data_A1A23
# 
_chem_comp.id                                    A1A23 
_chem_comp.name                                  "2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-22 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        346.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A23 
_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        9D9K 
_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 
A1A23 C1  C1  C 0 1 N N N N N N -53.613 29.090 29.621 6.552  -1.184 0.819  C1  A1A23 1  
A1A23 C11 C2  C 0 1 N N N N N N -46.101 29.438 30.208 -0.745 1.169  0.367  C11 A1A23 2  
A1A23 C13 C3  C 0 1 Y N N N N N -43.430 29.793 30.907 -3.366 0.396  0.229  C13 A1A23 3  
A1A23 C15 C4  C 0 1 Y N N N N N -42.173 29.078 29.131 -4.663 2.072  1.148  C15 A1A23 4  
A1A23 C16 C5  C 0 1 Y N N N N N -40.989 29.384 29.766 -5.830 1.368  0.908  C16 A1A23 5  
A1A23 C17 C6  C 0 1 Y N N N N N -41.037 29.923 31.039 -5.765 0.123  0.309  C17 A1A23 6  
A1A23 C18 C7  C 0 1 Y N N N N N -42.275 30.143 31.642 -4.507 -0.382 -0.041 C18 A1A23 7  
A1A23 C19 C8  C 0 1 N N N N N N -42.276 30.763 33.020 -4.380 -1.701 -0.682 C19 A1A23 8  
A1A23 C2  C9  C 0 1 Y N N N N N -52.173 29.239 30.009 5.140  -0.689 0.641  C2  A1A23 9  
A1A23 C23 C10 C 0 1 N N N N N N -52.487 30.407 32.220 5.577  0.205  -1.631 C23 A1A23 10 
A1A23 C3  C11 C 0 1 Y N N N N N -51.645 29.835 31.115 4.699  -0.073 -0.438 C3  A1A23 11 
A1A23 C4  C12 C 0 1 Y N N N N N -50.195 29.831 31.094 3.302  0.316  -0.389 C4  A1A23 12 
A1A23 C5  C13 C 0 1 Y N N N N N -49.199 30.344 31.968 2.499  0.985  -1.348 C5  A1A23 13 
A1A23 C7  C14 C 0 1 Y N N N N N -47.563 29.582 30.528 0.705  0.863  0.095  C7  A1A23 14 
A1A23 C9  C15 C 0 1 Y N N N N N -49.691 29.212 29.948 2.699  -0.049 0.817  C9  A1A23 15 
A1A23 N14 N1  N 0 1 Y N N N N N -43.383 29.273 29.677 -3.487 1.581  0.810  N14 A1A23 16 
A1A23 N22 N2  N 0 1 N N N N N N -49.486 31.022 33.091 3.032  1.374  -2.563 N22 A1A23 17 
A1A23 N6  N3  N 0 1 Y N N N N N -47.890 30.207 31.670 1.229  1.230  -1.061 N6  A1A23 18 
A1A23 N8  N4  N 0 1 Y N N N N N -48.407 29.063 29.628 1.407  0.242  1.014  N8  A1A23 19 
A1A23 O20 O1  O 0 1 N N N N N N -41.221 31.342 33.393 -3.282 -2.128 -0.982 O20 A1A23 20 
A1A23 O21 O2  O 0 1 N N N N N N -43.310 30.675 33.718 -5.481 -2.436 -0.935 O21 A1A23 21 
A1A23 S10 S1  S 0 1 Y N N N N N -50.960 28.647 28.908 3.873  -0.864 1.841  S10 A1A23 22 
A1A23 S12 S2  S 0 1 N N N N N N -45.044 30.020 31.574 -1.769 -0.211 -0.200 S12 A1A23 23 
A1A23 H1  H1  H 0 1 N N N N N N -53.680 28.599 28.639 7.159  -0.399 1.270  H1  A1A23 24 
A1A23 H2  H2  H 0 1 N N N N N N -54.134 28.479 30.373 6.551  -2.060 1.469  H2  A1A23 25 
A1A23 H3  H3  H 0 1 N N N N N N -54.083 30.083 29.567 6.968  -1.453 -0.152 H3  A1A23 26 
A1A23 H4  H4  H 0 1 N N N N N N -45.882 28.377 30.016 -0.891 1.313  1.438  H4  A1A23 27 
A1A23 H5  H5  H 0 1 N N N N N N -45.875 30.028 29.307 -1.031 2.076  -0.164 H5  A1A23 28 
A1A23 H6  H6  H 0 1 N N N N N N -42.124 28.657 28.137 -4.716 3.042  1.619  H6  A1A23 29 
A1A23 H7  H7  H 0 1 N N N N N N -40.042 29.206 29.279 -6.785 1.786  1.191  H7  A1A23 30 
A1A23 H8  H8  H 0 1 N N N N N N -40.125 30.171 31.561 -6.663 -0.444 0.113  H8  A1A23 31 
A1A23 H9  H9  H 0 1 N N N N N N -52.683 29.629 32.973 5.438  -0.579 -2.375 H9  A1A23 32 
A1A23 H10 H10 H 0 1 N N N N N N -51.954 31.246 32.690 5.309  1.168  -2.063 H10 A1A23 33 
A1A23 H11 H11 H 0 1 N N N N N N -53.441 30.765 31.806 6.621  0.225  -1.316 H11 A1A23 34 
A1A23 H12 H12 H 0 1 N N N N N N -48.637 31.319 33.528 3.902  1.046  -2.839 H12 A1A23 35 
A1A23 H13 H13 H 0 1 N N N N N N -50.042 31.822 32.864 2.536  1.976  -3.140 H13 A1A23 36 
A1A23 H14 H14 H 0 1 N N N N N N -43.167 31.107 34.552 -5.348 -3.296 -1.357 H14 A1A23 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 
A1A23 S10 C9  SING Y N 1  
A1A23 S10 C2  SING Y N 2  
A1A23 C15 N14 DOUB Y N 3  
A1A23 C15 C16 SING Y N 4  
A1A23 C1  C2  SING N N 5  
A1A23 N8  C9  DOUB Y N 6  
A1A23 N8  C7  SING Y N 7  
A1A23 N14 C13 SING Y N 8  
A1A23 C16 C17 DOUB Y N 9  
A1A23 C9  C4  SING Y N 10 
A1A23 C2  C3  DOUB Y N 11 
A1A23 C11 C7  SING N N 12 
A1A23 C11 S12 SING N N 13 
A1A23 C7  N6  DOUB Y N 14 
A1A23 C13 S12 SING N N 15 
A1A23 C13 C18 DOUB Y N 16 
A1A23 C17 C18 SING Y N 17 
A1A23 C4  C3  SING Y N 18 
A1A23 C4  C5  DOUB Y N 19 
A1A23 C3  C23 SING N N 20 
A1A23 C18 C19 SING N N 21 
A1A23 N6  C5  SING Y N 22 
A1A23 C5  N22 SING N N 23 
A1A23 C19 O20 DOUB N N 24 
A1A23 C19 O21 SING N N 25 
A1A23 C1  H1  SING N N 26 
A1A23 C1  H2  SING N N 27 
A1A23 C1  H3  SING N N 28 
A1A23 C11 H4  SING N N 29 
A1A23 C11 H5  SING N N 30 
A1A23 C15 H6  SING N N 31 
A1A23 C16 H7  SING N N 32 
A1A23 C17 H8  SING N N 33 
A1A23 C23 H9  SING N N 34 
A1A23 C23 H10 SING N N 35 
A1A23 C23 H11 SING N N 36 
A1A23 N22 H12 SING N N 37 
A1A23 N22 H13 SING N N 38 
A1A23 O21 H14 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 
A1A23 SMILES           ACDLabs              14.52 "O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C"                                                                                            
A1A23 InChI            InChI                1.06  "InChI=1S/C15H14N4O2S2/c1-7-8(2)23-14-11(7)12(16)18-10(19-14)6-22-13-9(15(20)21)4-3-5-17-13/h3-5H,6H2,1-2H3,(H,20,21)(H2,16,18,19)" 
A1A23 InChIKey         InChI                1.06  KJEORLGJPGWLTQ-UHFFFAOYSA-N                                                                                                         
A1A23 SMILES_CANONICAL CACTVS               3.385 "Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C"                                                                                              
A1A23 SMILES           CACTVS               3.385 "Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C"                                                                                              
A1A23 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C"                                                                                          
A1A23 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C"                                                                                          
# 
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 
A1A23 "SYSTEMATIC NAME" ACDLabs              14.52 "2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid" 
A1A23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-azanyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A23 "Create component" 2024-08-22 RCSB 
A1A23 "Initial release"  2024-09-04 RCSB 
# 
