data_A1BAP
# 
_chem_comp.id                                    A1BAP 
_chem_comp.name                                  "[(2S,4R)-4-methyl-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                               "C13 H18 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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAP 
_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        7HF3 
_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 
A1BAP N2  N1  N 0 1 Y N N N N N 14.741 -0.128 3.796  -0.749 -1.421 -0.981 N2  A1BAP 1  
A1BAP C3  C1  C 0 1 N N N N N N 15.793 1.241  -0.572 2.891  0.930  -1.290 C3  A1BAP 2  
A1BAP C6  C2  C 0 1 Y N N N N N 14.886 -0.112 5.167  -1.988 -1.841 -1.168 C6  A1BAP 3  
A1BAP C9  C3  C 0 1 Y N N N N N 15.367 3.647  3.632  -1.751 1.901  0.515  C9  A1BAP 4  
A1BAP C12 C4  C 0 1 N N N N N N 12.333 0.022  1.582  0.705  -0.781 1.989  C12 A1BAP 5  
A1BAP C1  C5  C 0 1 N N N N N N 16.021 -1.249 -0.206 5.034  0.701  -0.022 C1  A1BAP 6  
A1BAP C10 C6  C 0 1 Y N N N N N 15.602 4.269  4.853  -3.071 2.127  0.619  C10 A1BAP 7  
A1BAP C11 C7  C 0 1 N N S N N N 13.474 0.743  0.865  1.507  -0.667 0.691  C11 A1BAP 8  
A1BAP C13 C8  C 0 1 N N N N N N 13.755 -0.115 -0.367 2.886  -0.076 0.994  C13 A1BAP 9  
A1BAP C2  C9  C 0 1 N N R N N N 15.194 -0.118 -0.833 3.678  0.054  -0.310 C2  A1BAP 10 
A1BAP C4  C10 C 0 1 N N N N N N 15.669 1.740  0.868  1.513  0.309  -1.527 C4  A1BAP 11 
A1BAP C5  C11 C 0 1 Y N N N N N 14.855 1.046  3.111  -0.503 -0.229 -0.445 C5  A1BAP 12 
A1BAP C7  C12 C 0 1 Y N N N N N 15.274 2.099  5.272  -2.896 0.087  -0.299 C7  A1BAP 13 
A1BAP C8  C13 C 0 1 Y N N N N N 15.146 2.243  3.854  -1.594 0.575  -0.081 C8  A1BAP 14 
A1BAP N1  N2  N 0 1 N N N N N N 14.713 1.005  1.667  0.795  0.206  -0.250 N1  A1BAP 15 
A1BAP N3  N3  N 0 1 Y N N N N N 15.148 0.934  5.958  -3.039 -1.121 -0.844 N3  A1BAP 16 
A1BAP N4  N4  N 0 1 Y N N N N N 15.546 3.320  5.870  -3.766 1.049  0.134  N4  A1BAP 17 
A1BAP O1  O1  O 0 1 N N N N N N 11.178 0.806  1.416  -0.521 -1.469 1.732  O1  A1BAP 18 
A1BAP H6  H1  H 0 1 N N N N N N 16.862 1.196  -0.826 2.774  1.929  -0.871 H6  A1BAP 19 
A1BAP H7  H2  H 0 1 N N N N N N 15.290 1.967  -1.228 3.430  0.992  -2.235 H7  A1BAP 20 
A1BAP H10 H3  H 0 1 N N N N N N 14.774 -1.064 5.665  -2.143 -2.815 -1.607 H10 A1BAP 21 
A1BAP H11 H4  H 0 1 N N N N N N 15.353 4.139  2.671  -0.957 2.569  0.815  H11 A1BAP 22 
A1BAP H15 H5  H 0 1 N N N N N N 12.180 -0.974 1.140  1.285  -1.335 2.727  H15 A1BAP 23 
A1BAP H14 H6  H 0 1 N N N N N N 12.567 -0.083 2.652  0.489  0.216  2.371  H14 A1BAP 24 
A1BAP H5  H7  H 0 1 N N N N N N 15.545 -2.216 -0.424 4.881  1.688  0.416  H5  A1BAP 25 
A1BAP H4  H8  H 0 1 N N N N N N 17.037 -1.238 -0.628 5.593  0.078  0.676  H4  A1BAP 26 
A1BAP H3  H9  H 0 1 N N N N N N 16.075 -1.104 0.883  5.595  0.799  -0.951 H3  A1BAP 27 
A1BAP H12 H10 H 0 1 N N N N N N 15.797 5.322  4.991  -3.517 3.023  1.023  H12 A1BAP 28 
A1BAP H2  H11 H 0 1 N N N N N N 13.087 1.711  0.514  1.626  -1.657 0.249  H2  A1BAP 29 
A1BAP H18 H12 H 0 1 N N N N N N 13.131 0.259  -1.192 2.768  0.907  1.449  H18 A1BAP 30 
A1BAP H17 H13 H 0 1 N N N N N N 13.471 -1.151 -0.132 3.420  -0.733 1.681  H17 A1BAP 31 
A1BAP H1  H14 H 0 1 N N N N N N 15.191 -0.278 -1.921 3.829  -0.933 -0.744 H1  A1BAP 32 
A1BAP H8  H15 H 0 1 N N N N N N 16.655 1.659  1.348  0.945  0.938  -2.213 H8  A1BAP 33 
A1BAP H9  H16 H 0 1 N N N N N N 15.359 2.795  0.843  1.631  -0.685 -1.958 H9  A1BAP 34 
A1BAP H13 H17 H 0 1 N N N N N N 15.677 3.487  6.847  -4.733 0.979  0.105  H13 A1BAP 35 
A1BAP H16 H18 H 0 1 N N N N N N 10.445 0.387  1.851  -1.082 -1.578 2.512  H16 A1BAP 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 
A1BAP C2  C3  SING N N 1  
A1BAP C2  C13 SING N N 2  
A1BAP C2  C1  SING N N 3  
A1BAP C3  C4  SING N N 4  
A1BAP C13 C11 SING N N 5  
A1BAP C11 C12 SING N N 6  
A1BAP C11 N1  SING N N 7  
A1BAP C4  N1  SING N N 8  
A1BAP O1  C12 SING N N 9  
A1BAP N1  C5  SING N N 10 
A1BAP C5  N2  DOUB Y N 11 
A1BAP C5  C8  SING Y N 12 
A1BAP C9  C8  SING Y N 13 
A1BAP C9  C10 DOUB Y N 14 
A1BAP N2  C6  SING Y N 15 
A1BAP C8  C7  DOUB Y N 16 
A1BAP C10 N4  SING Y N 17 
A1BAP C6  N3  DOUB Y N 18 
A1BAP C7  N4  SING Y N 19 
A1BAP C7  N3  SING Y N 20 
A1BAP C3  H6  SING N N 21 
A1BAP C3  H7  SING N N 22 
A1BAP C6  H10 SING N N 23 
A1BAP C9  H11 SING N N 24 
A1BAP C12 H15 SING N N 25 
A1BAP C12 H14 SING N N 26 
A1BAP C1  H5  SING N N 27 
A1BAP C1  H4  SING N N 28 
A1BAP C1  H3  SING N N 29 
A1BAP C10 H12 SING N N 30 
A1BAP C11 H2  SING N N 31 
A1BAP C13 H18 SING N N 32 
A1BAP C13 H17 SING N N 33 
A1BAP C2  H1  SING N N 34 
A1BAP C4  H8  SING N N 35 
A1BAP C4  H9  SING N N 36 
A1BAP N4  H13 SING N N 37 
A1BAP O1  H16 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 
A1BAP SMILES           ACDLabs              14.52   "OCC1CC(C)CCN1c1ncnc2[NH]ccc12"                                                                                                 
A1BAP InChI            InChI                1.06    "InChI=1S/C13H18N4O/c1-9-3-5-17(10(6-9)7-18)13-11-2-4-14-12(11)15-8-16-13/h2,4,8-10,18H,3,5-7H2,1H3,(H,14,15,16)/t9-,10+/m1/s1" 
A1BAP InChIKey         InChI                1.06    WWFHMNWJIHDZIZ-ZJUUUORDSA-N                                                                                                     
A1BAP SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23"                                                                                      
A1BAP SMILES           CACTVS               3.385   "C[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23"                                                                                         
A1BAP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2"                                                                                     
A1BAP SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCN(C(C1)CO)c2c3cc[nH]c3ncn2"                                                                                               
# 
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 
A1BAP "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol"          
A1BAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S},4~{R})-4-methyl-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 
A1BAP "Create component" 2024-09-25 RCSB 
A1BAP "Initial release"  2025-06-11 RCSB 
# 
