data_A1IRH
# 
_chem_comp.id                                    A1IRH 
_chem_comp.name                                  "2,4,6-trimethylbenzenesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,4,6-trimethylbenzenesulfonate 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        200.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRH 
_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        9H04 
_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 
A1IRH C1  C1  C 0 1 Y N N N N N -27.275 -4.111 17.077 -0.013 -0.034 -0.012 C1  A1IRH 1  
A1IRH C2  C2  C 0 1 Y N N N N N -26.657 -3.503 18.180 0.717  -1.208 -0.015 C2  A1IRH 2  
A1IRH C3  C3  C 0 1 Y N N N N N -26.809 -5.351 16.623 0.638  1.185  0.002  C3  A1IRH 3  
A1IRH C4  C4  C 0 1 Y N N N N N -25.600 -4.135 18.799 2.099  -1.162 -0.003 C4  A1IRH 4  
A1IRH C5  C5  C 0 1 Y N N N N N -25.156 -5.357 18.335 2.750  0.058  0.011  C5  A1IRH 5  
A1IRH C6  C6  C 0 1 N N N N N N -27.422 -6.080 15.429 -0.159 2.464  0.005  C6  A1IRH 6  
A1IRH C7  C7  C 0 1 N N N N N N -23.985 -6.050 19.024 4.256  0.108  0.024  C7  A1IRH 7  
A1IRH C8  C8  C 0 1 Y N N N N N -25.763 -5.962 17.250 2.019  1.231  0.013  C8  A1IRH 8  
A1IRH C9  C9  C 0 1 N N N N N N -27.080 -2.150 18.757 0.008  -2.537 -0.030 C9  A1IRH 9  
A1IRH O1  O1  O 0 1 N N N N N N -28.381 -2.924 14.819 -2.159 -0.088 -1.402 O1  A1IRH 10 
A1IRH O2  O2  O 0 1 N N N N N N -29.789 -4.308 15.904 -2.153 -1.116 0.877  O2  A1IRH 11 
A1IRH O3  O3  O 0 1 N N N N N N -29.308 -2.239 16.853 -2.276 1.217  0.558  O3  A1IRH 12 
A1IRH S1  S1  S 0 1 N N N N N N -28.682 -3.380 16.182 -1.774 -0.093 -0.034 S1  A1IRH 13 
A1IRH H1  H1  H 0 1 N N N N N N -25.118 -3.673 19.648 2.670  -2.079 -0.005 H1  A1IRH 14 
A1IRH H2  H2  H 0 1 N N N N N N -26.906 -5.773 14.507 -0.359 2.765  1.033  H2  A1IRH 15 
A1IRH H3  H3  H 0 1 N N N N N N -27.312 -7.166 15.566 0.409  3.247  -0.499 H3  A1IRH 16 
A1IRH H4  H4  H 0 1 N N N N N N -28.490 -5.827 15.354 -1.102 2.306  -0.517 H4  A1IRH 17 
A1IRH H5  H5  H 0 1 N N N N N N -23.043 -5.735 18.552 4.628  0.127  -1.001 H5  A1IRH 18 
A1IRH H6  H6  H 0 1 N N N N N N -23.971 -5.775 20.089 4.585  1.005  0.547  H6  A1IRH 19 
A1IRH H7  H7  H 0 1 N N N N N N -24.096 -7.140 18.928 4.644  -0.774 0.535  H7  A1IRH 20 
A1IRH H8  H8  H 0 1 N N N N N N -25.408 -6.920 16.898 2.528  2.184  0.024  H8  A1IRH 21 
A1IRH H9  H9  H 0 1 N N N N N N -27.844 -2.305 19.533 -0.264 -2.793 -1.054 H9  A1IRH 22 
A1IRH H10 H10 H 0 1 N N N N N N -26.205 -1.650 19.198 0.667  -3.306 0.374  H10 A1IRH 23 
A1IRH H11 H11 H 0 1 N N N N N N -27.495 -1.523 17.954 -0.894 -2.475 0.580  H11 A1IRH 24 
A1IRH H12 H12 H 0 1 N N N N N N -30.242 -2.391 16.932 -3.239 1.289  0.594  H12 A1IRH 25 
# 
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 
A1IRH O1 S1  DOUB N N 1  
A1IRH C6 C3  SING N N 2  
A1IRH O2 S1  DOUB N N 3  
A1IRH S1 O3  SING N N 4  
A1IRH S1 C1  SING N N 5  
A1IRH C3 C1  DOUB Y N 6  
A1IRH C3 C8  SING Y N 7  
A1IRH C1 C2  SING Y N 8  
A1IRH C8 C5  DOUB Y N 9  
A1IRH C2 C9  SING N N 10 
A1IRH C2 C4  DOUB Y N 11 
A1IRH C5 C4  SING Y N 12 
A1IRH C5 C7  SING N N 13 
A1IRH C4 H1  SING N N 14 
A1IRH C6 H2  SING N N 15 
A1IRH C6 H3  SING N N 16 
A1IRH C6 H4  SING N N 17 
A1IRH C7 H5  SING N N 18 
A1IRH C7 H6  SING N N 19 
A1IRH C7 H7  SING N N 20 
A1IRH C8 H8  SING N N 21 
A1IRH C9 H9  SING N N 22 
A1IRH C9 H10 SING N N 23 
A1IRH C9 H11 SING N N 24 
A1IRH O3 H12 SING N N 25 
# 
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 
A1IRH InChI            InChI                1.06  "InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)" 
A1IRH InChIKey         InChI                1.06  LXFQSRIDYRFTJW-UHFFFAOYSA-N                                                   
A1IRH SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](O)(=O)=O"                                               
A1IRH SMILES           CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](O)(=O)=O"                                               
A1IRH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)O)C"                                                 
A1IRH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)O)C"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IRH 
_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        "2,4,6-trimethylbenzenesulfonic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IRH 
_pdbx_chem_comp_synonyms.name         2,4,6-trimethylbenzenesulfonate 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IRH "Create component" 2024-10-09 PDBE 
A1IRH "Initial release"  2025-12-24 RCSB 
# 
