data_A1A75
# 
_chem_comp.id                                    A1A75 
_chem_comp.name                                  "[(2R,5S)-5-tert-butyl-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                               "C16 H24 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-18 
_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                        288.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A75 
_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        7HDD 
_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 
A1A75 N2  N1  N 0 1 Y N N N N N 14.429 -0.357 4.186  -1.896 -1.684 -0.014 N2  A1A75 1  
A1A75 C3  C1  C 0 1 N N N N N N 13.743 2.030  -2.104 3.081  1.008  -1.753 C3  A1A75 2  
A1A75 C6  C2  C 0 1 N N N N N N 14.171 -0.573 -0.849 2.842  -0.773 0.563  C6  A1A75 3  
A1A75 C9  C3  C 0 1 N N N N N N 11.889 -0.089 1.210  0.682  -2.332 -0.671 C9  A1A75 4  
A1A75 C12 C4  C 0 1 Y N N N N N 15.170 2.029  5.233  -3.447 0.532  -0.182 C12 A1A75 5  
A1A75 C14 C5  C 0 1 Y N N N N N 15.192 3.327  3.386  -1.889 2.054  0.539  C14 A1A75 6  
A1A75 C1  C6  C 0 1 N N N N N N 15.840 2.935  -1.176 4.394  1.695  0.258  C1  A1A75 7  
A1A75 C10 C7  C 0 1 Y N N N N N 14.544 0.687  3.315  -1.337 -0.528 0.335  C10 A1A75 8  
A1A75 C11 C8  C 0 1 Y N N N N N 14.692 -0.144 5.516  -3.151 -1.737 -0.422 C11 A1A75 9  
A1A75 C13 C9  C 0 1 Y N N N N N 14.934 1.977  3.823  -2.115 0.637  0.259  C13 A1A75 10 
A1A75 C15 C10 C 0 1 Y N N N N N 15.551 4.098  4.482  -3.038 2.692  0.266  C15 A1A75 11 
A1A75 C16 C11 C 0 1 N N N N N N 14.704 1.262  0.835  0.760  0.459  -0.054 C16 A1A75 12 
A1A75 C2  C12 C 0 1 N N N N N N 15.164 1.651  -1.658 2.988  1.558  -0.329 C2  A1A75 13 
A1A75 C4  C13 C 0 1 N N N N N N 15.902 1.126  -2.897 2.311  2.930  -0.355 C4  A1A75 14 
A1A75 C5  C14 C 0 1 N N S N N N 15.118 0.589  -0.506 2.165  0.600  0.535  C5  A1A75 15 
A1A75 C7  C15 C 0 1 N N N N N N 13.854 -1.451 0.351  1.982  -1.741 1.379  C7  A1A75 16 
A1A75 C8  C16 C 0 1 N N R N N N 13.316 -0.666 1.568  0.582  -1.814 0.766  C8  A1A75 17 
A1A75 N1  N2  N 0 1 N N N N N N 14.259 0.398  1.929  -0.023 -0.477 0.763  N1  A1A75 18 
A1A75 N3  N3  N 0 1 Y N N N N N 15.057 0.993  6.106  -3.916 -0.671 -0.510 N3  A1A75 19 
A1A75 N4  N4  N 0 1 Y N N N N N 15.541 3.302  5.626  -3.978 1.792  -0.165 N4  A1A75 20 
A1A75 O1  O1  O 0 1 N N N N N N 11.697 1.118  1.895  1.339  -3.601 -0.676 O1  A1A75 21 
A1A75 H7  H1  H 0 1 N N N N N N 13.177 2.413  -1.242 3.564  0.031  -1.734 H7  A1A75 22 
A1A75 H6  H2  H 0 1 N N N N N N 13.798 2.807  -2.881 2.079  0.910  -2.171 H6  A1A75 23 
A1A75 H8  H3  H 0 1 N N N N N N 13.237 1.141  -2.509 3.667  1.690  -2.369 H8  A1A75 24 
A1A75 H12 H4  H 0 1 N N N N N N 13.230 -0.156 -1.237 2.947  -1.148 -0.456 H12 A1A75 25 
A1A75 H13 H5  H 0 1 N N N N N N 14.644 -1.194 -1.624 3.827  -0.684 1.021  H13 A1A75 26 
A1A75 H16 H6  H 0 1 N N N N N N 11.825 0.088  0.126  -0.319 -2.439 -1.089 H16 A1A75 27 
A1A75 H17 H7  H 0 1 N N N N N N 11.114 -0.810 1.510  1.253  -1.625 -1.273 H17 A1A75 28 
A1A75 H20 H8  H 0 1 N N N N N N 15.118 3.681  2.368  -0.973 2.501  0.898  H20 A1A75 29 
A1A75 H3  H9  H 0 1 N N N N N N 15.315 3.315  -0.288 4.980  2.378  -0.357 H3  A1A75 30 
A1A75 H4  H10 H 0 1 N N N N N N 16.888 2.723  -0.919 4.328  2.087  1.273  H4  A1A75 31 
A1A75 H5  H11 H 0 1 N N N N N N 15.804 3.690  -1.975 4.877  0.718  0.277  H5  A1A75 32 
A1A75 H19 H12 H 0 1 N N N N N N 14.591 -1.003 6.163  -3.565 -2.696 -0.696 H19 A1A75 33 
A1A75 H21 H13 H 0 1 N N N N N N 15.799 5.149  4.453  -3.198 3.755  0.372  H21 A1A75 34 
A1A75 H24 H14 H 0 1 N N N N N N 15.574 1.829  1.199  0.270  1.433  -0.062 H24 A1A75 35 
A1A75 H23 H15 H 0 1 N N N N N N 13.881 1.957  0.612  0.831  0.080  -1.074 H23 A1A75 36 
A1A75 H9  H16 H 0 1 N N N N N N 16.928 0.842  -2.620 1.309  2.832  -0.774 H9  A1A75 37 
A1A75 H11 H17 H 0 1 N N N N N N 15.373 0.247  -3.294 2.244  3.322  0.660  H11 A1A75 38 
A1A75 H10 H18 H 0 1 N N N N N N 15.934 1.913  -3.665 2.897  3.612  -0.971 H10 A1A75 39 
A1A75 H1  H19 H 0 1 N N N N N N 16.132 0.181  -0.383 2.097  0.993  1.550  H1  A1A75 40 
A1A75 H14 H20 H 0 1 N N N N N N 13.096 -2.189 0.051  2.438  -2.732 1.367  H14 A1A75 41 
A1A75 H15 H21 H 0 1 N N N N N N 14.774 -1.972 0.653  1.911  -1.386 2.407  H15 A1A75 42 
A1A75 H2  H22 H 0 1 N N N N N N 13.203 -1.362 2.412  -0.037 -2.492 1.353  H2  A1A75 43 
A1A75 H22 H23 H 0 1 N N N N N N 15.761 3.596  6.556  -4.886 2.017  -0.422 H22 A1A75 44 
A1A75 H18 H24 H 0 1 N N N N N N 10.840 1.470  1.684  1.437  -3.989 -1.556 H18 A1A75 45 
# 
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 
A1A75 C4  C2  SING N N 1  
A1A75 C3  C2  SING N N 2  
A1A75 C2  C1  SING N N 3  
A1A75 C2  C5  SING N N 4  
A1A75 C6  C5  SING N N 5  
A1A75 C6  C7  SING N N 6  
A1A75 C5  C16 SING N N 7  
A1A75 C7  C8  SING N N 8  
A1A75 C16 N1  SING N N 9  
A1A75 C9  C8  SING N N 10 
A1A75 C9  O1  SING N N 11 
A1A75 C8  N1  SING N N 12 
A1A75 N1  C10 SING N N 13 
A1A75 C10 C13 DOUB Y N 14 
A1A75 C10 N2  SING Y N 15 
A1A75 C14 C13 SING Y N 16 
A1A75 C14 C15 DOUB Y N 17 
A1A75 C13 C12 SING Y N 18 
A1A75 N2  C11 DOUB Y N 19 
A1A75 C15 N4  SING Y N 20 
A1A75 C12 N4  SING Y N 21 
A1A75 C12 N3  DOUB Y N 22 
A1A75 C11 N3  SING Y N 23 
A1A75 C3  H7  SING N N 24 
A1A75 C3  H6  SING N N 25 
A1A75 C3  H8  SING N N 26 
A1A75 C6  H12 SING N N 27 
A1A75 C6  H13 SING N N 28 
A1A75 C9  H16 SING N N 29 
A1A75 C9  H17 SING N N 30 
A1A75 C14 H20 SING N N 31 
A1A75 C1  H3  SING N N 32 
A1A75 C1  H4  SING N N 33 
A1A75 C1  H5  SING N N 34 
A1A75 C11 H19 SING N N 35 
A1A75 C15 H21 SING N N 36 
A1A75 C16 H24 SING N N 37 
A1A75 C16 H23 SING N N 38 
A1A75 C4  H9  SING N N 39 
A1A75 C4  H11 SING N N 40 
A1A75 C4  H10 SING N N 41 
A1A75 C5  H1  SING N N 42 
A1A75 C7  H14 SING N N 43 
A1A75 C7  H15 SING N N 44 
A1A75 C8  H2  SING N N 45 
A1A75 N4  H22 SING N N 46 
A1A75 O1  H18 SING N N 47 
# 
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 
A1A75 SMILES           ACDLabs              14.52   "CC(C)(C)C1CCC(CO)N(C1)c1ncnc2[NH]ccc12"                                                                                                        
A1A75 InChI            InChI                1.06    "InChI=1S/C16H24N4O/c1-16(2,3)11-4-5-12(9-21)20(8-11)15-13-6-7-17-14(13)18-10-19-15/h6-7,10-12,21H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12-/m1/s1" 
A1A75 InChIKey         InChI                1.06    WMHUPEMJXQCZKY-VXGBXAGGSA-N                                                                                                                     
A1A75 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)[C@@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                               
A1A75 SMILES           CACTVS               3.385   "CC(C)(C)[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                                  
A1A75 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)[C@@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO"                                                                                              
A1A75 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C1CCC(N(C1)c2c3cc[nH]c3ncn2)CO"                                                                                                        
# 
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 
A1A75 "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol"             
A1A75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},5~{S})-5-~{tert}-butyl-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 
A1A75 "Create component" 2024-09-18 RCSB 
A1A75 "Initial release"  2025-06-11 RCSB 
# 
