data_A1L8G
# 
_chem_comp.id                                    A1L8G 
_chem_comp.name                                  "[2-[methyl(phenyl)amino]-1,3-thiazol-4-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N2 O 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                    2025-08-01 
_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                        220.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8G 
_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        9M2V 
_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 
A1L8G N1  N1  N 0 1 N N N N N N -8.168  41.659 -18.512 0.662  1.132  -0.068 N1  A1L8G 1  
A1L8G C4  C1  C 0 1 Y N N N N N -7.998  42.558 -17.401 -0.522 0.410  -0.045 C4  A1L8G 2  
A1L8G C5  C2  C 0 1 N N N N N N -9.455  41.528 -19.235 0.627  2.594  -0.144 C5  A1L8G 3  
A1L8G C6  C3  C 0 1 Y N N N N N -7.128  40.766 -18.930 1.888  0.464  -0.012 C6  A1L8G 4  
A1L8G C7  C4  C 0 1 Y N N N N N -6.471  39.919 -17.974 2.511  0.052  -1.184 C7  A1L8G 5  
A1L8G C8  C5  C 0 1 Y N N N N N -5.473  39.048 -18.381 3.723  -0.607 -1.125 C8  A1L8G 6  
A1L8G C10 C6  C 0 1 Y N N N N N -5.742  39.808 -20.669 3.699  -0.451 1.267  C10 A1L8G 7  
A1L8G O1  O1  O 0 1 N N N N N N -9.105  46.058 -14.633 -5.029 -0.581 0.082  O1  A1L8G 8  
A1L8G C1  C7  C 0 1 N N N N N N -9.716  45.381 -15.726 -4.162 0.555  0.082  C1  A1L8G 9  
A1L8G C2  C8  C 0 1 Y N N N N N -8.607  44.442 -16.117 -2.729 0.093  0.024  C2  A1L8G 10 
A1L8G C3  C9  C 0 1 Y N N N N N -7.259  44.377 -15.783 -2.389 -1.196 -0.019 C3  A1L8G 11 
A1L8G S1  S1  S 0 1 Y N N N N N -6.563  42.846 -16.381 -0.631 -1.296 -0.078 S1  A1L8G 12 
A1L8G C9  C10 C 0 1 Y N N N N N -5.102  39.005 -19.722 4.316  -0.859 0.098  C9  A1L8G 13 
A1L8G C11 C11 C 0 1 Y N N N N N -6.744  40.694 -20.290 2.490  0.214  1.215  C11 A1L8G 14 
A1L8G N2  N2  N 0 1 Y N N N N N -9.003  43.377 -16.918 -1.709 0.931  0.010  N2  A1L8G 15 
A1L8G H7  H2  H 0 1 N N N N N N -10.176 42.256 -18.836 0.606  3.010  0.863  H7  A1L8G 16 
A1L8G H5  H3  H 0 1 N N N N N N -9.295  41.720 -20.306 1.515  2.952  -0.666 H5  A1L8G 17 
A1L8G H6  H4  H 0 1 N N N N N N -9.849  40.510 -19.100 -0.264 2.909  -0.686 H6  A1L8G 18 
A1L8G H8  H5  H 0 1 N N N N N N -6.756  39.961 -16.933 2.048  0.248  -2.140 H8  A1L8G 19 
A1L8G H9  H6  H 0 1 N N N N N N -4.986  38.406 -17.662 4.207  -0.927 -2.036 H9  A1L8G 20 
A1L8G H11 H7  H 0 1 N N N N N N -5.455  39.740 -21.708 4.168  -0.645 2.220  H11 A1L8G 21 
A1L8G H1  H8  H 0 1 N N N N N N -9.710  46.699 -14.279 -5.970 -0.358 0.117  H1  A1L8G 22 
A1L8G H3  H9  H 0 1 N N N N N N -9.970  46.073 -16.542 -4.378 1.177  -0.787 H3  A1L8G 23 
A1L8G H13 H10 H 0 1 N N N N N N -10.619 44.836 -15.413 -4.321 1.133  0.992  H13 A1L8G 24 
A1L8G H4  H11 H 0 1 N N N N N N -6.715  45.138 -15.243 -3.071 -2.033 -0.016 H4  A1L8G 25 
A1L8G H10 H13 H 0 1 N N N N N N -4.309  38.342 -20.034 5.262  -1.379 0.142  H10 A1L8G 26 
A1L8G H12 H14 H 0 1 N N N N N N -7.225  41.321 -21.026 2.009  0.533  2.128  H12 A1L8G 27 
# 
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 
A1L8G C10 C11 DOUB Y N 1  
A1L8G C10 C9  SING Y N 2  
A1L8G C11 C6  SING Y N 3  
A1L8G C9  C8  DOUB Y N 4  
A1L8G C5  N1  SING N N 5  
A1L8G C6  N1  SING N N 6  
A1L8G C6  C7  DOUB Y N 7  
A1L8G N1  C4  SING N N 8  
A1L8G C8  C7  SING Y N 9  
A1L8G C4  N2  DOUB Y N 10 
A1L8G C4  S1  SING Y N 11 
A1L8G N2  C2  SING Y N 12 
A1L8G S1  C3  SING Y N 13 
A1L8G C2  C3  DOUB Y N 14 
A1L8G C2  C1  SING N N 15 
A1L8G C1  O1  SING N N 16 
A1L8G C5  H7  SING N N 17 
A1L8G C5  H5  SING N N 18 
A1L8G C5  H6  SING N N 19 
A1L8G C7  H8  SING N N 20 
A1L8G C8  H9  SING N N 21 
A1L8G C10 H11 SING N N 22 
A1L8G O1  H1  SING N N 23 
A1L8G C1  H3  SING N N 24 
A1L8G C1  H13 SING N N 25 
A1L8G C3  H4  SING N N 26 
A1L8G C9  H10 SING N N 27 
A1L8G C11 H12 SING N N 28 
# 
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 
A1L8G InChI            InChI                1.06  "InChI=1S/C11H12N2OS/c1-13(10-5-3-2-4-6-10)11-12-9(7-14)8-15-11/h2-6,8,14H,7H2,1H3" 
A1L8G InChIKey         InChI                1.06  ZDTJXRHMIPGVKX-UHFFFAOYSA-N                                                         
A1L8G SMILES_CANONICAL CACTVS               3.385 "CN(c1scc(CO)n1)c2ccccc2"                                                           
A1L8G SMILES           CACTVS               3.385 "CN(c1scc(CO)n1)c2ccccc2"                                                           
A1L8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)c2nc(cs2)CO"                                                           
A1L8G SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1)c2nc(cs2)CO"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L8G 
_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-[methyl(phenyl)amino]-1,3-thiazol-4-yl]methanol" 
# 
_pdbx_chem_comp_pcm.pcm_id                             11 
_pdbx_chem_comp_pcm.comp_id                            A1L8G 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L8G "Create component" 2025-03-04 PDBJ 
A1L8G "Initial release"  2025-08-06 RCSB 
# 
