data_A1BBT
# 
_chem_comp.id                                    A1BBT 
_chem_comp.name                                  "[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_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                        230.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBT 
_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        7HFS 
_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 
A1BBT N2  N1  N 0 1 Y N N N N N 15.012 -0.138 3.770  -0.431 -1.557 -0.655 N2  A1BBT 1  
A1BBT C3  C1  C 0 1 N N N N N N 13.638 0.035  -0.016 3.314  0.078  -0.386 C3  A1BBT 2  
A1BBT C6  C2  C 0 1 N N N N N N 15.210 2.176  0.851  0.994  1.541  -0.774 C6  A1BBT 3  
A1BBT C9  C3  C 0 1 Y N N N N N 15.325 2.063  5.306  -2.740 -0.268 -0.061 C9  A1BBT 4  
A1BBT C12 C4  C 0 1 Y N N N N N 15.641 4.266  4.952  -3.152 1.790  0.733  C12 A1BBT 5  
A1BBT C1  C5  C 0 1 N N N N N N 15.898 -0.874 0.375  2.023  -1.835 0.504  C1  A1BBT 6  
A1BBT C10 C6  C 0 1 Y N N N N N 15.337 2.238  3.905  -1.505 0.380  0.124  C10 A1BBT 7  
A1BBT C11 C7  C 0 1 Y N N N N N 15.545 3.661  3.719  -1.815 1.712  0.640  C11 A1BBT 8  
A1BBT C2  C8  C 0 1 N N S N N N 14.666 -0.234 1.037  1.991  -0.630 -0.438 C2  A1BBT 9  
A1BBT C4  C9  C 0 1 N N N N N N 13.293 1.250  -0.425 3.430  1.370  -0.337 C4  A1BBT 10 
A1BBT C5  C10 C 0 1 N N N N N N 13.975 2.468  0.022  2.246  2.295  -0.319 C5  A1BBT 11 
A1BBT C7  C11 C 0 1 Y N N N N N 15.161 1.054  3.138  -0.327 -0.314 -0.193 C7  A1BBT 12 
A1BBT C8  C12 C 0 1 Y N N N N N 15.010 -0.165 5.136  -1.613 -2.127 -0.814 C8  A1BBT 13 
A1BBT N1  N2  N 0 1 N N N N N N 15.143 0.994  1.706  0.912  0.279  -0.029 N1  A1BBT 14 
A1BBT N3  N3  N 0 1 Y N N N N N 15.164 0.877  5.963  -2.741 -1.515 -0.530 N3  A1BBT 15 
A1BBT N4  N4  N 0 1 Y N N N N N 15.511 3.278  5.929  -3.717 0.612  0.317  N4  A1BBT 16 
A1BBT O1  O1  O 0 1 N N N N N N 15.443 -2.071 -0.189 2.389  -1.404 1.816  O1  A1BBT 17 
A1BBT H5  H1  H 0 1 N N N N N N 13.146 -0.812 -0.472 4.215  -0.519 -0.384 H5  A1BBT 18 
A1BBT H9  H2  H 0 1 N N N N N N 16.056 2.044  0.160  0.108  2.143  -0.573 H9  A1BBT 19 
A1BBT H10 H3  H 0 1 N N N N N N 15.396 3.048  1.496  1.061  1.332  -1.841 H10 A1BBT 20 
A1BBT H13 H4  H 0 1 N N N N N N 15.791 5.320  5.132  -3.701 2.652  1.083  H13 A1BBT 21 
A1BBT H4  H5  H 0 1 N N N N N N 16.676 -1.075 1.126  1.036  -2.297 0.536  H4  A1BBT 22 
A1BBT H3  H6  H 0 1 N N N N N N 16.303 -0.212 -0.405 2.753  -2.559 0.142  H3  A1BBT 23 
A1BBT H12 H7  H 0 1 N N N N N N 15.614 4.165  2.766  -1.105 2.484  0.896  H12 A1BBT 24 
A1BBT H1  H8  H 0 1 N N N N N N 14.257 -0.931 1.783  1.804  -0.972 -1.456 H1  A1BBT 25 
A1BBT H6  H9  H 0 1 N N N N N N 12.471 1.345  -1.120 4.421  1.798  -0.307 H6  A1BBT 26 
A1BBT H7  H10 H 0 1 N N N N N N 14.274 3.049  -0.863 2.430  3.132  -0.993 H7  A1BBT 27 
A1BBT H8  H11 H 0 1 N N N N N N 13.275 3.060  0.630  2.096  2.672  0.692  H8  A1BBT 28 
A1BBT H11 H12 H 0 1 N N N N N N 14.869 -1.131 5.599  -1.653 -3.138 -1.192 H11 A1BBT 29 
A1BBT H14 H13 H 0 1 N N N N N N 15.547 3.427  6.917  -4.669 0.429  0.294  H14 A1BBT 30 
A1BBT H2  H14 H 0 1 N N N N N N 16.166 -2.515 -0.616 2.430  -2.118 2.468  H2  A1BBT 31 
# 
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 
A1BBT C4  C3  DOUB N N 1  
A1BBT C4  C5  SING N N 2  
A1BBT O1  C1  SING N N 3  
A1BBT C3  C2  SING N N 4  
A1BBT C5  C6  SING N N 5  
A1BBT C1  C2  SING N N 6  
A1BBT C6  N1  SING N N 7  
A1BBT C2  N1  SING N N 8  
A1BBT N1  C7  SING N N 9  
A1BBT C7  N2  DOUB Y N 10 
A1BBT C7  C10 SING Y N 11 
A1BBT C11 C10 SING Y N 12 
A1BBT C11 C12 DOUB Y N 13 
A1BBT N2  C8  SING Y N 14 
A1BBT C10 C9  DOUB Y N 15 
A1BBT C12 N4  SING Y N 16 
A1BBT C8  N3  DOUB Y N 17 
A1BBT C9  N4  SING Y N 18 
A1BBT C9  N3  SING Y N 19 
A1BBT C3  H5  SING N N 20 
A1BBT C6  H9  SING N N 21 
A1BBT C6  H10 SING N N 22 
A1BBT C12 H13 SING N N 23 
A1BBT C1  H4  SING N N 24 
A1BBT C1  H3  SING N N 25 
A1BBT C11 H12 SING N N 26 
A1BBT C2  H1  SING N N 27 
A1BBT C4  H6  SING N N 28 
A1BBT C5  H7  SING N N 29 
A1BBT C5  H8  SING N N 30 
A1BBT C8  H11 SING N N 31 
A1BBT N4  H14 SING N N 32 
A1BBT O1  H2  SING N N 33 
# 
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 
A1BBT SMILES           ACDLabs              14.52   "OCC1C=CCCN1c1ncnc2[NH]ccc12"                                                                                         
A1BBT InChI            InChI                1.06    "InChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1" 
A1BBT InChIKey         InChI                1.06    CNRYQVWOBWHMPI-VIFPVBQESA-N                                                                                           
A1BBT SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1C=CCCN1c2ncnc3[nH]ccc23"                                                                                    
A1BBT SMILES           CACTVS               3.385   "OC[CH]1C=CCCN1c2ncnc3[nH]ccc23"                                                                                      
A1BBT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCC=C[C@H]3CO"                                                                                   
A1BBT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCC=CC3CO"                                                                                       
# 
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 
A1BBT "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol"       
A1BBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(6~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2~{H}-pyridin-6-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 
A1BBT "Create component" 2024-10-01 RCSB 
A1BBT "Initial release"  2025-06-11 RCSB 
# 
