data_A1IUC
# 
_chem_comp.id                                    A1IUC 
_chem_comp.name                                  "4-phenylmethoxynaphthalene-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-15 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        314.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUC 
_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        9HF4 
_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 
A1IUC C1  C1  C 0 1 Y N N N N N 8.293  10.440 10.863 -1.427 -1.572 -0.017 C1  A1IUC 1  
A1IUC C2  C2  C 0 1 Y N N N N N 9.637  10.272 10.582 -0.050 -1.368 -0.012 C2  A1IUC 2  
A1IUC C6  C3  C 0 1 Y N N N N N 13.382 10.786 12.265 4.756  -0.511 -1.191 C6  A1IUC 3  
A1IUC C9  C4  C 0 1 Y N N N N N 13.150 8.242  13.325 6.082  -0.154 1.209  C9  A1IUC 4  
A1IUC C12 C5  C 0 1 Y N N N N N 10.629 13.816 9.871  0.100  2.320  -0.000 C12 A1IUC 5  
A1IUC C15 C6  C 0 1 Y N N N N N 7.905  14.137 10.313 -2.663 1.899  -0.021 C15 A1IUC 6  
A1IUC O3  O1  O 0 1 N N N N N N 5.940  12.767 12.177 -4.275 -2.127 0.690  O3  A1IUC 7  
A1IUC S   S1  S 0 1 N N N N N N 6.086  11.742 11.173 -4.032 -0.810 -0.034 S   A1IUC 8  
A1IUC O   O2  O 0 1 N N N N N N 5.721  10.415 11.614 -4.393 -1.025 -1.391 O   A1IUC 9  
A1IUC O2  O3  O 0 1 N N N N N N 5.389  12.074 9.923  -4.613 0.205  0.774  O2  A1IUC 10 
A1IUC C   C7  C 0 1 Y N N N N N 7.704  11.674 10.801 -2.294 -0.522 -0.021 C   A1IUC 11 
A1IUC C16 C8  C 0 1 Y N N N N N 8.459  12.835 10.437 -1.797 0.792  -0.016 C16 A1IUC 12 
A1IUC C14 C9  C 0 1 Y N N N N N 8.688  15.208 9.991  -2.146 3.158  -0.015 C14 A1IUC 13 
A1IUC C13 C10 C 0 1 Y N N N N N 10.049 15.050 9.781  -0.768 3.368  0.000  C13 A1IUC 14 
A1IUC C11 C11 C 0 1 Y N N N N N 9.856  12.668 10.187 -0.396 1.006  -0.005 C11 A1IUC 15 
A1IUC C3  C12 C 0 1 Y N N N N N 10.416 11.359 10.259 0.472  -0.105 -0.006 C3  A1IUC 16 
A1IUC O1  O4  O 0 1 N N N N N N 11.754 11.307 9.982  1.817  0.079  -0.001 O1  A1IUC 17 
A1IUC C4  C13 C 0 1 N N N N N N 12.413 10.029 10.064 2.632  -1.095 -0.003 C4  A1IUC 18 
A1IUC C5  C14 C 0 1 Y N N N N N 12.842 9.769  11.482 4.086  -0.697 0.003  C5  A1IUC 19 
A1IUC C10 C15 C 0 1 Y N N N N N 12.728 8.494  12.029 4.749  -0.519 1.203  C10 A1IUC 20 
A1IUC C8  C16 C 0 1 Y N N N N N 13.700 9.257  14.089 6.751  0.038  0.014  C8  A1IUC 21 
A1IUC C7  C17 C 0 1 Y N N N N N 13.816 10.529 13.557 6.090  -0.147 -1.186 C7  A1IUC 22 
A1IUC H1  H1  H 0 1 N N N N N N 7.697  9.582  11.136 -1.814 -2.581 -0.022 H1  A1IUC 23 
A1IUC H2  H2  H 0 1 N N N N N N 10.076 9.286  10.616 0.615  -2.219 -0.012 H2  A1IUC 24 
A1IUC H3  H3  H 0 1 N N N N N N 13.464 11.785 11.862 4.240  -0.655 -2.129 H3  A1IUC 25 
A1IUC H4  H4  H 0 1 N N N N N N 13.049 7.250  13.740 6.598  -0.010 2.146  H4  A1IUC 26 
A1IUC H5  H5  H 0 1 N N N N N N 11.690 13.713 9.699  1.166  2.497  0.003  H5  A1IUC 27 
A1IUC H6  H6  H 0 1 N N N N N N 6.847  14.282 10.476 -3.733 1.752  -0.029 H6  A1IUC 28 
A1IUC H7  H7  H 0 1 N N N N N N 8.243  16.188 9.899  -2.813 4.008  -0.019 H7  A1IUC 29 
A1IUC H8  H8  H 0 1 N N N N N N 10.657 15.911 9.544  -0.384 4.377  0.004  H8  A1IUC 30 
A1IUC H9  H9  H 0 1 N N N N N N 11.719 9.239  9.741  2.414  -1.689 0.884  H9  A1IUC 31 
A1IUC H10 H10 H 0 1 N N N N N N 13.297 10.031 9.409  2.420  -1.683 -0.896 H10 A1IUC 32 
A1IUC H11 H11 H 0 1 N N N N N N 12.307 7.694  11.438 4.225  -0.665 2.136  H11 A1IUC 33 
A1IUC H12 H12 H 0 1 N N N N N N 14.037 9.057  15.095 7.790  0.333  0.019  H12 A1IUC 34 
A1IUC H13 H13 H 0 1 N N N N N N 14.245 11.324 14.149 6.615  -0.006 -2.119 H13 A1IUC 35 
A1IUC H14 H14 H 0 1 N N N N N N 5.410  13.476 11.832 -5.207 -2.381 0.740  H14 A1IUC 36 
# 
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 
A1IUC C13 C12 DOUB Y N 1  
A1IUC C13 C14 SING Y N 2  
A1IUC C12 C11 SING Y N 3  
A1IUC O2  S   DOUB N N 4  
A1IUC O1  C4  SING N N 5  
A1IUC O1  C3  SING N N 6  
A1IUC C14 C15 DOUB Y N 7  
A1IUC C4  C5  SING N N 8  
A1IUC C11 C3  DOUB Y N 9  
A1IUC C11 C16 SING Y N 10 
A1IUC C3  C2  SING Y N 11 
A1IUC C15 C16 SING Y N 12 
A1IUC C16 C   DOUB Y N 13 
A1IUC C2  C1  DOUB Y N 14 
A1IUC C   C1  SING Y N 15 
A1IUC C   S   SING N N 16 
A1IUC S   O   DOUB N N 17 
A1IUC S   O3  SING N N 18 
A1IUC C5  C10 DOUB Y N 19 
A1IUC C5  C6  SING Y N 20 
A1IUC C10 C9  SING Y N 21 
A1IUC C6  C7  DOUB Y N 22 
A1IUC C9  C8  DOUB Y N 23 
A1IUC C7  C8  SING Y N 24 
A1IUC C1  H1  SING N N 25 
A1IUC C2  H2  SING N N 26 
A1IUC C6  H3  SING N N 27 
A1IUC C9  H4  SING N N 28 
A1IUC C12 H5  SING N N 29 
A1IUC C15 H6  SING N N 30 
A1IUC C14 H7  SING N N 31 
A1IUC C13 H8  SING N N 32 
A1IUC C4  H9  SING N N 33 
A1IUC C4  H10 SING N N 34 
A1IUC C10 H11 SING N N 35 
A1IUC C8  H12 SING N N 36 
A1IUC C7  H13 SING N N 37 
A1IUC O3  H14 SING N N 38 
# 
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 
A1IUC InChI            InChI                1.06  "InChI=1S/C17H14O4S/c18-22(19,20)17-11-10-16(14-8-4-5-9-15(14)17)21-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,18,19,20)" 
A1IUC InChIKey         InChI                1.06  ZYIBEMACOFTWFX-UHFFFAOYSA-N                                                                                      
A1IUC SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(OCc2ccccc2)c3ccccc13"                                                                         
A1IUC SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(OCc2ccccc2)c3ccccc13"                                                                         
A1IUC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(c3c2cccc3)S(=O)(=O)O"                                                                         
A1IUC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(c3c2cccc3)S(=O)(=O)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IUC 
_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-phenylmethoxynaphthalene-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 
A1IUC "Create component" 2024-11-15 PDBE 
A1IUC "Initial release"  2025-11-26 RCSB 
# 
