data_A1ITX
# 
_chem_comp.id                                    A1ITX 
_chem_comp.name                                  "4-ethoxynaphthalene-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        252.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITX 
_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        9HD3 
_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 
A1ITX C1  C1  C 0 1 N N N N N N 13.744 15.877 9.757  3.933  1.502  -0.016 C1  A1ITX 1  
A1ITX C2  C2  C 0 1 Y N N N N N 15.734 14.579 10.040 1.867  0.327  0.005  C2  A1ITX 2  
A1ITX C3  C3  C 0 1 Y N N N N N 16.482 15.676 10.368 1.237  1.540  0.012  C3  A1ITX 3  
A1ITX C4  C4  C 0 1 Y N N N N N 17.841 15.546 10.589 -0.153 1.624  0.020  C4  A1ITX 4  
A1ITX C5  C5  C 0 1 Y N N N N N 18.459 14.331 10.481 -0.924 0.502  0.023  C5  A1ITX 5  
A1ITX C6  C6  C 0 1 Y N N N N N 17.727 13.161 10.126 -0.315 -0.764 0.017  C6  A1ITX 6  
A1ITX C11 C7  C 0 1 Y N N N N N 16.327 13.292 9.914  1.099  -0.855 0.008  C11 A1ITX 7  
A1ITX O2  O1  O 0 1 N N N N N N 20.670 13.761 9.638  -3.060 0.818  1.393  O2  A1ITX 8  
A1ITX S   S1  S 0 1 N N N N N N 20.035 14.268 10.815 -2.681 0.637  0.036  S   A1ITX 9  
A1ITX O1  O2  O 0 1 N N N N N N 20.167 13.403 11.946 -3.039 1.929  -0.686 O1  A1ITX 10 
A1ITX O3  O3  O 0 1 N N N N N N 20.430 15.503 11.085 -3.171 -0.423 -0.773 O3  A1ITX 11 
A1ITX C10 C8  C 0 1 Y N N N N N 15.585 12.133 9.582  1.708  -2.120 0.001  C10 A1ITX 12 
A1ITX C9  C9  C 0 1 Y N N N N N 16.195 10.922 9.456  0.935  -3.240 0.003  C9  A1ITX 13 
A1ITX C8  C10 C 0 1 Y N N N N N 17.558 10.797 9.646  -0.456 -3.152 0.012  C8  A1ITX 14 
A1ITX C7  C11 C 0 1 Y N N N N N 18.314 11.882 9.974  -1.081 -1.943 0.019  C7  A1ITX 15 
A1ITX O   O4  O 0 1 N N N N N N 14.393 14.607 9.796  3.223  0.262  -0.009 O   A1ITX 16 
A1ITX C   C12 C 0 1 N N N N N N 12.963 15.993 10.966 5.438  1.229  -0.032 C   A1ITX 17 
A1ITX H1  H1  H 0 1 N N N N N N 14.493 16.682 9.713  3.658  2.072  -0.904 H1  A1ITX 18 
A1ITX H2  H2  H 0 1 N N N N N N 13.087 15.938 8.877  3.676  2.073  0.876  H2  A1ITX 19 
A1ITX H3  H3  H 0 1 N N N N N N 16.011 16.644 10.454 1.825  2.446  0.010  H3  A1ITX 20 
A1ITX H4  H4  H 0 1 N N N N N N 18.423 16.417 10.851 -0.626 2.595  0.025  H4  A1ITX 21 
A1ITX H5  H5  H 0 1 N N N N N N 14.519 12.210 9.426  2.785  -2.204 -0.006 H5  A1ITX 22 
A1ITX H6  H6  H 0 1 N N N N N N 15.608 10.051 9.205  1.406  -4.212 -0.003 H6  A1ITX 23 
A1ITX H7  H7  H 0 1 N N N N N N 18.028 9.831  9.534  -1.047 -4.056 0.013  H7  A1ITX 24 
A1ITX H8  H8  H 0 1 N N N N N N 19.378 11.764 10.120 -2.159 -1.889 0.026  H8  A1ITX 25 
A1ITX H9  H9  H 0 1 N N N N N N 12.444 16.963 10.976 5.713  0.658  0.855  H9  A1ITX 26 
A1ITX H10 H10 H 0 1 N N N N N N 12.223 15.180 11.003 5.694  0.658  -0.924 H10 A1ITX 27 
A1ITX H11 H11 H 0 1 N N N N N N 13.628 15.924 11.840 5.979  2.175  -0.038 H11 A1ITX 28 
A1ITX H12 H12 H 0 1 N N N N N N 20.518 13.893 12.681 -3.989 2.101  -0.737 H12 A1ITX 29 
# 
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 
A1ITX C9  C10 DOUB Y N 1  
A1ITX C9  C8  SING Y N 2  
A1ITX C10 C11 SING Y N 3  
A1ITX O2  S   DOUB N N 4  
A1ITX C8  C7  DOUB Y N 5  
A1ITX C1  O   SING N N 6  
A1ITX C1  C   SING N N 7  
A1ITX O   C2  SING N N 8  
A1ITX C11 C2  DOUB Y N 9  
A1ITX C11 C6  SING Y N 10 
A1ITX C7  C6  SING Y N 11 
A1ITX C2  C3  SING Y N 12 
A1ITX C6  C5  DOUB Y N 13 
A1ITX C3  C4  DOUB Y N 14 
A1ITX C5  C4  SING Y N 15 
A1ITX C5  S   SING N N 16 
A1ITX S   O3  DOUB N N 17 
A1ITX S   O1  SING N N 18 
A1ITX C1  H1  SING N N 19 
A1ITX C1  H2  SING N N 20 
A1ITX C3  H3  SING N N 21 
A1ITX C4  H4  SING N N 22 
A1ITX C10 H5  SING N N 23 
A1ITX C9  H6  SING N N 24 
A1ITX C8  H7  SING N N 25 
A1ITX C7  H8  SING N N 26 
A1ITX C   H9  SING N N 27 
A1ITX C   H10 SING N N 28 
A1ITX C   H11 SING N N 29 
A1ITX O1  H12 SING N N 30 
# 
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 
A1ITX InChI            InChI                1.06  "InChI=1S/C12H12O4S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,13,14,15)" 
A1ITX InChIKey         InChI                1.06  PMPLWDDMMDSMCW-UHFFFAOYSA-N                                                                      
A1ITX SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(c2ccccc12)[S](O)(=O)=O"                                                                
A1ITX SMILES           CACTVS               3.385 "CCOc1ccc(c2ccccc12)[S](O)(=O)=O"                                                                
A1ITX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c2c1cccc2)S(=O)(=O)O"                                                                  
A1ITX SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c2c1cccc2)S(=O)(=O)O"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ITX 
_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        "4-ethoxynaphthalene-1-sulfonic 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 
A1ITX "Create component" 2024-11-12 PDBE 
A1ITX "Initial release"  2025-11-19 RCSB 
# 
