data_A1BBJ
# 
_chem_comp.id                                    A1BBJ 
_chem_comp.name                                  "(1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-30 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        260.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBJ 
_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        7HFI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BBJ N2  N1  N 0 1 Y N N N N N 15.590 3.614  6.845  -4.875 0.975  0.192  N2  A1BBJ 1  
A1BBJ C3  C1  C 0 1 N N N N N N 12.856 -0.410 -0.674 4.553  -0.433 -0.743 C3  A1BBJ 2  
A1BBJ C6  C2  C 0 1 N N N N N N 14.851 0.284  1.696  0.768  -0.961 -0.272 C6  A1BBJ 3  
A1BBJ C9  C3  C 0 1 Y N N N N N 15.564 4.052  4.606  -2.868 1.877  -0.111 C9  A1BBJ 4  
A1BBJ C12 C4  C 0 1 Y N N N N N 15.031 0.221  5.971  -3.121 -2.207 0.277  C12 A1BBJ 5  
A1BBJ C14 C5  C 0 1 N N N N N N 12.058 1.509  0.776  3.599  1.549  0.444  C14 A1BBJ 6  
A1BBJ C1  C6  C 0 1 N N N N N N 11.658 1.566  -1.742 4.829  -0.205 1.730  C1  A1BBJ 7  
A1BBJ C10 C7  C 0 1 Y N N N N N 15.695 4.606  5.865  -4.179 2.143  0.015  C10 A1BBJ 8  
A1BBJ C11 C8  C 0 1 Y N N N N N 15.375 2.434  6.170  -4.015 -0.088 0.189  C11 A1BBJ 9  
A1BBJ C13 C9  C 0 1 N N N N N N 12.268 0.627  2.022  2.289  0.789  0.660  C13 A1BBJ 10 
A1BBJ C2  C10 C 0 1 N N N N N N 11.776 0.673  -0.481 4.764  0.557  0.405  C2  A1BBJ 11 
A1BBJ C4  C11 C 0 1 N N N N N N 13.072 -1.286 0.583  3.242  -1.192 -0.527 C4  A1BBJ 12 
A1BBJ C5  C12 C 0 1 N N N N N N 13.400 -0.431 1.844  2.078  -0.201 -0.488 C5  A1BBJ 13 
A1BBJ C7  C13 C 0 1 Y N N N N N 15.119 1.463  3.959  -1.639 -0.468 -0.049 C7  A1BBJ 14 
A1BBJ C8  C14 C 0 1 Y N N N N N 15.345 2.645  4.753  -2.719 0.427  -0.003 C8  A1BBJ 15 
A1BBJ N1  N2  N 0 1 N N N N N N 15.053 1.479  2.555  -0.347 -0.011 -0.235 N1  A1BBJ 16 
A1BBJ N3  N3  N 0 1 Y N N N N N 15.228 1.236  6.824  -4.163 -1.405 0.324  N3  A1BBJ 17 
A1BBJ N4  N4  N 0 1 Y N N N N N 14.968 0.257  4.594  -1.888 -1.766 0.099  N4  A1BBJ 18 
A1BBJ O1  O1  O 0 1 N N N N N N 13.347 -1.261 2.961  2.017  0.511  -1.726 O1  A1BBJ 19 
A1BBJ H14 H1  H 0 1 N N N N N N 15.657 3.737  7.835  -5.836 0.912  0.306  H14 A1BBJ 20 
A1BBJ H6  H2  H 0 1 N N N N N N 12.553 -1.062 -1.507 4.506  0.111  -1.687 H6  A1BBJ 21 
A1BBJ H5  H3  H 0 1 N N N N N N 13.806 0.085  -0.923 5.382  -1.139 -0.771 H5  A1BBJ 22 
A1BBJ H9  H4  H 0 1 N N N N N N 15.624 -0.456 1.953  0.618  -1.666 -1.090 H9  A1BBJ 23 
A1BBJ H10 H5  H 0 1 N N N N N N 14.974 0.593  0.647  0.814  -1.503 0.672  H10 A1BBJ 24 
A1BBJ H12 H6  H 0 1 N N N N N N 15.618 4.589  3.670  -2.077 2.596  -0.264 H12 A1BBJ 25 
A1BBJ H15 H7  H 0 1 N N N N N N 14.905 -0.753 6.421  -3.279 -3.269 0.390  H15 A1BBJ 26 
A1BBJ H19 H8  H 0 1 N N N N N N 12.965 2.108  0.608  3.553  2.092  -0.501 H19 A1BBJ 27 
A1BBJ H18 H9  H 0 1 N N N N N N 11.204 2.179  0.955  3.750  2.254  1.261  H18 A1BBJ 28 
A1BBJ H3  H10 H 0 1 N N N N N N 10.883 2.329  -1.580 5.658  -0.912 1.702  H3  A1BBJ 29 
A1BBJ H2  H11 H 0 1 N N N N N N 12.623 2.058  -1.934 4.979  0.500  2.547  H2  A1BBJ 30 
A1BBJ H4  H12 H 0 1 N N N N N N 11.385 0.944  -2.607 3.895  -0.747 1.884  H4  A1BBJ 31 
A1BBJ H13 H13 H 0 1 N N N N N N 15.856 5.655  6.064  -4.618 3.129  -0.018 H13 A1BBJ 32 
A1BBJ H17 H14 H 0 1 N N N N N N 12.528 1.277  2.870  2.336  0.246  1.604  H17 A1BBJ 33 
A1BBJ H16 H15 H 0 1 N N N N N N 11.328 0.099  2.239  1.460  1.495  0.687  H16 A1BBJ 34 
A1BBJ H1  H16 H 0 1 N N N N N N 10.811 0.165  -0.339 5.697  1.098  0.251  H1  A1BBJ 35 
A1BBJ H8  H17 H 0 1 N N N N N N 12.156 -1.864 0.775  3.092  -1.897 -1.345 H8  A1BBJ 36 
A1BBJ H7  H18 H 0 1 N N N N N N 13.908 -1.976 0.395  3.289  -1.735 0.417  H7  A1BBJ 37 
A1BBJ H11 H19 H 0 1 N N N N N N 15.917 1.881  2.252  -0.179 0.939  -0.341 H11 A1BBJ 38 
A1BBJ H20 H20 H 0 1 N N N N N N 13.545 -0.756 3.741  1.301  1.159  -1.772 H20 A1BBJ 39 
# 
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 
A1BBJ C1  C2  SING N N 1  
A1BBJ C3  C2  SING N N 2  
A1BBJ C3  C4  SING N N 3  
A1BBJ C2  C14 SING N N 4  
A1BBJ C4  C5  SING N N 5  
A1BBJ C14 C13 SING N N 6  
A1BBJ C6  C5  SING N N 7  
A1BBJ C6  N1  SING N N 8  
A1BBJ C5  C13 SING N N 9  
A1BBJ C5  O1  SING N N 10 
A1BBJ N1  C7  SING N N 11 
A1BBJ C7  N4  DOUB Y N 12 
A1BBJ C7  C8  SING Y N 13 
A1BBJ N4  C12 SING Y N 14 
A1BBJ C9  C8  SING Y N 15 
A1BBJ C9  C10 DOUB Y N 16 
A1BBJ C8  C11 DOUB Y N 17 
A1BBJ C10 N2  SING Y N 18 
A1BBJ C12 N3  DOUB Y N 19 
A1BBJ C11 N3  SING Y N 20 
A1BBJ C11 N2  SING Y N 21 
A1BBJ N2  H14 SING N N 22 
A1BBJ C3  H6  SING N N 23 
A1BBJ C3  H5  SING N N 24 
A1BBJ C6  H9  SING N N 25 
A1BBJ C6  H10 SING N N 26 
A1BBJ C9  H12 SING N N 27 
A1BBJ C12 H15 SING N N 28 
A1BBJ C14 H19 SING N N 29 
A1BBJ C14 H18 SING N N 30 
A1BBJ C1  H3  SING N N 31 
A1BBJ C1  H2  SING N N 32 
A1BBJ C1  H4  SING N N 33 
A1BBJ C10 H13 SING N N 34 
A1BBJ C13 H17 SING N N 35 
A1BBJ C13 H16 SING N N 36 
A1BBJ C2  H1  SING N N 37 
A1BBJ C4  H8  SING N N 38 
A1BBJ C4  H7  SING N N 39 
A1BBJ N1  H11 SING N N 40 
A1BBJ O1  H20 SING N N 41 
# 
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 
A1BBJ SMILES           ACDLabs              14.52   "CC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21"                                                                                                     
A1BBJ InChI            InChI                1.06    "InChI=1S/C14H20N4O/c1-10-2-5-14(19,6-3-10)8-16-13-11-4-7-15-12(11)17-9-18-13/h4,7,9-10,19H,2-3,5-6,8H2,1H3,(H2,15,16,17,18)/t10-,14-" 
A1BBJ InChIKey         InChI                1.06    JKHHPUMKDNSMRX-YPFXGUDJSA-N                                                                                                            
A1BBJ SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23"                                                                                              
A1BBJ SMILES           CACTVS               3.385   "C[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23"                                                                                                
A1BBJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(CC1)(CNc2c3cc[nH]c3ncn2)O"                                                                                                     
A1BBJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(CC1)(CNc2c3cc[nH]c3ncn2)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 
A1BBJ "SYSTEMATIC NAME" ACDLabs              14.52   "(1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol" 
A1BBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BBJ "Create component" 2024-09-30 RCSB 
A1BBJ "Initial release"  2025-06-11 RCSB 
# 
