data_A1BBQ
# 
_chem_comp.id                                    A1BBQ 
_chem_comp.name                                  "4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O2" 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBQ 
_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        7HFP 
_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 
A1BBQ N2  N1  N 0 1 Y N N N N N 14.974 0.047  4.018  -1.419 -1.720 0.074  N2  A1BBQ 1  
A1BBQ C3  C1  C 0 1 N N N N N N 13.943 -1.060 1.148  2.317  -0.126 0.347  C3  A1BBQ 2  
A1BBQ C6  C2  C 0 1 N N N N N N 13.050 -3.002 -0.262 3.722  1.138  -1.283 C6  A1BBQ 3  
A1BBQ C9  C3  C 0 1 Y N N N N N 14.992 0.033  5.385  -2.577 -2.306 -0.177 C9  A1BBQ 4  
A1BBQ C12 C4  C 0 1 Y N N N N N 15.466 3.865  3.917  -2.793 1.797  -0.059 C12 A1BBQ 5  
A1BBQ C1  C5  C 0 1 N N N N N N 14.955 2.348  1.086  -0.201 1.088  1.583  C1  A1BBQ 6  
A1BBQ C10 C6  C 0 1 Y N N N N N 15.258 2.252  5.502  -3.693 -0.298 -0.318 C10 A1BBQ 7  
A1BBQ C11 C7  C 0 1 Y N N N N N 15.266 2.429  4.086  -2.482 0.368  -0.054 C11 A1BBQ 8  
A1BBQ C13 C8  C 0 1 Y N N N N N 15.546 4.447  5.175  -4.107 1.907  -0.314 C13 A1BBQ 9  
A1BBQ C2  C9  C 0 1 N N N N N N 15.206 -0.134 1.224  0.956  -0.786 0.578  C2  A1BBQ 10 
A1BBQ C4  C10 C 0 1 N N N N N N 12.719 -0.257 0.615  3.417  -1.191 0.395  C4  A1BBQ 11 
A1BBQ C5  C11 C 0 1 N N N N N N 11.601 -1.129 0.041  4.765  -0.535 0.085  C5  A1BBQ 12 
A1BBQ C7  C12 C 0 1 N N N N N N 14.275 -2.261 0.257  2.332  0.549  -1.028 C7  A1BBQ 13 
A1BBQ C8  C13 C 0 1 Y N N N N N 15.096 1.211  3.342  -1.322 -0.396 0.144  C8  A1BBQ 14 
A1BBQ N1  N2  N 0 1 N N N N N N 15.078 1.137  1.928  -0.108 0.213  0.407  N1  A1BBQ 15 
A1BBQ N3  N3  N 0 1 Y N N N N N 15.116 1.083  6.163  -3.688 -1.629 -0.369 N3  A1BBQ 16 
A1BBQ N4  N4  N 0 1 Y N N N N N 15.420 3.455  6.108  -4.656 0.661  -0.471 N4  A1BBQ 17 
A1BBQ O1  O1  O 0 1 N N N N N N 13.605 -1.516 2.430  2.553  0.851  1.363  O1  A1BBQ 18 
A1BBQ O2  O2  O 0 1 N N N N N N 12.078 -2.149 -0.804 4.702  0.099  -1.194 O2  A1BBQ 19 
A1BBQ H12 H1  H 0 1 N N N N N N 12.600 -3.560 0.572  3.751  1.583  -2.277 H12 A1BBQ 20 
A1BBQ H11 H2  H 0 1 N N N N N N 13.372 -3.706 -1.043 3.935  1.903  -0.536 H11 A1BBQ 21 
A1BBQ H15 H3  H 0 1 N N N N N N 14.896 -0.928 5.868  -2.612 -3.384 -0.226 H15 A1BBQ 22 
A1BBQ H16 H4  H 0 1 N N N N N N 15.539 4.386  2.974  -2.099 2.607  0.109  H16 A1BBQ 23 
A1BBQ H1  H5  H 0 1 N N N N N N 14.866 3.235  1.730  0.701  1.695  1.657  H1  A1BBQ 24 
A1BBQ H3  H6  H 0 1 N N N N N N 15.848 2.445  0.450  -1.070 1.739  1.484  H3  A1BBQ 25 
A1BBQ H2  H7  H 0 1 N N N N N N 14.060 2.264  0.452  -0.304 0.480  2.482  H2  A1BBQ 26 
A1BBQ H17 H8  H 0 1 N N N N N N 15.684 5.498  5.381  -4.649 2.838  -0.385 H17 A1BBQ 27 
A1BBQ H4  H9  H 0 1 N N N N N N 16.002 -0.706 1.723  0.816  -1.592 -0.142 H4  A1BBQ 28 
A1BBQ H5  H10 H 0 1 N N N N N N 15.509 0.093  0.191  0.915  -1.191 1.589  H5  A1BBQ 29 
A1BBQ H7  H11 H 0 1 N N N N N N 13.069 0.421  -0.177 3.449  -1.637 1.389  H7  A1BBQ 30 
A1BBQ H8  H12 H 0 1 N N N N N N 12.305 0.333  1.446  3.208  -1.964 -0.345 H8  A1BBQ 31 
A1BBQ H9  H13 H 0 1 N N N N N N 10.917 -0.488 -0.535 4.991  0.209  0.849  H9  A1BBQ 32 
A1BBQ H10 H14 H 0 1 N N N N N N 11.054 -1.592 0.876  5.546  -1.295 0.076  H10 A1BBQ 33 
A1BBQ H13 H15 H 0 1 N N N N N N 14.885 -2.966 0.840  2.102  -0.188 -1.797 H13 A1BBQ 34 
A1BBQ H14 H16 H 0 1 N N N N N N 14.854 -1.902 -0.607 1.589  1.346  -1.051 H14 A1BBQ 35 
A1BBQ H18 H17 H 0 1 N N N N N N 15.444 3.596  7.098  -5.591 0.485  -0.661 H18 A1BBQ 36 
A1BBQ H6  H18 H 0 1 N N N N N N 13.398 -0.774 2.986  3.399  1.309  1.278  H6  A1BBQ 37 
# 
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 
A1BBQ O2  C6  SING N N 1  
A1BBQ O2  C5  SING N N 2  
A1BBQ C6  C7  SING N N 3  
A1BBQ C5  C4  SING N N 4  
A1BBQ C7  C3  SING N N 5  
A1BBQ C4  C3  SING N N 6  
A1BBQ C1  N1  SING N N 7  
A1BBQ C3  C2  SING N N 8  
A1BBQ C3  O1  SING N N 9  
A1BBQ C2  N1  SING N N 10 
A1BBQ N1  C8  SING N N 11 
A1BBQ C8  N2  DOUB Y N 12 
A1BBQ C8  C11 SING Y N 13 
A1BBQ C12 C11 SING Y N 14 
A1BBQ C12 C13 DOUB Y N 15 
A1BBQ N2  C9  SING Y N 16 
A1BBQ C11 C10 DOUB Y N 17 
A1BBQ C13 N4  SING Y N 18 
A1BBQ C9  N3  DOUB Y N 19 
A1BBQ C10 N4  SING Y N 20 
A1BBQ C10 N3  SING Y N 21 
A1BBQ C6  H12 SING N N 22 
A1BBQ C6  H11 SING N N 23 
A1BBQ C9  H15 SING N N 24 
A1BBQ C12 H16 SING N N 25 
A1BBQ C1  H1  SING N N 26 
A1BBQ C1  H3  SING N N 27 
A1BBQ C1  H2  SING N N 28 
A1BBQ C13 H17 SING N N 29 
A1BBQ C2  H4  SING N N 30 
A1BBQ C2  H5  SING N N 31 
A1BBQ C4  H7  SING N N 32 
A1BBQ C4  H8  SING N N 33 
A1BBQ C5  H9  SING N N 34 
A1BBQ C5  H10 SING N N 35 
A1BBQ C7  H13 SING N N 36 
A1BBQ C7  H14 SING N N 37 
A1BBQ N4  H18 SING N N 38 
A1BBQ O1  H6  SING N N 39 
# 
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 
A1BBQ SMILES           ACDLabs              14.52   "OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1"                                                                                    
A1BBQ InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c1-17(8-13(18)3-6-19-7-4-13)12-10-2-5-14-11(10)15-9-16-12/h2,5,9,18H,3-4,6-8H2,1H3,(H,14,15,16)" 
A1BBQ InChIKey         InChI                1.06    OWSMWSCWTSFDHR-UHFFFAOYSA-N                                                                                           
A1BBQ SMILES_CANONICAL CACTVS               3.385   "CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23"                                                                                    
A1BBQ SMILES           CACTVS               3.385   "CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23"                                                                                    
A1BBQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(CC1(CCOCC1)O)c2c3cc[nH]c3ncn2"                                                                                    
A1BBQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(CC1(CCOCC1)O)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 
A1BBQ "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol"    
A1BBQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]oxan-4-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 
A1BBQ "Create component" 2024-10-01 RCSB 
A1BBQ "Initial release"  2025-06-11 RCSB 
# 
