data_A1H49
# 
_chem_comp.id                                    A1H49 
_chem_comp.name                                  "2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-23 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        221.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H49 
_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        8S34 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H49 CAB C1  C 0 1 Y N N N N N -73.024 -14.895 -3.443 -2.525 -0.598 0.006  CAB A1H49 1  
A1H49 CAC C2  C 0 1 Y N N N N N -74.034 -14.172 -2.817 -3.832 -0.137 0.006  CAC A1H49 2  
A1H49 CAD C3  C 0 1 Y N N N N N -73.732 -12.959 -2.211 -4.087 1.221  0.003  CAD A1H49 3  
A1H49 CAE C4  C 0 1 Y N N N N N -72.428 -12.478 -2.247 -3.042 2.129  -0.000 CAE A1H49 4  
A1H49 CAF C5  C 0 1 Y N N N N N -71.425 -13.202 -2.881 -1.736 1.686  0.000  CAF A1H49 5  
A1H49 CAG C6  C 0 1 Y N N N N N -71.718 -14.400 -3.529 -1.466 0.317  0.003  CAG A1H49 6  
A1H49 CAH C7  C 0 1 Y N N N N N -70.715 -15.092 -4.085 -0.068 -0.164 0.004  CAH A1H49 7  
A1H49 CAJ C8  C 0 1 Y N N N N N -69.657 -16.832 -5.076 2.152  -0.040 0.003  CAJ A1H49 8  
A1H49 CAK C9  C 0 1 N N N N N N -69.605 -18.084 -5.567 3.439  0.675  -0.005 CAK A1H49 9  
A1H49 CAN C10 C 0 1 Y N N N N N -68.599 -16.006 -5.012 2.072  -1.390 0.009  CAN A1H49 10 
A1H49 NAI N1  N 0 1 Y N N N N N -70.808 -16.336 -4.568 0.986  0.594  0.002  NAI A1H49 11 
A1H49 OAA O1  O 0 1 N N N N N N -73.296 -16.082 -4.048 -2.273 -1.932 0.015  OAA A1H49 12 
A1H49 OAL O2  O 0 1 N N N N N N -70.642 -18.778 -5.615 3.461  2.022  -0.011 OAL A1H49 13 
A1H49 OAM O3  O 0 1 N N N N N N -68.523 -18.612 -5.900 4.481  0.049  -0.005 OAM A1H49 14 
A1H49 SAO S1  S 0 1 Y N N N N N -69.142 -14.551 -4.304 0.426  -1.853 0.016  SAO A1H49 15 
A1H49 H1  H1  H 0 1 N N N N N N -75.045 -14.551 -2.802 -4.652 -0.840 0.009  H1  A1H49 16 
A1H49 H2  H2  H 0 1 N N N N N N -74.506 -12.393 -1.715 -5.107 1.576  0.002  H2  A1H49 17 
A1H49 H3  H3  H 0 1 N N N N N N -72.192 -11.534 -1.778 -3.251 3.189  -0.004 H3  A1H49 18 
A1H49 H4  H4  H 0 1 N N N N N N -70.410 -12.833 -2.871 -0.924 2.398  -0.002 H4  A1H49 19 
A1H49 H5  H5  H 0 1 N N N N N N -67.595 -16.222 -5.346 2.913  -2.067 0.010  H5  A1H49 20 
A1H49 H6  H6  H 0 1 N N N N N N -74.210 -16.303 -3.916 -2.202 -2.325 -0.866 H6  A1H49 21 
A1H49 H7  H7  H 0 1 N N N N N N -70.425 -19.652 -5.917 4.330  2.447  -0.015 H7  A1H49 22 
# 
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 
A1H49 OAM CAK DOUB N N 1  
A1H49 OAL CAK SING N N 2  
A1H49 CAK CAJ SING N N 3  
A1H49 CAJ CAN DOUB Y N 4  
A1H49 CAJ NAI SING Y N 5  
A1H49 CAN SAO SING Y N 6  
A1H49 NAI CAH DOUB Y N 7  
A1H49 SAO CAH SING Y N 8  
A1H49 CAH CAG SING N N 9  
A1H49 OAA CAB SING N N 10 
A1H49 CAG CAB DOUB Y N 11 
A1H49 CAG CAF SING Y N 12 
A1H49 CAB CAC SING Y N 13 
A1H49 CAF CAE DOUB Y N 14 
A1H49 CAC CAD DOUB Y N 15 
A1H49 CAE CAD SING Y N 16 
A1H49 CAC H1  SING N N 17 
A1H49 CAD H2  SING N N 18 
A1H49 CAE H3  SING N N 19 
A1H49 CAF H4  SING N N 20 
A1H49 CAN H5  SING N N 21 
A1H49 OAA H6  SING N N 22 
A1H49 OAL H7  SING N N 23 
# 
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 
A1H49 InChI            InChI                1.06  "InChI=1S/C10H7NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-5,12H,(H,13,14)" 
A1H49 InChIKey         InChI                1.06  UCVBEULMPJTLLH-UHFFFAOYSA-N                                                      
A1H49 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1csc(n1)c2ccccc2O"                                                       
A1H49 SMILES           CACTVS               3.385 "OC(=O)c1csc(n1)c2ccccc2O"                                                       
A1H49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2nc(cs2)C(=O)O)O"                                                   
A1H49 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2nc(cs2)C(=O)O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H49 
_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-(2-hydroxyphenyl)-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 
A1H49 "Create component" 2024-02-23 PDBE 
A1H49 "Initial release"  2025-02-26 RCSB 
# 
