data_A1A8F
# 
_chem_comp.id                                    A1A8F 
_chem_comp.name                                  "[(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol" 
_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                     2024-09-19 
_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                     A1A8F 
_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        7HDH 
_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 
A1A8F O1  O1  O 0 1 N N N N N N 15.096 -2.934 3.223  -0.287 -2.809 0.231  O1  A1A8F 1  
A1A8F C1  C1  C 0 1 N N N N N N 14.442 0.960  -1.544 -3.718 2.181  0.512  C1  A1A8F 2  
A1A8F C2  C2  C 0 1 N N N N N N 13.558 0.489  -0.329 -2.858 0.916  0.485  C2  A1A8F 3  
A1A8F C3  C3  C 0 1 N N N N N N 12.149 1.104  -0.542 -2.723 0.359  1.903  C3  A1A8F 4  
A1A8F C4  C4  C 0 1 N N N N N N 13.480 -1.088 -0.369 -3.519 -0.132 -0.415 C4  A1A8F 5  
A1A8F C5  C5  C 0 1 N N N N N N 14.204 -1.884 0.749  -2.623 -1.371 -0.485 C5  A1A8F 6  
A1A8F C6  C6  C 0 1 N N R N N N 15.289 -1.109 1.522  -1.243 -0.968 -1.008 C6  A1A8F 7  
A1A8F C7  C7  C 0 1 N N N N N N 16.018 -2.075 2.564  -0.338 -2.201 -1.061 C7  A1A8F 8  
A1A8F C8  C8  C 0 1 Y N N N N N 14.749 0.546  3.523  0.648  0.325  -0.483 C8  A1A8F 9  
A1A8F C10 C9  C 0 1 Y N N N N N 15.207 2.098  5.388  3.013  0.472  -0.002 C10 A1A8F 10 
A1A8F C11 C10 C 0 1 Y N N N N N 15.130 1.880  3.948  1.708  0.156  0.421  C11 A1A8F 11 
A1A8F C12 C11 C 0 1 Y N N N N N 15.495 3.180  3.381  1.827  -0.300 1.805  C12 A1A8F 12 
A1A8F C13 C12 C 0 1 Y N N N N N 15.758 4.059  4.422  3.130  -0.238 2.124  C13 A1A8F 13 
A1A8F C14 C13 C 0 1 N N N N N N 14.165 1.059  1.052  -1.471 1.253  -0.066 C14 A1A8F 14 
A1A8F C9  C14 C 0 1 Y N N N N N 14.611 -0.009 5.865  2.165  1.061  -2.058 C9  A1A8F 15 
A1A8F N1  N1  N 0 1 N N N N N N 14.606 0.099  2.113  -0.652 0.034  -0.113 N1  A1A8F 16 
A1A8F N2  N2  N 0 1 Y N N N N N 14.494 -0.361 4.522  0.925  0.777  -1.703 N2  A1A8F 17 
A1A8F N3  N3  N 0 1 Y N N N N N 14.958 1.184  6.364  3.189  0.919  -1.244 N3  A1A8F 18 
A1A8F N4  N4  N 0 1 Y N N N N N 15.579 3.392  5.602  3.849  0.222  1.051  N4  A1A8F 19 
A1A8F H14 H1  H 0 1 N N N N N N 15.563 -3.492 3.833  0.271  -3.599 0.272  H14 A1A8F 20 
A1A8F H3  H2  H 0 1 N N N N N N 15.457 0.549  -1.441 -3.815 2.577  -0.499 H3  A1A8F 21 
A1A8F H4  H3  H 0 1 N N N N N N 13.995 0.602  -2.483 -4.706 1.941  0.905  H4  A1A8F 22 
A1A8F H2  H4  H 0 1 N N N N N N 14.491 2.059  -1.557 -3.245 2.928  1.150  H2  A1A8F 23 
A1A8F H6  H5  H 0 1 N N N N N N 11.488 0.804  0.285  -3.711 0.118  2.295  H6  A1A8F 24 
A1A8F H5  H6  H 0 1 N N N N N N 12.228 2.201  -0.568 -2.111 -0.542 1.883  H5  A1A8F 25 
A1A8F H7  H7  H 0 1 N N N N N N 11.732 0.744  -1.494 -2.251 1.105  2.543  H7  A1A8F 26 
A1A8F H8  H8  H 0 1 N N N N N N 12.416 -1.364 -0.329 -4.490 -0.406 -0.003 H8  A1A8F 27 
A1A8F H9  H9  H 0 1 N N N N N N 13.907 -1.412 -1.330 -3.651 0.279  -1.416 H9  A1A8F 28 
A1A8F H11 H10 H 0 1 N N N N N N 13.446 -2.217 1.473  -2.523 -1.804 0.510  H11 A1A8F 29 
A1A8F H10 H11 H 0 1 N N N N N N 14.680 -2.761 0.286  -3.068 -2.104 -1.159 H10 A1A8F 30 
A1A8F H1  H12 H 0 1 N N N N N N 16.046 -0.767 0.801  -1.342 -0.548 -2.009 H1  A1A8F 31 
A1A8F H12 H13 H 0 1 N N N N N N 16.754 -2.689 2.025  0.666  -1.902 -1.362 H12 A1A8F 32 
A1A8F H13 H14 H 0 1 N N N N N N 16.534 -1.462 3.317  -0.736 -2.914 -1.783 H13 A1A8F 33 
A1A8F H16 H15 H 0 1 N N N N N N 15.550 3.415  2.328  1.021  -0.624 2.447  H16 A1A8F 34 
A1A8F H17 H16 H 0 1 N N N N N N 16.053 5.093  4.318  3.548  -0.509 3.082  H17 A1A8F 35 
A1A8F H19 H17 H 0 1 N N N N N N 15.041 1.670  0.789  -1.569 1.663  -1.072 H19 A1A8F 36 
A1A8F H20 H18 H 0 1 N N N N N N 13.392 1.700  1.501  -0.992 1.988  0.580  H20 A1A8F 37 
A1A8F H15 H19 H 0 1 N N N N N N 14.398 -0.786 6.584  2.346  1.426  -3.059 H15 A1A8F 38 
A1A8F H18 H20 H 0 1 N N N N N N 15.705 3.801  6.506  4.811  0.352  1.041  H18 A1A8F 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 
A1A8F C1  C2  SING N N 1  
A1A8F C3  C2  SING N N 2  
A1A8F C4  C2  SING N N 3  
A1A8F C4  C5  SING N N 4  
A1A8F C2  C14 SING N N 5  
A1A8F C5  C6  SING N N 6  
A1A8F C14 N1  SING N N 7  
A1A8F C6  N1  SING N N 8  
A1A8F C6  C7  SING N N 9  
A1A8F N1  C8  SING N N 10 
A1A8F C7  O1  SING N N 11 
A1A8F C12 C11 SING Y N 12 
A1A8F C12 C13 DOUB Y N 13 
A1A8F C8  C11 DOUB Y N 14 
A1A8F C8  N2  SING Y N 15 
A1A8F C11 C10 SING Y N 16 
A1A8F C13 N4  SING Y N 17 
A1A8F N2  C9  DOUB Y N 18 
A1A8F C10 N4  SING Y N 19 
A1A8F C10 N3  DOUB Y N 20 
A1A8F C9  N3  SING Y N 21 
A1A8F O1  H14 SING N N 22 
A1A8F C1  H3  SING N N 23 
A1A8F C1  H4  SING N N 24 
A1A8F C1  H2  SING N N 25 
A1A8F C3  H6  SING N N 26 
A1A8F C3  H5  SING N N 27 
A1A8F C3  H7  SING N N 28 
A1A8F C4  H8  SING N N 29 
A1A8F C4  H9  SING N N 30 
A1A8F C5  H11 SING N N 31 
A1A8F C5  H10 SING N N 32 
A1A8F C6  H1  SING N N 33 
A1A8F C7  H12 SING N N 34 
A1A8F C7  H13 SING N N 35 
A1A8F C12 H16 SING N N 36 
A1A8F C13 H17 SING N N 37 
A1A8F C14 H19 SING N N 38 
A1A8F C14 H20 SING N N 39 
A1A8F C9  H15 SING N N 40 
A1A8F N4  H18 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 
A1A8F SMILES           ACDLabs              14.52   "OCC1CCC(C)(C)CN1c1ncnc2[NH]ccc12"                                                                                                   
A1A8F InChI            InChI                1.06    "InChI=1S/C14H20N4O/c1-14(2)5-3-10(7-19)18(8-14)13-11-4-6-15-12(11)16-9-17-13/h4,6,9-10,19H,3,5,7-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1" 
A1A8F InChIKey         InChI                1.06    KDELXGRWNSVRHC-SNVBAGLBSA-N                                                                                                          
A1A8F SMILES_CANONICAL CACTVS               3.385   "CC1(C)CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                             
A1A8F SMILES           CACTVS               3.385   "CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                              
A1A8F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO)C"                                                                                            
A1A8F SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C"                                                                                                 
# 
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 
A1A8F "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol"       
A1A8F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R})-5,5-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A8F "Create component" 2024-09-19 RCSB 
A1A8F "Initial release"  2025-06-11 RCSB 
# 
