data_A1BBL
# 
_chem_comp.id                                    A1BBL 
_chem_comp.name                                  "4-{[(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                               "C12 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-30 
_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                        248.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBL 
_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        7HFK 
_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 
A1BBL N2  N1  N 0 1 Y N N N N N 15.053 0.048  3.888  -1.668 -1.763 0.156  N2  A1BBL 1  
A1BBL C3  C1  C 0 1 Y N N N N N 15.213 1.207  3.171  -1.403 -0.470 -0.006 C3  A1BBL 2  
A1BBL C6  C2  C 0 1 Y N N N N N 15.382 2.468  3.867  -2.478 0.431  -0.037 C6  A1BBL 3  
A1BBL C9  C3  C 0 1 N N N N N N 14.036 -2.281 0.048  3.493  -1.235 -0.240 C9  A1BBL 4  
A1BBL C12 C4  C 0 1 N N N N N N 12.749 -0.168 0.379  2.504  0.770  0.866  C12 A1BBL 5  
A1BBL C1  C5  C 0 1 N N N N N N 13.875 -1.045 0.969  2.333  -0.236 -0.276 C1  A1BBL 6  
A1BBL C10 C6  C 0 1 N N N N N N 12.687 -2.937 -0.255 4.817  -0.472 -0.332 C10 A1BBL 7  
A1BBL C11 C7  C 0 1 N N N N N N 11.485 -0.955 0.025  3.866  1.456  0.731  C11 A1BBL 8  
A1BBL C2  C8  C 0 1 N N N N N N 15.235 -0.251 1.077  1.008  -0.983 -0.106 C2  A1BBL 9  
A1BBL C4  C9  C 0 1 Y N N N N N 15.070 0.147  5.254  -2.911 -2.193 0.286  C4  A1BBL 10 
A1BBL C5  C10 C 0 1 Y N N N N N 15.371 2.381  5.292  -3.784 -0.072 0.105  C5  A1BBL 11 
A1BBL C7  C11 C 0 1 Y N N N N N 15.583 3.865  3.600  -2.612 1.878  -0.190 C7  A1BBL 12 
A1BBL C8  C12 C 0 1 Y N N N N N 15.669 4.543  4.807  -3.925 2.155  -0.135 C8  A1BBL 13 
A1BBL N1  N2  N 0 1 N N N N N N 15.197 1.055  1.794  -0.100 -0.025 -0.141 N1  A1BBL 14 
A1BBL N3  N3  N 0 1 Y N N N N N 15.209 1.234  6.017  -3.948 -1.384 0.263  N3  A1BBL 15 
A1BBL N4  N4  N 0 1 Y N N N N N 15.552 3.636  5.867  -4.636 0.997  0.042  N4  A1BBL 16 
A1BBL O1  O1  O 0 1 N N N N N N 13.446 -1.458 2.232  2.336  0.456  -1.527 O1  A1BBL 17 
A1BBL O2  O2  O 0 1 N N N N N N 11.797 -2.022 -0.837 4.899  0.468  0.741  O2  A1BBL 18 
A1BBL H9  H1  H 0 1 N N N N N N 14.686 -3.015 0.546  3.461  -1.798 0.693  H9  A1BBL 19 
A1BBL H10 H2  H 0 1 N N N N N N 14.499 -1.963 -0.898 3.408  -1.922 -1.082 H10 A1BBL 20 
A1BBL H15 H3  H 0 1 N N N N N N 13.126 0.315  -0.535 1.713  1.518  0.814  H15 A1BBL 21 
A1BBL H16 H4  H 0 1 N N N N N N 12.484 0.602  1.118  2.451  0.249  1.821  H16 A1BBL 22 
A1BBL H12 H5  H 0 1 N N N N N N 12.252 -3.313 0.683  5.647  -1.175 -0.264 H12 A1BBL 23 
A1BBL H11 H6  H 0 1 N N N N N N 12.844 -3.776 -0.949 4.866  0.057  -1.284 H11 A1BBL 24 
A1BBL H13 H7  H 0 1 N N N N N N 10.768 -0.285 -0.472 3.903  2.011  -0.206 H13 A1BBL 25 
A1BBL H14 H8  H 0 1 N N N N N N 11.036 -1.353 0.947  4.012  2.142  1.566  H14 A1BBL 26 
A1BBL H3  H9  H 0 1 N N N N N N 15.956 -0.896 1.600  0.891  -1.704 -0.915 H3  A1BBL 27 
A1BBL H2  H10 H 0 1 N N N N N N 15.590 -0.058 0.054  1.007  -1.506 0.850  H2  A1BBL 28 
A1BBL H5  H11 H 0 1 N N N N N N 14.955 -0.784 5.789  -3.082 -3.251 0.416  H5  A1BBL 29 
A1BBL H6  H12 H 0 1 N N N N N N 15.655 4.314  2.620  -1.809 2.589  -0.322 H6  A1BBL 30 
A1BBL H7  H13 H 0 1 N N N N N N 15.806 5.609  4.913  -4.355 3.142  -0.217 H7  A1BBL 31 
A1BBL H4  H14 H 0 1 N N N N N N 15.990 1.565  1.460  0.079  0.920  -0.259 H4  A1BBL 32 
A1BBL H8  H15 H 0 1 N N N N N N 15.591 3.848  6.844  -5.602 0.942  0.111  H8  A1BBL 33 
A1BBL H1  H16 H 0 1 N N N N N N 13.347 -0.701 2.797  1.627  1.106  -1.619 H1  A1BBL 34 
# 
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 
A1BBL O2  C10 SING N N 1  
A1BBL O2  C11 SING N N 2  
A1BBL C10 C9  SING N N 3  
A1BBL C11 C12 SING N N 4  
A1BBL C9  C1  SING N N 5  
A1BBL C12 C1  SING N N 6  
A1BBL C1  C2  SING N N 7  
A1BBL C1  O1  SING N N 8  
A1BBL C2  N1  SING N N 9  
A1BBL N1  C3  SING N N 10 
A1BBL C3  C6  DOUB Y N 11 
A1BBL C3  N2  SING Y N 12 
A1BBL C7  C6  SING Y N 13 
A1BBL C7  C8  DOUB Y N 14 
A1BBL C6  C5  SING Y N 15 
A1BBL N2  C4  DOUB Y N 16 
A1BBL C8  N4  SING Y N 17 
A1BBL C4  N3  SING Y N 18 
A1BBL C5  N4  SING Y N 19 
A1BBL C5  N3  DOUB Y N 20 
A1BBL C9  H9  SING N N 21 
A1BBL C9  H10 SING N N 22 
A1BBL C12 H15 SING N N 23 
A1BBL C12 H16 SING N N 24 
A1BBL C10 H12 SING N N 25 
A1BBL C10 H11 SING N N 26 
A1BBL C11 H13 SING N N 27 
A1BBL C11 H14 SING N N 28 
A1BBL C2  H3  SING N N 29 
A1BBL C2  H2  SING N N 30 
A1BBL C4  H5  SING N N 31 
A1BBL C7  H6  SING N N 32 
A1BBL C8  H7  SING N N 33 
A1BBL N1  H4  SING N N 34 
A1BBL N4  H8  SING N N 35 
A1BBL O1  H1  SING N N 36 
# 
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 
A1BBL SMILES           ACDLabs              14.52   "OC1(CNc2ncnc3[NH]ccc32)CCOCC1"                                                                                   
A1BBL InChI            InChI                1.06    "InChI=1S/C12H16N4O2/c17-12(2-5-18-6-3-12)7-14-11-9-1-4-13-10(9)15-8-16-11/h1,4,8,17H,2-3,5-7H2,(H2,13,14,15,16)" 
A1BBL InChIKey         InChI                1.06    MPWBIUQYRNFWMN-UHFFFAOYSA-N                                                                                       
A1BBL SMILES_CANONICAL CACTVS               3.385   "OC1(CCOCC1)CNc2ncnc3[nH]ccc23"                                                                                   
A1BBL SMILES           CACTVS               3.385   "OC1(CCOCC1)CNc2ncnc3[nH]ccc23"                                                                                   
A1BBL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCOCC3)O"                                                                                 
A1BBL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCOCC3)O"                                                                                 
# 
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 
A1BBL "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol"  
A1BBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)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 
A1BBL "Create component" 2024-09-30 RCSB 
A1BBL "Initial release"  2025-06-11 RCSB 
# 
