data_A1AJK
# 
_chem_comp.id                                    A1AJK 
_chem_comp.name                                  "4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        294.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJK 
_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        7GZ5 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AJK N1  N1  N 0 1 N N N N N N -0.383 14.040 -2.640 -1.044 -0.312 -0.348 N1  A1AJK 1  
A1AJK N3  N2  N 0 1 Y N N N N N -0.927 14.919 1.411  -5.032 -1.140 0.123  N3  A1AJK 2  
A1AJK C4  C1  C 0 1 Y N N N N N -1.204 11.062 -5.534 3.183  0.014  -0.018 C4  A1AJK 3  
A1AJK C5  C2  C 0 1 N N N N N N -0.652 12.322 -4.912 1.765  -0.368 0.319  C5  A1AJK 4  
A1AJK C6  C3  C 0 1 N N N N N N -1.755 13.303 -4.477 0.918  0.897  0.482  C6  A1AJK 5  
A1AJK C7  C4  C 0 1 N N N N N N -1.131 14.509 -3.806 -0.533 0.502  0.763  C7  A1AJK 6  
A1AJK C8  C5  C 0 1 Y N N N N N -0.665 14.363 -1.346 -2.392 -0.577 -0.188 C8  A1AJK 7  
A1AJK C10 C6  C 0 1 Y N N N N N -1.910 15.193 0.549  -4.677 0.144  0.128  C10 A1AJK 8  
A1AJK C13 C7  C 0 1 Y N N N N N -1.868 14.961 -0.843 -3.317 0.466  -0.030 C13 A1AJK 9  
A1AJK C15 C8  C 0 1 N N N N N N 0.209  11.931 -3.700 1.183  -1.220 -0.812 C15 A1AJK 10 
A1AJK C   C9  C 0 1 N N N N N N 0.015  8.710  -8.048 6.520  -0.462 1.459  C   A1AJK 11 
A1AJK C1  C10 C 0 1 Y N N N N N -0.888 9.361  -7.040 5.414  -0.037 0.528  C1  A1AJK 12 
A1AJK N5  N3  N 0 1 Y N N N N N -0.460 10.523 -6.520 4.156  -0.354 0.791  N5  A1AJK 13 
A1AJK N   N4  N 0 1 Y N N N N N -2.339 10.549 -5.033 3.418  0.705  -1.116 N   A1AJK 14 
A1AJK C3  C11 C 0 1 Y N N N N N -2.771 9.422  -5.609 4.651  1.054  -1.447 C3  A1AJK 15 
A1AJK C2  C12 C 0 1 Y N N N N N -2.084 8.788  -6.630 5.701  0.684  -0.621 C2  A1AJK 16 
A1AJK C14 C13 C 0 1 N N N N N N 0.736  13.152 -2.986 -0.276 -1.555 -0.493 C14 A1AJK 17 
A1AJK C12 C14 C 0 1 Y N N N N N -3.150 15.348 -1.354 -3.235 1.925  0.017  C12 A1AJK 18 
A1AJK C11 C15 C 0 1 Y N N N N N -3.870 15.802 -0.296 -4.487 2.378  0.192  C11 A1AJK 19 
A1AJK N4  N5  N 0 1 Y N N N N N -3.135 15.718 0.862  -5.359 1.322  0.260  N4  A1AJK 20 
A1AJK C9  C16 C 0 1 Y N N N N N 0.121  14.357 0.793  -4.131 -2.086 -0.028 C9  A1AJK 21 
A1AJK N2  N6  N 0 1 Y N N N N N 0.284  14.018 -0.511 -2.844 -1.828 -0.180 N2  A1AJK 22 
A1AJK H6  H1  H 0 1 N N N N N N -0.008 12.827 -5.647 1.752  -0.937 1.249  H6  A1AJK 23 
A1AJK H7  H2  H 0 1 N N N N N N -2.323 13.629 -5.361 1.303  1.488  1.314  H7  A1AJK 24 
A1AJK H8  H3  H 0 1 N N N N N N -2.432 12.801 -3.770 0.964  1.486  -0.435 H8  A1AJK 25 
A1AJK H10 H4  H 0 1 N N N N N N -0.451 15.016 -4.507 -1.141 1.400  0.865  H10 A1AJK 26 
A1AJK H9  H5  H 0 1 N N N N N N -1.918 15.208 -3.488 -0.579 -0.075 1.687  H9  A1AJK 27 
A1AJK H16 H6  H 0 1 N N N N N N 1.058  11.323 -4.045 1.232  -0.665 -1.749 H16 A1AJK 28 
A1AJK H17 H7  H 0 1 N N N N N N -0.403 11.343 -3.000 1.756  -2.143 -0.905 H17 A1AJK 29 
A1AJK H1  H8  H 0 1 N N N N N N 0.913  9.329  -8.191 6.682  0.313  2.208  H1  A1AJK 30 
A1AJK H2  H9  H 0 1 N N N N N N 0.310  7.714  -7.686 6.241  -1.393 1.953  H2  A1AJK 31 
A1AJK H3  H10 H 0 1 N N N N N N -0.517 8.609  -9.006 7.436  -0.614 0.889  H3  A1AJK 32 
A1AJK H5  H11 H 0 1 N N N N N N -3.697 8.987  -5.262 4.836  1.619  -2.348 H5  A1AJK 33 
A1AJK H4  H12 H 0 1 N N N N N N -2.462 7.886  -7.088 6.717  0.957  -0.862 H4  A1AJK 34 
A1AJK H14 H13 H 0 1 N N N N N N 1.438  13.686 -3.643 -0.324 -2.122 0.437  H14 A1AJK 35 
A1AJK H15 H14 H 0 1 N N N N N N 1.256  12.843 -2.067 -0.698 -2.149 -1.303 H15 A1AJK 36 
A1AJK H13 H15 H 0 1 N N N N N N -3.479 15.290 -2.381 -2.340 2.523  -0.072 H13 A1AJK 37 
A1AJK H12 H16 H 0 1 N N N N N N -4.881 16.177 -0.356 -4.766 3.419  0.268  H12 A1AJK 38 
A1AJK H   H17 H 0 1 N N N N N N -3.441 15.992 1.774  -6.318 1.400  0.384  H   A1AJK 39 
A1AJK H11 H18 H 0 1 N N N N N N 0.965  14.141 1.431  -4.455 -3.116 -0.027 H11 A1AJK 40 
# 
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 
A1AJK C1  C   SING N N 1  
A1AJK C1  C2  DOUB Y N 2  
A1AJK C2  C3  SING Y N 3  
A1AJK C3  N   DOUB Y N 4  
A1AJK N   C4  SING Y N 5  
A1AJK C5  C4  SING N N 6  
A1AJK C5  C6  SING N N 7  
A1AJK C6  C7  SING N N 8  
A1AJK C7  N1  SING N N 9  
A1AJK C8  N1  SING N N 10 
A1AJK C8  N2  DOUB Y N 11 
A1AJK N2  C9  SING Y N 12 
A1AJK C9  N3  DOUB Y N 13 
A1AJK N3  C10 SING Y N 14 
A1AJK C10 N4  SING Y N 15 
A1AJK N4  C11 SING Y N 16 
A1AJK C11 C12 DOUB Y N 17 
A1AJK C12 C13 SING Y N 18 
A1AJK C13 C8  SING Y N 19 
A1AJK C10 C13 DOUB Y N 20 
A1AJK N1  C14 SING N N 21 
A1AJK C14 C15 SING N N 22 
A1AJK C15 C5  SING N N 23 
A1AJK C4  N5  DOUB Y N 24 
A1AJK N5  C1  SING Y N 25 
A1AJK C5  H6  SING N N 26 
A1AJK C6  H7  SING N N 27 
A1AJK C6  H8  SING N N 28 
A1AJK C7  H10 SING N N 29 
A1AJK C7  H9  SING N N 30 
A1AJK C15 H16 SING N N 31 
A1AJK C15 H17 SING N N 32 
A1AJK C   H1  SING N N 33 
A1AJK C   H2  SING N N 34 
A1AJK C   H3  SING N N 35 
A1AJK C3  H5  SING N N 36 
A1AJK C2  H4  SING N N 37 
A1AJK C14 H14 SING N N 38 
A1AJK C14 H15 SING N N 39 
A1AJK C12 H13 SING N N 40 
A1AJK C11 H12 SING N N 41 
A1AJK N4  H   SING N N 42 
A1AJK C9  H11 SING N N 43 
# 
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 
A1AJK SMILES           ACDLabs              12.01 "Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12"                                                                                              
A1AJK InChI            InChI                1.06  "InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)" 
A1AJK InChIKey         InChI                1.06  VTUREHAHVQEMJU-UHFFFAOYSA-N                                                                                                          
A1AJK SMILES_CANONICAL CACTVS               3.385 "Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34"                                                                                              
A1AJK SMILES           CACTVS               3.385 "Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34"                                                                                              
A1AJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3"                                                                                              
A1AJK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3"                                                                                              
# 
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 
A1AJK "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine"    
A1AJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJK "Create component" 2024-04-03 RCSB 
A1AJK "Initial release"  2024-05-15 RCSB 
# 
