data_A1A8E
# 
_chem_comp.id                                    A1A8E 
_chem_comp.name                                  "[(2S)-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                     A1A8E 
_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 
A1A8E C1  C1  C 0 1 N N N N N N 12.227 0.768  -1.003 2.727  -0.346 -1.903 C1  A1A8E 1  
A1A8E C2  C2  C 0 1 N N N N N N 12.215 0.555  0.560  2.863  -0.909 -0.487 C2  A1A8E 2  
A1A8E C3  C3  C 0 1 N N N N N N 10.809 0.882  1.099  3.728  -2.171 -0.520 C3  A1A8E 3  
A1A8E C4  C4  C 0 1 N N N N N N 12.622 -0.896 0.899  3.519  0.137  0.419  C4  A1A8E 4  
A1A8E C5  C5  C 0 1 N N N N N N 14.014 -1.199 0.324  2.618  1.373  0.493  C5  A1A8E 5  
A1A8E C6  C6  C 0 1 N N S N N N 15.139 -0.268 0.910  1.239  0.963  1.012  C6  A1A8E 6  
A1A8E C7  C7  C 0 1 N N N N N N 16.063 0.288  -0.307 0.329  2.192  1.069  C7  A1A8E 7  
A1A8E C8  C8  C 0 1 Y N N N N N 14.804 0.909  3.180  -0.647 -0.335 0.479  C8  A1A8E 8  
A1A8E C9  C9  C 0 1 Y N N N N N 14.902 -0.246 5.299  -2.165 -1.068 2.054  C9  A1A8E 9  
A1A8E C10 C10 C 0 1 Y N N N N N 15.319 1.977  5.316  -3.013 -0.471 0.000  C10 A1A8E 10 
A1A8E C11 C11 C 0 1 Y N N N N N 15.132 2.128  3.886  -1.707 -0.160 -0.423 C11 A1A8E 11 
A1A8E C12 C12 C 0 1 Y N N N N N 15.366 3.564  3.628  -1.826 0.300  -1.806 C12 A1A8E 12 
A1A8E C13 C13 C 0 1 Y N N N N N 15.664 4.174  4.847  -3.129 0.244  -2.124 C13 A1A8E 13 
A1A8E C14 C14 C 0 1 N N N N N N 13.263 1.502  1.271  1.476  -1.253 0.061  C14 A1A8E 14 
A1A8E N1  N1  N 0 1 N N N N N N 14.563 0.874  1.730  0.653  -0.038 0.112  N1  A1A8E 15 
A1A8E N2  N2  N 0 1 Y N N N N N 14.692 -0.249 3.917  -0.924 -0.789 1.698  N2  A1A8E 16 
A1A8E N3  N3  N 0 1 Y N N N N N 15.218 0.818  6.044  -3.189 -0.919 1.242  N3  A1A8E 17 
A1A8E N4  N4  N 0 1 Y N N N N N 15.624 3.209  5.786  -3.849 -0.216 -1.051 N4  A1A8E 18 
A1A8E O1  O1  O 0 1 N N N N N N 15.982 1.698  -0.402 0.277  2.806  -0.221 O1  A1A8E 19 
A1A8E H3  H1  H 0 1 N N N N N N 11.936 1.803  -1.235 3.715  -0.098 -2.291 H3  A1A8E 20 
A1A8E H4  H2  H 0 1 N N N N N N 13.238 0.576  -1.391 2.260  -1.091 -2.547 H4  A1A8E 21 
A1A8E H2  H3  H 0 1 N N N N N N 11.515 0.073  -1.473 2.110  0.552  -1.879 H2  A1A8E 22 
A1A8E H6  H4  H 0 1 N N N N N N 10.791 0.736  2.189  4.716  -1.924 -0.908 H6  A1A8E 23 
A1A8E H7  H5  H 0 1 N N N N N N 10.561 1.928  0.865  3.824  -2.572 0.490  H7  A1A8E 24 
A1A8E H5  H6  H 0 1 N N N N N N 10.072 0.216  0.628  3.260  -2.916 -1.163 H5  A1A8E 25 
A1A8E H9  H7  H 0 1 N N N N N N 11.889 -1.591 0.464  3.651  -0.278 1.418  H9  A1A8E 26 
A1A8E H8  H8  H 0 1 N N N N N N 12.644 -1.023 1.991  4.490  0.416  0.009  H8  A1A8E 27 
A1A8E H10 H9  H 0 1 N N N N N N 14.269 -2.244 0.555  3.060  2.105  1.170  H10 A1A8E 28 
A1A8E H11 H10 H 0 1 N N N N N N 13.980 -1.063 -0.767 2.518  1.810  -0.501 H11 A1A8E 29 
A1A8E H1  H11 H 0 1 N N N N N N 15.783 -0.879 1.560  1.338  0.539  2.011  H1  A1A8E 30 
A1A8E H13 H12 H 0 1 N N N N N N 15.719 -0.157 -1.252 -0.674 1.888  1.367  H13 A1A8E 31 
A1A8E H12 H13 H 0 1 N N N N N N 17.109 -0.001 -0.126 0.724  2.903  1.794  H12 A1A8E 32 
A1A8E H15 H14 H 0 1 N N N N N N 14.799 -1.191 5.812  -2.346 -1.435 3.054  H15 A1A8E 33 
A1A8E H16 H15 H 0 1 N N N N N N 15.315 4.054  2.667  -1.020 0.623  -2.448 H16 A1A8E 34 
A1A8E H17 H16 H 0 1 N N N N N N 15.884 5.219  5.007  -3.548 0.520  -3.080 H17 A1A8E 35 
A1A8E H19 H17 H 0 1 N N N N N N 13.515 2.306  0.564  1.000  -1.987 -0.589 H19 A1A8E 36 
A1A8E H20 H18 H 0 1 N N N N N N 12.773 1.933  2.156  1.574  -1.667 1.065  H20 A1A8E 37 
A1A8E H18 H19 H 0 1 N N N N N N 15.805 3.389  6.753  -4.811 -0.342 -1.040 H18 A1A8E 38 
A1A8E H14 H20 H 0 1 N N N N N N 16.529 2.000  -1.118 -0.283 3.593  -0.259 H14 A1A8E 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 
A1A8E C1  C2  SING N N 1  
A1A8E O1  C7  SING N N 2  
A1A8E C7  C6  SING N N 3  
A1A8E C5  C4  SING N N 4  
A1A8E C5  C6  SING N N 5  
A1A8E C2  C4  SING N N 6  
A1A8E C2  C3  SING N N 7  
A1A8E C2  C14 SING N N 8  
A1A8E C6  N1  SING N N 9  
A1A8E C14 N1  SING N N 10 
A1A8E N1  C8  SING N N 11 
A1A8E C8  C11 DOUB Y N 12 
A1A8E C8  N2  SING Y N 13 
A1A8E C12 C11 SING Y N 14 
A1A8E C12 C13 DOUB Y N 15 
A1A8E C11 C10 SING Y N 16 
A1A8E N2  C9  DOUB Y N 17 
A1A8E C13 N4  SING Y N 18 
A1A8E C9  N3  SING Y N 19 
A1A8E C10 N4  SING Y N 20 
A1A8E C10 N3  DOUB Y N 21 
A1A8E C1  H3  SING N N 22 
A1A8E C1  H4  SING N N 23 
A1A8E C1  H2  SING N N 24 
A1A8E C3  H6  SING N N 25 
A1A8E C3  H7  SING N N 26 
A1A8E C3  H5  SING N N 27 
A1A8E C4  H9  SING N N 28 
A1A8E C4  H8  SING N N 29 
A1A8E C5  H10 SING N N 30 
A1A8E C5  H11 SING N N 31 
A1A8E C6  H1  SING N N 32 
A1A8E C7  H13 SING N N 33 
A1A8E C7  H12 SING N N 34 
A1A8E C9  H15 SING N N 35 
A1A8E C12 H16 SING N N 36 
A1A8E C13 H17 SING N N 37 
A1A8E C14 H19 SING N N 38 
A1A8E C14 H20 SING N N 39 
A1A8E N4  H18 SING N N 40 
A1A8E O1  H14 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 
A1A8E SMILES           ACDLabs              14.52   "OCC1CCC(C)(C)CN1c1ncnc2[NH]ccc12"                                                                                                   
A1A8E 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-/m0/s1" 
A1A8E InChIKey         InChI                1.06    KDELXGRWNSVRHC-JTQLQIEISA-N                                                                                                          
A1A8E SMILES_CANONICAL CACTVS               3.385   "CC1(C)CC[C@@H](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                            
A1A8E SMILES           CACTVS               3.385   "CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                              
A1A8E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C"                                                                                             
A1A8E 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 
A1A8E "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol"       
A1A8E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S})-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 
A1A8E "Create component" 2024-09-19 RCSB 
A1A8E "Initial release"  2025-06-11 RCSB 
# 
