data_A1EHB
# 
_chem_comp.id                                    A1EHB 
_chem_comp.name                                  "(2,4-dimethyl-1,3-thiazol-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        143.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHB 
_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        9KXP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHB N1 N1 N 0 1 Y N N N N N -40.561 18.184 23.275 1.074  -1.154 0.108  N1 A1EHB 1  
A1EHB C4 C1 C 0 1 N N N N N N -40.373 19.224 25.526 -1.121 -2.295 -0.083 C4 A1EHB 2  
A1EHB C5 C2 C 0 1 Y N N N N N -38.799 17.462 24.591 -0.692 0.158  -0.267 C5 A1EHB 3  
A1EHB C6 C3 C 0 1 N N N N N N -37.930 17.259 25.788 -2.131 0.539  -0.504 C6 A1EHB 4  
A1EHB C1 C4 C 0 1 N N N N N N -40.411 17.108 21.052 3.224  0.075  0.283  C1 A1EHB 5  
A1EHB C2 C5 C 0 1 Y N N N N N -39.943 17.391 22.439 1.734  -0.046 0.089  C2 A1EHB 6  
A1EHB C3 C6 C 0 1 Y N N N N N -39.880 18.272 24.481 -0.228 -1.081 -0.080 C3 A1EHB 7  
A1EHB O1 O1 O 0 1 N N N N N N -36.611 16.861 25.437 -2.769 0.792  0.749  O1 A1EHB 8  
A1EHB S1 S1 S 0 1 Y N N N N N -38.504 16.678 23.076 0.674  1.267  -0.188 S1 A1EHB 9  
A1EHB H1 H1 H 0 1 N N N N N N -41.265 19.748 25.153 -1.476 -2.487 0.929  H1 A1EHB 10 
A1EHB H2 H2 H 0 1 N N N N N N -40.630 18.666 26.438 -1.973 -2.118 -0.740 H2 A1EHB 11 
A1EHB H3 H3 H 0 1 N N N N N N -39.586 19.957 25.754 -0.559 -3.158 -0.441 H3 A1EHB 12 
A1EHB H4 H4 H 0 1 N N N N N N -37.877 18.203 26.350 -2.172 1.438  -1.120 H4 A1EHB 13 
A1EHB H5 H5 H 0 1 N N N N N N -38.378 16.479 26.422 -2.644 -0.275 -1.015 H5 A1EHB 14 
A1EHB H6 H6 H 0 1 N N N N N N -39.712 16.413 20.563 3.443  0.204  1.344  H6 A1EHB 15 
A1EHB H7 H7 H 0 1 N N N N N N -41.413 16.655 21.088 3.712  -0.830 -0.080 H7 A1EHB 16 
A1EHB H8 H8 H 0 1 N N N N N N -40.454 18.047 20.481 3.594  0.936  -0.272 H8 A1EHB 17 
A1EHB H9 H9 H 0 1 N N N N N N -36.095 16.744 26.226 -3.700 1.043  0.673  H9 A1EHB 18 
# 
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 
A1EHB C1 C2 SING N N 1  
A1EHB C2 S1 SING Y N 2  
A1EHB C2 N1 DOUB Y N 3  
A1EHB S1 C5 SING Y N 4  
A1EHB N1 C3 SING Y N 5  
A1EHB C3 C5 DOUB Y N 6  
A1EHB C3 C4 SING N N 7  
A1EHB C5 C6 SING N N 8  
A1EHB O1 C6 SING N N 9  
A1EHB C4 H1 SING N N 10 
A1EHB C4 H2 SING N N 11 
A1EHB C4 H3 SING N N 12 
A1EHB C6 H4 SING N N 13 
A1EHB C6 H5 SING N N 14 
A1EHB C1 H6 SING N N 15 
A1EHB C1 H7 SING N N 16 
A1EHB C1 H8 SING N N 17 
A1EHB O1 H9 SING N N 18 
# 
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 
A1EHB InChI            InChI                1.06  "InChI=1S/C6H9NOS/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3" 
A1EHB InChIKey         InChI                1.06  BRQKYVQSAUQHNC-UHFFFAOYSA-N                           
A1EHB SMILES_CANONICAL CACTVS               3.385 "Cc1sc(CO)c(C)n1"                                     
A1EHB SMILES           CACTVS               3.385 "Cc1sc(CO)c(C)n1"                                     
A1EHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)C)CO"                                     
A1EHB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)C)CO"                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EHB 
_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        "(2,4-dimethyl-1,3-thiazol-5-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHB "Create component" 2024-12-10 PDBC 
A1EHB "Initial release"  2025-10-08 RCSB 
# 
