data_A1A0X
# 
_chem_comp.id                                    A1A0X 
_chem_comp.name                                  "4-amino-5-methylthiophene-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-02 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        157.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0X 
_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        9CY8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1A0X C01  C1 C 0 1 N N N N N N 11.937 5.280 7.777  2.892  1.173  0.004  C01  A1A0X 1  
A1A0X C02  C2 C 0 1 Y N N N N N 11.583 4.359 8.942  1.649  0.322  0.003  C02  A1A0X 2  
A1A0X C04  C3 C 0 1 Y N N N N N 10.492 2.806 10.688 -0.064 -1.499 -0.000 C04  A1A0X 3  
A1A0X C05  C4 C 0 1 Y N N N Y N 11.832 3.081 10.891 -0.599 -0.246 -0.001 C05  A1A0X 4  
A1A0X C06  C5 C 0 1 N N N N Y Y 12.580 2.492 12.080 -2.044 0.019  0.001  C06  A1A0X 5  
A1A0X C08  C6 C 0 1 Y N N N Y N 12.421 3.917 9.952  0.404  0.798  -0.001 C08  A1A0X 6  
A1A0X N09  N1 N 0 1 N N N Y Y N 13.820 4.312 10.009 0.097  2.168  -0.004 N09  A1A0X 7  
A1A0X O07  O1 O 0 1 N N N N Y Y 11.968 1.957 12.944 -2.452 1.164  0.001  O07  A1A0X 8  
A1A0X S03  S1 S 0 1 Y N N N N N 10.044 3.655 9.259  1.639  -1.433 -0.002 S03  A1A0X 9  
A1A0X H011 H1 H 0 0 N N N N N N 11.047 5.437 7.149  3.190  1.380  1.031  H011 A1A0X 10 
A1A0X H012 H2 H 0 0 N N N N N N 12.285 6.248 8.167  3.696  0.643  -0.508 H012 A1A0X 11 
A1A0X H013 H3 H 0 0 N N N N N N 12.734 4.819 7.175  2.690  2.112  -0.512 H013 A1A0X 12 
A1A0X H041 H4 H 0 0 N N N N N N 9.856  2.185 11.301 -0.641 -2.411 -0.002 H041 A1A0X 13 
A1A0X H092 H6 H 0 0 N Y N Y Y N 14.029 4.913 9.238  0.811  2.825  -0.003 H092 A1A0X 14 
A1A0X H091 H7 H 0 0 N N N Y Y N 13.995 4.797 10.866 -0.828 2.458  -0.006 H091 A1A0X 15 
A1A0X O1   O2 O 0 1 N Y N N Y Y 13.935 2.078 11.887 -2.917 -1.009 0.002  O1   A1A0X 16 
A1A0X H1   H8 H 0 1 N Y N N Y Y 14.152 1.399 12.515 -3.858 -0.785 0.002  H1   A1A0X 17 
# 
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 
A1A0X C02 C01  SING N N 1  
A1A0X S03 C02  SING Y N 2  
A1A0X C04 S03  SING Y N 3  
A1A0X C05 C04  DOUB Y N 4  
A1A0X O07 C06  DOUB N N 5  
A1A0X C06 C05  SING N N 6  
A1A0X C08 C05  SING Y N 7  
A1A0X N09 C08  SING N N 8  
A1A0X C02 C08  DOUB Y N 9  
A1A0X C01 H011 SING N N 10 
A1A0X C01 H012 SING N N 11 
A1A0X C01 H013 SING N N 12 
A1A0X C04 H041 SING N N 13 
A1A0X N09 H092 SING N N 14 
A1A0X N09 H091 SING N N 15 
A1A0X C06 O1   SING N N 16 
A1A0X O1  H1   SING N N 17 
# 
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 
A1A0X SMILES           ACDLabs              12.01 "Cc1scc(C(O)=O)c1N"                                             
A1A0X InChI            InChI                1.06  "InChI=1S/C6H7NO2S/c1-3-5(7)4(2-10-3)6(8)9/h2H,7H2,1H3,(H,8,9)" 
A1A0X InChIKey         InChI                1.06  UEGHDHJPAIWDJC-UHFFFAOYSA-N                                     
A1A0X SMILES_CANONICAL CACTVS               3.385 "Cc1scc(C(O)=O)c1N"                                             
A1A0X SMILES           CACTVS               3.385 "Cc1scc(C(O)=O)c1N"                                             
A1A0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(cs1)C(=O)O)N"                                           
A1A0X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(cs1)C(=O)O)N"                                           
# 
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 
A1A0X "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-5-methylthiophene-3-carboxylic acid"   
A1A0X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-azanyl-5-methyl-thiophene-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 
A1A0X "Create component" 2024-08-02 RCSB 
A1A0X "Modify backbone"  2024-09-26 PDBE 
A1A0X "Modify PCM"       2024-09-27 PDBE 
A1A0X "Initial release"  2024-12-25 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A0X 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
