  1.917  1.758  H9  JCP 38 
JCP H10 H10 H 0 1 N N N 94.213 -8.269  12.937 1.067  -1.426 0.382  H10 JCP 39 
JCP H11 H11 H 0 1 N N N 90.844 -10.118 15.452 -2.726 1.924  1.825  H11 JCP 40 
JCP H12 H12 H 0 1 N N N 96.022 -4.308  14.048 -2.080 -5.789 0.826  H12 JCP 41 
JCP H13 H13 H 0 1 N N N 95.338 -5.857  13.451 -2.748 -4.435 1.885  H13 JCP 42 
JCP H14 H14 H 0 1 N N N 98.400 -9.714  12.307 5.377  -1.093 -1.351 H14 JCP 43 
JCP H15 H15 H 0 1 N N N 97.215 -11.042 10.553 5.587  0.152  0.047  H15 JCP 44 
JCP H16 H16 H 0 1 N N N 88.803 -11.397 15.683 -2.192 4.253  1.249  H16 JCP 45 
JCP H17 H17 H 0 1 N N N 99.625 -7.924  13.236 4.270  -3.590 -2.070 H17 JCP 46 
JCP H18 H18 H 0 1 N N N 98.444 -6.836  12.431 3.793  -2.391 -3.296 H18 JCP 47 
JCP H19 H19 H 0 1 N N N 98.108 -7.463  14.080 5.516  -2.722 -2.998 H19 JCP 48 
# 
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 
JCP C1  N2  DOUB Y N 1  
JCP C1  C3  SING N N 2  
JCP C1  C6  SING Y N 3  
JCP N2  C8  SING Y N 4  
JCP C3  N5  SING N N 5  
JCP C3  O14 DOUB N N 6  
JCP C4  C7  DOUB Y N 7  
JCP C4  C25 SING Y N 8  
JCP C4  C9  SING N N 9  
JCP N5  C7  SING N N 10 
JCP C6  C17 DOUB Y N 11 
JCP C6  N11 SING N N 12 
JCP C7  C24 SING Y N 13 
JCP C8  C21 DOUB Y N 14 
JCP C8  C10 SING N N 15 
JCP C9  O19 DOUB N N 16 
JCP C9  N23 SING N N 17 
JCP C10 C12 SING N N 18 
JCP C10 C13 SING N N 19 
JCP N11 C18 SING N N 20 
JCP C12 C13 SING N N 21 
JCP N15 C22 DOUB Y N 22 
JCP N15 C26 SING Y N 23 
JCP N16 C27 DOUB Y N 24 
JCP N16 C22 SING Y N 25 
JCP C17 C21 SING Y N 26 
JCP C18 C27 SING Y N 27 
JCP C18 C26 DOUB Y N 28 
JCP N20 C28 SING Y N 29 
JCP N20 C24 DOUB Y N 30 
JCP N23 C29 SING N N 31 
JCP C25 C28 DOUB Y N 32 
JCP C10 H1  SING N N 33 
JCP C13 H2  SING N N 34 
JCP C13 H3  SING N N 35 
JCP C17 H4  SING N N 36 
JCP C21 H5  SING N N 37 
JCP C22 H6  SING N N 38 
JCP C24 H7  SING N N 39 
JCP C26 H8  SING N N 40 
JCP C28 H9  SING N N 41 
JCP N5  H10 SING N N 42 
JCP N11 H11 SING N N 43 
JCP C12 H12 SING N N 44 
JCP C12 H13 SING N N 45 
JCP N23 H14 SING N N 46 
JCP C25 H15 SING N N 47 
JCP C27 H16 SING N N 48 
JCP C29 H17 SING N N 49 
JCP C29 H18 SING N N 50 
JCP C29 H19 SING N N 51 
# 
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 
JCP SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C(=O)NC)c1nc(ccc1Nc1cncnc1)C1CC1"                                                                                                         
JCP InChI            InChI                1.03  "InChI=1S/C20H19N7O2/c1-21-19(28)14-6-7-22-10-17(14)27-20(29)18-16(25-13-8-23-11-24-9-13)5-4-15(26-18)12-2-3-12/h4-12,25H,2-3H2,1H3,(H,21,28)(H,27,29)" 
JCP InChIKey         InChI                1.03  QJUBZPIVEQSLKB-UHFFFAOYSA-N                                                                                                                             
JCP SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4"                                                                                                         
JCP SMILES           CACTVS               3.385 "CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4"                                                                                                         
JCP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4"                                                                                                       
JCP SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4"                                                                                                       
# 
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 
JCP "SYSTEMATIC NAME" ACDLabs              12.01 "6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide"  
JCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-cyclopropyl-~{N}-[4-(methylcarbamoyl)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 
JCP "Create component" 2022-02-01 RCSB 
JCP "Initial release"  2022-10-12 RCSB 
# 
