data_A1A2G
# 
_chem_comp.id                                    A1A2G 
_chem_comp.name                                  "(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-16 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        296.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2G 
_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        9D6I 
_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 
A1A2G N2  N1  N 0 1 Y N N N N N 15.076 0.296  3.814  -2.607 -1.771 0.360  N2  A1A2G 1  
A1A2G C3  C1  C 0 1 N N N N N N 14.228 -1.660 -0.173 2.563  -1.993 -0.117 C3  A1A2G 2  
A1A2G C6  C2  C 0 1 Y N N N N N 15.376 1.435  3.139  -2.174 -0.553 0.047  C6  A1A2G 3  
A1A2G C9  C3  C 0 1 Y N N N N N 15.546 2.638  3.833  -3.119 0.476  -0.083 C9  A1A2G 4  
A1A2G C12 C4  C 0 1 N N N N N N 13.175 0.576  0.348  1.867  0.255  0.738  C12 A1A2G 5  
A1A2G C1  C5  C 0 1 N N N N N N 11.956 -1.250 -1.178 4.538  -0.527 0.349  C1  A1A2G 6  
A1A2G C10 C6  C 0 1 Y N N N N N 15.839 4.000  3.549  -3.061 1.901  -0.403 C10 A1A2G 7  
A1A2G C11 C7  C 0 1 Y N N N N N 15.824 4.674  4.751  -4.324 2.357  -0.375 C11 A1A2G 8  
A1A2G C2  C8  C 0 1 N N N N N N 12.886 -2.274 -0.536 3.939  -1.556 -0.612 C2  A1A2G 9  
A1A2G C4  C9  C 0 1 N N R N N N 14.125 -0.527 0.868  1.553  -0.858 -0.264 C4  A1A2G 10 
A1A2G C5  C10 C 0 1 N N N N N N 15.526 0.098  1.070  0.144  -1.395 -0.003 C5  A1A2G 11 
A1A2G C7  C11 C 0 1 Y N N N N N 14.952 0.354  5.144  -3.893 -2.010 0.544  C7  A1A2G 12 
A1A2G C8  C12 C 0 1 Y N N N N N 15.372 2.535  5.225  -4.478 0.175  0.123  C8  A1A2G 13 
A1A2G N1  N2  N 0 1 N N N N N N 15.495 1.347  1.800  -0.826 -0.306 -0.144 N1  A1A2G 14 
A1A2G N3  N3  N 0 1 Y N N N N N 15.074 1.409  5.911  -4.813 -1.077 0.432  N3  A1A2G 15 
A1A2G N4  N4  N 0 1 Y N N N N N 15.558 3.775  5.779  -5.181 1.334  -0.062 N4  A1A2G 16 
A1A2G O1  O1  O 0 1 N N N N N N 10.965 1.119  -0.868 3.897  1.798  1.423  O1  A1A2G 17 
A1A2G O2  O2  O 0 1 N N N N N N 10.881 -0.471 0.988  3.459  1.490  -0.970 O2  A1A2G 18 
A1A2G O3  O3  O 0 1 N N N N N N 13.621 -1.081 2.072  1.620  -0.333 -1.592 O3  A1A2G 19 
A1A2G S1  S1  S 0 1 N N N N N N 11.589 0.057  -0.141 3.495  0.961  0.348  S1  A1A2G 20 
A1A2G H6  H1  H 0 1 N N N N N N 14.873 -2.451 0.236  2.227  -2.850 -0.700 H6  A1A2G 21 
A1A2G H5  H2  H 0 1 N N N N N N 14.683 -1.252 -1.088 2.633  -2.277 0.933  H5  A1A2G 22 
A1A2G H15 H3  H 0 1 N N N N N N 13.655 1.050  -0.521 1.107  1.033  0.670  H15 A1A2G 23 
A1A2G H16 H4  H 0 1 N N N N N N 13.052 1.319  1.150  1.879  -0.156 1.748  H16 A1A2G 24 
A1A2G H1  H5  H 0 1 N N N N N N 12.441 -0.855 -2.083 4.575  -0.946 1.355  H1  A1A2G 25 
A1A2G H2  H6  H 0 1 N N N N N N 11.018 -1.753 -1.454 5.545  -0.267 0.023  H2  A1A2G 26 
A1A2G H12 H7  H 0 1 N N N N N N 16.036 4.426  2.576  -2.173 2.477  -0.620 H12 A1A2G 27 
A1A2G H13 H8  H 0 1 N N N N N N 15.992 5.734  4.875  -4.620 3.378  -0.570 H13 A1A2G 28 
A1A2G H4  H9  H 0 1 N N N N N N 12.413 -2.663 0.377  4.595  -2.425 -0.668 H4  A1A2G 29 
A1A2G H3  H10 H 0 1 N N N N N N 13.051 -3.100 -1.244 3.843  -1.113 -1.603 H3  A1A2G 30 
A1A2G H9  H11 H 0 1 N N N N N N 16.150 -0.616 1.627  -0.084 -2.181 -0.722 H9  A1A2G 31 
A1A2G H8  H12 H 0 1 N N N N N N 15.972 0.282  0.082  0.092  -1.800 1.008  H8  A1A2G 32 
A1A2G H11 H13 H 0 1 N N N N N N 14.725 -0.576 5.644  -4.201 -3.014 0.796  H11 A1A2G 33 
A1A2G H10 H14 H 0 1 N N N N N N 16.349 1.815  1.573  -0.524 0.587  -0.371 H10 A1A2G 34 
A1A2G H14 H15 H 0 1 N N N N N N 15.511 3.995  6.753  -6.143 1.419  0.018  H14 A1A2G 35 
A1A2G H7  H16 H 0 1 N N N N N N 13.549 -0.399 2.729  1.004  0.394  -1.759 H7  A1A2G 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 
A1A2G C1  C2  SING N N 1  
A1A2G C1  S1  SING N N 2  
A1A2G O1  S1  DOUB N N 3  
A1A2G C2  C3  SING N N 4  
A1A2G C3  C4  SING N N 5  
A1A2G S1  C12 SING N N 6  
A1A2G S1  O2  DOUB N N 7  
A1A2G C12 C4  SING N N 8  
A1A2G C4  C5  SING N N 9  
A1A2G C4  O3  SING N N 10 
A1A2G C5  N1  SING N N 11 
A1A2G N1  C6  SING N N 12 
A1A2G C6  N2  DOUB Y N 13 
A1A2G C6  C9  SING Y N 14 
A1A2G C10 C9  SING Y N 15 
A1A2G C10 C11 DOUB Y N 16 
A1A2G N2  C7  SING Y N 17 
A1A2G C9  C8  DOUB Y N 18 
A1A2G C11 N4  SING Y N 19 
A1A2G C7  N3  DOUB Y N 20 
A1A2G C8  N4  SING Y N 21 
A1A2G C8  N3  SING Y N 22 
A1A2G C3  H6  SING N N 23 
A1A2G C3  H5  SING N N 24 
A1A2G C12 H15 SING N N 25 
A1A2G C12 H16 SING N N 26 
A1A2G C1  H1  SING N N 27 
A1A2G C1  H2  SING N N 28 
A1A2G C10 H12 SING N N 29 
A1A2G C11 H13 SING N N 30 
A1A2G C2  H4  SING N N 31 
A1A2G C2  H3  SING N N 32 
A1A2G C5  H9  SING N N 33 
A1A2G C5  H8  SING N N 34 
A1A2G C7  H11 SING N N 35 
A1A2G N1  H10 SING N N 36 
A1A2G N4  H14 SING N N 37 
A1A2G O3  H7  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 
A1A2G SMILES           ACDLabs              12.01 "OC1(CCCS(=O)(=O)C1)CNc1ncnc2[NH]ccc21"                                                                                             
A1A2G InChI            InChI                1.06  "InChI=1S/C12H16N4O3S/c17-12(3-1-5-20(18,19)7-12)6-14-11-9-2-4-13-10(9)15-8-16-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1" 
A1A2G InChIKey         InChI                1.06  KCBGMKNRIHGMKM-GFCCVEGCSA-N                                                                                                         
A1A2G SMILES_CANONICAL CACTVS               3.385 "O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23"                                                                                        
A1A2G SMILES           CACTVS               3.385 "O[C]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23"                                                                                         
A1A2G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCS(=O)(=O)C3)O"                                                                                       
A1A2G SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)NCC3(CCCS(=O)(=O)C3)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 
A1A2G "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione" 
A1A2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-1,1-bis(oxidanylidene)-3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]thian-3-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 
A1A2G "Create component" 2024-08-16 RCSB 
A1A2G "Initial release"  2025-05-21 RCSB 
# 
