data_A1BBM
# 
_chem_comp.id                                    A1BBM 
_chem_comp.name                                  "4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O S" 
_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                        264.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBM 
_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        7HFL 
_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 
A1BBM N2  N1  N 0 1 Y N N N N N 15.026 -0.118 4.045  -2.043 -1.765 0.215  N2  A1BBM 1  
A1BBM C3  C1  C 0 1 Y N N N N N 15.162 1.005  3.278  -1.735 -0.487 0.016  C3  A1BBM 2  
A1BBM C6  C2  C 0 1 Y N N N N N 15.374 2.278  3.911  -2.780 0.448  -0.044 C6  A1BBM 3  
A1BBM C9  C3  C 0 1 N N N N N N 13.974 -2.559 0.347  3.124  -1.418 -0.177 C9  A1BBM 4  
A1BBM C12 C4  C 0 1 N N N N N N 12.600 -0.478 0.701  2.181  0.674  0.841  C12 A1BBM 5  
A1BBM C1  C5  C 0 1 N N N N N N 13.801 -1.293 1.233  2.007  -0.381 -0.247 C1  A1BBM 6  
A1BBM C10 C6  C 0 1 N N N N N N 12.781 -3.493 0.447  4.446  -0.794 -0.630 C10 A1BBM 7  
A1BBM C11 C7  C 0 1 N N N N N N 11.266 -1.194 0.811  3.384  1.564  0.518  C11 A1BBM 8  
A1BBM C2  C8  C 0 1 N N N N N N 15.136 -0.452 1.207  0.658  -1.079 -0.061 C2  A1BBM 9  
A1BBM C4  C9  C 0 1 Y N N N N N 15.082 0.021  5.411  -3.299 -2.150 0.352  C4  A1BBM 10 
A1BBM C5  C10 C 0 1 Y N N N N N 15.414 2.217  5.335  -4.103 -0.008 0.107  C5  A1BBM 11 
A1BBM C7  C11 C 0 1 Y N N N N N 15.576 3.644  3.571  -2.866 1.894  -0.239 C7  A1BBM 12 
A1BBM C8  C12 C 0 1 Y N N N N N 15.722 4.382  4.751  -4.170 2.214  -0.197 C8  A1BBM 13 
A1BBM N1  N2  N 0 1 N N N N N N 15.092 0.861  1.907  -0.418 -0.088 -0.127 N1  A1BBM 14 
A1BBM N3  N3  N 0 1 Y N N N N N 15.273 1.129  6.118  -4.309 -1.309 0.302  N3  A1BBM 15 
A1BBM N4  N4  N 0 1 Y N N N N N 15.625 3.498  5.835  -4.919 1.085  0.010  N4  A1BBM 16 
A1BBM O1  O1  O 0 1 N N N N N N 13.499 -1.699 2.532  2.034  0.254  -1.527 O1  A1BBM 17 
A1BBM S1  S1  S 0 1 N N N N N N 11.243 -2.741 -0.115 4.887  0.543  0.520  S1  A1BBM 18 
A1BBM H10 H1  H 0 1 N N N N N N 14.876 -3.099 0.672  3.224  -1.774 0.848  H10 A1BBM 19 
A1BBM H9  H2  H 0 1 N N N N N N 14.092 -2.245 -0.701 2.879  -2.258 -0.828 H9  A1BBM 20 
A1BBM H16 H3  H 0 1 N N N N N N 12.782 -0.248 -0.359 1.282  1.287  0.898  H16 A1BBM 21 
A1BBM H15 H4  H 0 1 N N N N N N 12.537 0.459  1.274  2.342  0.182  1.800  H15 A1BBM 22 
A1BBM H12 H5  H 0 1 N N N N N N 12.660 -3.794 1.498  5.229  -1.552 -0.625 H12 A1BBM 23 
A1BBM H11 H6  H 0 1 N N N N N N 12.981 -4.383 -0.168 4.334  -0.390 -1.636 H11 A1BBM 24 
A1BBM H13 H7  H 0 1 N N N N N N 10.477 -0.535 0.419  3.250  2.016  -0.465 H13 A1BBM 25 
A1BBM H14 H8  H 0 1 N N N N N N 11.068 -1.413 1.871  3.471  2.348  1.271  H14 A1BBM 26 
A1BBM H2  H9  H 0 1 N N N N N N 15.925 -1.058 1.677  0.520  -1.819 -0.849 H2  A1BBM 27 
A1BBM H3  H10 H 0 1 N N N N N N 15.395 -0.264 0.155  0.637  -1.575 0.910  H3  A1BBM 28 
A1BBM H5  H11 H 0 1 N N N N N N 14.954 -0.886 5.983  -3.505 -3.198 0.512  H5  A1BBM 29 
A1BBM H6  H12 H 0 1 N N N N N N 15.611 4.045  2.569  -2.041 2.574  -0.389 H6  A1BBM 30 
A1BBM H7  H13 H 0 1 N N N N N N 15.882 5.448  4.816  -4.568 3.212  -0.308 H7  A1BBM 31 
A1BBM H4  H14 H 0 1 N N N N N N 15.856 1.391  1.539  -0.208 0.848  -0.271 H4  A1BBM 32 
A1BBM H8  H15 H 0 1 N N N N N N 15.695 3.746  6.801  -5.887 1.064  0.077  H8  A1BBM 33 
A1BBM H1  H16 H 0 1 N N N N N N 13.390 -0.935 3.086  1.350  0.928  -1.646 H1  A1BBM 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 
A1BBM S1  C10 SING N N 1  
A1BBM S1  C11 SING N N 2  
A1BBM C9  C10 SING N N 3  
A1BBM C9  C1  SING N N 4  
A1BBM C12 C11 SING N N 5  
A1BBM C12 C1  SING N N 6  
A1BBM C2  C1  SING N N 7  
A1BBM C2  N1  SING N N 8  
A1BBM C1  O1  SING N N 9  
A1BBM N1  C3  SING N N 10 
A1BBM C3  C6  DOUB Y N 11 
A1BBM C3  N2  SING Y N 12 
A1BBM C7  C6  SING Y N 13 
A1BBM C7  C8  DOUB Y N 14 
A1BBM C6  C5  SING Y N 15 
A1BBM N2  C4  DOUB Y N 16 
A1BBM C8  N4  SING Y N 17 
A1BBM C5  N4  SING Y N 18 
A1BBM C5  N3  DOUB Y N 19 
A1BBM C4  N3  SING Y N 20 
A1BBM C9  H10 SING N N 21 
A1BBM C9  H9  SING N N 22 
A1BBM C12 H16 SING N N 23 
A1BBM C12 H15 SING N N 24 
A1BBM C10 H12 SING N N 25 
A1BBM C10 H11 SING N N 26 
A1BBM C11 H13 SING N N 27 
A1BBM C11 H14 SING N N 28 
A1BBM C2  H2  SING N N 29 
A1BBM C2  H3  SING N N 30 
A1BBM C4  H5  SING N N 31 
A1BBM C7  H6  SING N N 32 
A1BBM C8  H7  SING N N 33 
A1BBM N1  H4  SING N N 34 
A1BBM N4  H8  SING N N 35 
A1BBM 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 
A1BBM SMILES           ACDLabs              14.52   "OC1(CNc2ncnc3[NH]ccc32)CCSCC1"                                                                                   
A1BBM InChI            InChI                1.06    "InChI=1S/C12H16N4OS/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)" 
A1BBM InChIKey         InChI                1.06    DEWVBRBZEUSCAS-UHFFFAOYSA-N                                                                                       
A1BBM SMILES_CANONICAL CACTVS               3.385   "OC1(CCSCC1)CNc2ncnc3[nH]ccc23"                                                                                   
A1BBM SMILES           CACTVS               3.385   "OC1(CCSCC1)CNc2ncnc3[nH]ccc23"                                                                                   
A1BBM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCSCC3)O"                                                                                 
A1BBM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCSCC3)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 
A1BBM "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol"  
A1BBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]thian-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 
A1BBM "Create component" 2024-09-30 RCSB 
A1BBM "Initial release"  2025-06-11 RCSB 
# 
