data_A1L8H
# 
_chem_comp.id                                    A1L8H 
_chem_comp.name                                  "2-chloranyl-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H2 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-04 
_chem_comp.pdbx_modified_date                    2026-02-27 
_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                        163.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8H 
_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        9M2U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L8H C20 C1  C  0 1 Y N N N N N -20.501 6.554 16.462 0.975  -0.134 0.001  C20 A1L8H 1  
A1L8H C21 C2  C  0 1 Y N N N N N -19.624 6.698 17.486 0.630  -1.441 0.000  C21 A1L8H 2  
A1L8H C22 C3  C  0 1 Y N N N N N -20.964 8.565 17.044 -1.231 0.139  0.001  C22 A1L8H 3  
A1L8H O1  O1  O  0 1 N N N N N N -22.198 5.345 15.510 3.279  -0.478 -0.000 O1  A1L8H 4  
A1L8H C1  C4  C  0 1 N N N N N N -20.968 5.424 15.580 2.371  0.329  0.001  C1  A1L8H 5  
A1L8H S1  S1  S  0 1 Y N N N N N -19.593 8.337 18.101 -1.076 -1.562 0.000  S1  A1L8H 6  
A1L8H CL1 CL1 CL 0 0 N N N N N N -22.243 9.687 17.018 -2.741 0.993  0.001  CL1 A1L8H 7  
A1L8H N5  N1  N  0 1 Y N N N N N -21.074 7.732 16.031 -0.071 0.698  -0.004 N5  A1L8H 8  
A1L8H H34 H1  H  0 1 N N N N N N -19.016 5.896 17.877 1.318  -2.273 0.000  H34 A1L8H 9  
A1L8H O2  O2  O  0 1 N N N N N N -20.155 4.707 14.795 2.643  1.650  0.001  O2  A1L8H 10 
A1L8H H1  H2  H  0 1 N N N N N N -20.674 4.163 14.214 3.576  1.906  0.001  H1  A1L8H 11 
# 
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 
A1L8H O1  C1  DOUB N N 1  
A1L8H C1  C20 SING N N 2  
A1L8H N5  C20 SING Y N 3  
A1L8H N5  C22 DOUB Y N 4  
A1L8H C20 C21 DOUB Y N 5  
A1L8H CL1 C22 SING N N 6  
A1L8H C22 S1  SING Y N 7  
A1L8H C21 S1  SING Y N 8  
A1L8H C21 H34 SING N N 9  
A1L8H C1  O2  SING N N 10 
A1L8H O2  H1  SING N N 11 
# 
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 
A1L8H InChI            InChI                1.06  "InChI=1S/C4H2ClNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)" 
A1L8H InChIKey         InChI                1.06  UVYJJJQMZPCYKY-UHFFFAOYSA-N                            
A1L8H SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1csc(Cl)n1"                                    
A1L8H SMILES           CACTVS               3.385 "OC(=O)c1csc(Cl)n1"                                    
A1L8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc(s1)Cl)C(=O)O"                                  
A1L8H SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc(s1)Cl)C(=O)O"                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L8H 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-chloranyl-1,3-thiazole-4-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 
A1L8H "Create component" 2025-03-04 PDBJ 
A1L8H "Initial release"  2026-03-04 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L8H 
_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 backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
