data_A1BAY
# 
_chem_comp.id                                    A1BAY 
_chem_comp.name                                  "2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_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                        274.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAY 
_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        7HFC 
_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 
A1BAY N2  N1  N 0 1 Y N N N N N 14.704 -0.018 4.267  -0.469 -0.721 -1.313 N2  A1BAY 1  
A1BAY C3  C1  C 0 1 N N N N N N 11.704 0.300  2.185  1.979  -1.560 1.898  C3  A1BAY 2  
A1BAY C6  C2  C 0 1 Y N N N N N 14.961 -0.051 5.612  -1.495 -1.515 -1.560 C6  A1BAY 3  
A1BAY C9  C3  C 0 1 Y N N N N N 15.220 3.773  4.149  -2.406 1.644  0.906  C9  A1BAY 4  
A1BAY C12 C4  C 0 1 N N N N N N 14.857 2.072  0.037  2.679  1.635  -1.113 C12 A1BAY 5  
A1BAY C14 C5  C 0 1 N N N N N N 16.540 0.277  0.062  3.930  0.800  0.928  C14 A1BAY 6  
A1BAY C1  C6  C 0 1 N N N N N N 12.006 -0.857 0.047  -0.402 -0.854 1.626  C1  A1BAY 7  
A1BAY C10 C7  C 0 1 Y N N N N N 15.543 4.369  5.338  -3.704 1.352  1.088  C10 A1BAY 8  
A1BAY C11 C8  C 0 1 N N N N N N 14.307 2.421  1.413  1.190  1.519  -1.525 C11 A1BAY 9  
A1BAY C13 C9  C 0 1 N N N N N N 15.038 0.551  -0.009 2.802  0.501  -0.062 C13 A1BAY 10 
A1BAY C15 C10 C 0 1 N N N N N N 14.692 0.014  -1.406 3.031  -0.848 -0.747 C15 A1BAY 11 
A1BAY C2  C11 C 0 1 N N N N N N 12.700 -0.564 1.389  0.973  -0.895 0.957  C2  A1BAY 12 
A1BAY C4  C12 C 0 1 N N R N N N 14.227 0.022  1.333  1.431  0.532  0.646  C4  A1BAY 13 
A1BAY C5  C13 C 0 1 Y N N N N N 14.739 1.171  3.607  -0.600 0.347  -0.532 C5  A1BAY 14 
A1BAY C7  C14 C 0 1 Y N N N N N 15.304 2.168  5.741  -2.924 -0.261 -0.263 C7  A1BAY 15 
A1BAY C8  C15 C 0 1 Y N N N N N 15.061 2.365  4.349  -1.860 0.612  0.027  C8  A1BAY 16 
A1BAY N1  N2  N 0 1 N N N N N N 14.462 1.181  2.196  0.478  1.175  -0.276 N1  A1BAY 17 
A1BAY N3  N3  N 0 1 Y N N N N N 15.265 0.982  6.400  -2.693 -1.304 -1.058 N3  A1BAY 18 
A1BAY N4  N4  N 0 1 Y N N N N N 15.589 3.395  6.332  -4.026 0.214  0.394  N4  A1BAY 19 
A1BAY O1  O1  O 0 1 N N N N N N 12.826 -1.712 2.166  0.891  -1.643 -0.258 O1  A1BAY 20 
A1BAY H7  H1  H 0 1 N N N N N N 12.137 0.550  3.165  1.758  -2.624 1.973  H7  A1BAY 21 
A1BAY H5  H2  H 0 1 N N N N N N 11.496 1.226  1.629  2.988  -1.425 1.507  H5  A1BAY 22 
A1BAY H6  H3  H 0 1 N N N N N N 10.768 -0.259 2.330  1.909  -1.104 2.886  H6  A1BAY 23 
A1BAY H9  H4  H 0 1 N N N N N N 14.912 -1.020 6.087  -1.345 -2.372 -2.200 H9  A1BAY 24 
A1BAY H10 H5  H 0 1 N N N N N N 15.103 4.286  3.206  -1.870 2.481  1.328  H10 A1BAY 25 
A1BAY H15 H6  H 0 1 N N N N N N 15.825 2.571  -0.119 3.335  1.453  -1.964 H15 A1BAY 26 
A1BAY H16 H7  H 0 1 N N N N N N 14.150 2.391  -0.743 2.885  2.607  -0.664 H16 A1BAY 27 
A1BAY H17 H8  H 0 1 N N N N N N 16.930 0.619  1.032  3.733  1.750  1.426  H17 A1BAY 28 
A1BAY H18 H9  H 0 1 N N N N N N 16.721 -0.803 -0.046 3.982  0.004  1.671  H18 A1BAY 29 
A1BAY H19 H10 H 0 1 N N N N N N 17.050 0.817  -0.750 4.877  0.860  0.393  H19 A1BAY 30 
A1BAY H4  H11 H 0 1 N N N N N N 10.993 -1.243 0.234  -0.445 -1.606 2.414  H4  A1BAY 31 
A1BAY H3  H12 H 0 1 N N N N N N 11.942 0.069  -0.543 -0.568 0.133  2.056  H3  A1BAY 32 
A1BAY H2  H13 H 0 1 N N N N N N 12.587 -1.607 -0.510 -1.173 -1.062 0.884  H2  A1BAY 33 
A1BAY H11 H14 H 0 1 N N N N N N 15.731 5.423  5.482  -4.391 1.926  1.692  H11 A1BAY 34 
A1BAY H13 H15 H 0 1 N N N N N N 14.883 3.242  1.866  0.830  2.470  -1.918 H13 A1BAY 35 
A1BAY H14 H16 H 0 1 N N N N N N 13.248 2.710  1.347  1.062  0.729  -2.265 H14 A1BAY 36 
A1BAY H20 H17 H 0 1 N N N N N N 14.827 -1.078 -1.423 4.014  -0.855 -1.217 H20 A1BAY 37 
A1BAY H21 H18 H 0 1 N N N N N N 13.646 0.258  -1.644 2.976  -1.646 -0.006 H21 A1BAY 38 
A1BAY H22 H19 H 0 1 N N N N N N 15.355 0.477  -2.151 2.265  -1.005 -1.506 H22 A1BAY 39 
A1BAY H1  H20 H 0 1 N N N N N N 14.852 -0.792 1.729  1.504  1.107  1.569  H1  A1BAY 40 
A1BAY H12 H21 H 0 1 N N N N N N 15.791 3.550  7.299  -4.905 -0.194 0.372  H12 A1BAY 41 
A1BAY H8  H22 H 0 1 N N N N N N 13.257 -1.495 2.984  0.605  -2.559 -0.136 H8  A1BAY 42 
# 
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 
A1BAY C15 C13 SING N N 1  
A1BAY C13 C12 SING N N 2  
A1BAY C13 C14 SING N N 3  
A1BAY C13 C4  SING N N 4  
A1BAY C12 C11 SING N N 5  
A1BAY C1  C2  SING N N 6  
A1BAY C4  C2  SING N N 7  
A1BAY C4  N1  SING N N 8  
A1BAY C2  O1  SING N N 9  
A1BAY C2  C3  SING N N 10 
A1BAY C11 N1  SING N N 11 
A1BAY N1  C5  SING N N 12 
A1BAY C5  N2  DOUB Y N 13 
A1BAY C5  C8  SING Y N 14 
A1BAY C9  C8  SING Y N 15 
A1BAY C9  C10 DOUB Y N 16 
A1BAY N2  C6  SING Y N 17 
A1BAY C8  C7  DOUB Y N 18 
A1BAY C10 N4  SING Y N 19 
A1BAY C6  N3  DOUB Y N 20 
A1BAY C7  N4  SING Y N 21 
A1BAY C7  N3  SING Y N 22 
A1BAY C3  H7  SING N N 23 
A1BAY C3  H5  SING N N 24 
A1BAY C3  H6  SING N N 25 
A1BAY C6  H9  SING N N 26 
A1BAY C9  H10 SING N N 27 
A1BAY C12 H15 SING N N 28 
A1BAY C12 H16 SING N N 29 
A1BAY C14 H17 SING N N 30 
A1BAY C14 H18 SING N N 31 
A1BAY C14 H19 SING N N 32 
A1BAY C1  H4  SING N N 33 
A1BAY C1  H3  SING N N 34 
A1BAY C1  H2  SING N N 35 
A1BAY C10 H11 SING N N 36 
A1BAY C11 H13 SING N N 37 
A1BAY C11 H14 SING N N 38 
A1BAY C15 H20 SING N N 39 
A1BAY C15 H21 SING N N 40 
A1BAY C15 H22 SING N N 41 
A1BAY C4  H1  SING N N 42 
A1BAY N4  H12 SING N N 43 
A1BAY O1  H8  SING N N 44 
# 
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 
A1BAY SMILES           ACDLabs              14.52   "CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12"                                                                                             
A1BAY InChI            InChI                1.06    "InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m1/s1" 
A1BAY InChIKey         InChI                1.06    RDZRWLKFTQRCPN-CYBMUJFWSA-N                                                                                                         
A1BAY SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)[C@@H]1N(CCC1(C)C)c2ncnc3[nH]ccc23"                                                                                        
A1BAY SMILES           CACTVS               3.385   "CC(C)(O)[CH]1N(CCC1(C)C)c2ncnc3[nH]ccc23"                                                                                          
A1BAY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CCN([C@H]1C(C)(C)O)c2c3cc[nH]c3ncn2)C"                                                                                         
A1BAY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCN(C1C(C)(C)O)c2c3cc[nH]c3ncn2)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 
A1BAY "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol"       
A1BAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(2~{R})-3,3-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-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 
A1BAY "Create component" 2024-09-25 RCSB 
A1BAY "Initial release"  2025-06-11 RCSB 
# 
