data_A1BA7
# 
_chem_comp.id                                    A1BA7 
_chem_comp.name                                  "4,4-difluoro-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                               "C13 H16 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-27 
_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                        282.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BA7 
_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        7HFG 
_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 
A1BA7 N2  N1  N 0 1 Y N N N N N 15.102 -0.034 4.035  -2.408 -1.752 0.126  N2  A1BA7 1  
A1BA7 C3  C1  C 0 1 Y N N N N N 15.229 1.112  3.292  -2.108 -0.467 -0.041 C3  A1BA7 2  
A1BA7 C6  C2  C 0 1 Y N N N N N 15.413 2.370  3.955  -3.151 0.471  -0.003 C6  A1BA7 3  
A1BA7 C9  C3  C 0 1 N N N N N N 14.150 -2.488 0.373  2.734  -1.395 -0.565 C9  A1BA7 4  
A1BA7 C12 C4  C 0 1 N N N N N N 11.451 -1.316 0.481  3.213  1.341  0.366  C12 A1BA7 5  
A1BA7 C1  C5  C 0 1 N N N N N N 13.906 -1.205 1.177  1.611  -0.357 -0.526 C1  A1BA7 6  
A1BA7 C10 C6  C 0 1 N N N N N N 12.926 -3.377 0.295  4.071  -0.692 -0.805 C10 A1BA7 7  
A1BA7 C11 C7  C 0 1 N N N N N N 11.716 -2.618 -0.299 4.336  0.302  0.327  C11 A1BA7 8  
A1BA7 C13 C8  C 0 1 N N N N N N 12.709 -0.466 0.536  1.875  0.638  0.607  C13 A1BA7 9  
A1BA7 C2  C9  C 0 1 N N N N N N 15.187 -0.294 1.171  0.274  -1.060 -0.285 C2  A1BA7 10 
A1BA7 C4  C10 C 0 1 Y N N N N N 15.152 0.077  5.398  -3.655 -2.140 0.324  C4  A1BA7 11 
A1BA7 C5  C11 C 0 1 Y N N N N N 15.445 2.323  5.377  -4.464 0.011  0.211  C5  A1BA7 12 
A1BA7 C7  C12 C 0 1 Y N N N N N 15.594 3.763  3.641  -3.244 1.923  -0.136 C7  A1BA7 13 
A1BA7 C8  C13 C 0 1 Y N N N N N 15.718 4.464  4.822  -4.541 2.244  -0.003 C8  A1BA7 14 
A1BA7 F1  F1  F 0 1 N N N N N N 11.922 -2.325 -1.611 4.381  -0.381 1.547  F1  A1BA7 15 
A1BA7 F2  F2  F 0 1 N N N N N N 10.626 -3.421 -0.311 5.558  0.945  0.107  F2  A1BA7 16 
A1BA7 N1  N2  N 0 1 N N N N N N 15.168 0.981  1.902  -0.801 -0.065 -0.248 N1  A1BA7 17 
A1BA7 N3  N3  N 0 1 Y N N N N N 15.315 1.183  6.133  -4.664 -1.296 0.367  N3  A1BA7 18 
A1BA7 N4  N4  N 0 1 Y N N N N N 15.631 3.585  5.897  -5.281 1.108  0.205  N4  A1BA7 19 
A1BA7 O1  O1  O 0 1 N N N N N N 13.583 -1.638 2.467  1.565  0.342  -1.772 O1  A1BA7 20 
A1BA7 H10 H1  H 0 1 N N N N N N 14.964 -3.053 0.852  2.769  -1.928 0.386  H10 A1BA7 21 
A1BA7 H9  H2  H 0 1 N N N N N N 14.448 -2.210 -0.649 2.546  -2.104 -1.371 H9  A1BA7 22 
A1BA7 H14 H3  H 0 1 N N N N N N 10.652 -0.749 -0.020 3.401  2.049  1.173  H14 A1BA7 23 
A1BA7 H13 H4  H 0 1 N N N N N N 11.137 -1.565 1.505  3.178  1.873  -0.585 H13 A1BA7 24 
A1BA7 H12 H5  H 0 1 N N N N N N 12.670 -3.723 1.307  4.871  -1.432 -0.833 H12 A1BA7 25 
A1BA7 H11 H6  H 0 1 N N N N N N 13.153 -4.244 -0.343 4.036  -0.160 -1.756 H11 A1BA7 26 
A1BA7 H16 H7  H 0 1 N N N N N N 12.983 -0.177 -0.490 1.911  0.105  1.557  H16 A1BA7 27 
A1BA7 H15 H8  H 0 1 N N N N N N 12.497 0.437  1.127  1.076  1.378  0.634  H15 A1BA7 28 
A1BA7 H2  H9  H 0 1 N N N N N N 16.008 -0.893 1.592  0.086  -1.768 -1.092 H2  A1BA7 29 
A1BA7 H3  H10 H 0 1 N N N N N N 15.407 -0.057 0.120  0.309  -1.592 0.665  H3  A1BA7 30 
A1BA7 H5  H11 H 0 1 N N N N N N 15.047 -0.845 5.950  -3.855 -3.193 0.455  H5  A1BA7 31 
A1BA7 H6  H12 H 0 1 N N N N N N 15.627 4.187  2.648  -2.426 2.607  -0.308 H6  A1BA7 32 
A1BA7 H7  H13 H 0 1 N N N N N N 15.861 5.532  4.900  -4.942 3.246  -0.052 H7  A1BA7 33 
A1BA7 H4  H14 H 0 1 N N N N N N 15.947 1.500  1.551  -0.596 0.875  -0.368 H4  A1BA7 34 
A1BA7 H8  H15 H 0 1 N N N N N N 15.692 3.825  6.866  -6.243 1.086  0.330  H8  A1BA7 35 
A1BA7 H1  H16 H 0 1 N N N N N N 13.418 -0.885 3.022  0.875  1.017  -1.819 H1  A1BA7 36 
# 
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 
A1BA7 F1  C11 SING N N 1  
A1BA7 F2  C11 SING N N 2  
A1BA7 C11 C10 SING N N 3  
A1BA7 C11 C12 SING N N 4  
A1BA7 C10 C9  SING N N 5  
A1BA7 C9  C1  SING N N 6  
A1BA7 C12 C13 SING N N 7  
A1BA7 C13 C1  SING N N 8  
A1BA7 C2  C1  SING N N 9  
A1BA7 C2  N1  SING N N 10 
A1BA7 C1  O1  SING N N 11 
A1BA7 N1  C3  SING N N 12 
A1BA7 C3  C6  DOUB Y N 13 
A1BA7 C3  N2  SING Y N 14 
A1BA7 C7  C6  SING Y N 15 
A1BA7 C7  C8  DOUB Y N 16 
A1BA7 C6  C5  SING Y N 17 
A1BA7 N2  C4  DOUB Y N 18 
A1BA7 C8  N4  SING Y N 19 
A1BA7 C5  N4  SING Y N 20 
A1BA7 C5  N3  DOUB Y N 21 
A1BA7 C4  N3  SING Y N 22 
A1BA7 C9  H10 SING N N 23 
A1BA7 C9  H9  SING N N 24 
A1BA7 C12 H14 SING N N 25 
A1BA7 C12 H13 SING N N 26 
A1BA7 C10 H12 SING N N 27 
A1BA7 C10 H11 SING N N 28 
A1BA7 C13 H16 SING N N 29 
A1BA7 C13 H15 SING N N 30 
A1BA7 C2  H2  SING N N 31 
A1BA7 C2  H3  SING N N 32 
A1BA7 C4  H5  SING N N 33 
A1BA7 C7  H6  SING N N 34 
A1BA7 C8  H7  SING N N 35 
A1BA7 N1  H4  SING N N 36 
A1BA7 N4  H8  SING N N 37 
A1BA7 O1  H1  SING N N 38 
# 
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 
A1BA7 SMILES           ACDLabs              14.52   "FC1(F)CCC(O)(CC1)CNc1ncnc2[NH]ccc21"                                                                                  
A1BA7 InChI            InChI                1.06    "InChI=1S/C13H16F2N4O/c14-13(15)4-2-12(20,3-5-13)7-17-11-9-1-6-16-10(9)18-8-19-11/h1,6,8,20H,2-5,7H2,(H2,16,17,18,19)" 
A1BA7 InChIKey         InChI                1.06    MVUMOPPOFUGAJA-UHFFFAOYSA-N                                                                                            
A1BA7 SMILES_CANONICAL CACTVS               3.385   "OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23"                                                                                  
A1BA7 SMILES           CACTVS               3.385   "OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23"                                                                                  
A1BA7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)O"                                                                                
A1BA7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)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 
A1BA7 "SYSTEMATIC NAME" ACDLabs              14.52   "4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol"        
A1BA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4,4-bis(fluoranyl)-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 
A1BA7 "Create component" 2024-09-27 RCSB 
A1BA7 "Initial release"  2025-06-11 RCSB 
# 
