data_A1ISN
# 
_chem_comp.id                                    A1ISN 
_chem_comp.name                                  "2-naphthalen-2-yloxyethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-25 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        202.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISN 
_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        9H63 
_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 
A1ISN C1   C1  C 0 1 Y N N N N N 118.475 126.744 121.757 4.572  0.259  -0.001 C1   A1ISN 1  
A1ISN C10  C2  C 0 1 Y N N N N N 119.481 127.346 122.458 3.579  1.190  -0.001 C10  A1ISN 2  
A1ISN C12  C3  C 0 1 N N N N N N 124.660 123.576 122.425 -2.696 0.523  -0.000 C12  A1ISN 3  
A1ISN C13  C4  C 0 1 N N N N N N 126.063 123.073 122.706 -4.063 -0.110 -0.000 C13  A1ISN 4  
A1ISN C2   C5  C 0 1 Y N N N N N 118.675 125.512 121.158 4.279  -1.104 -0.001 C2   A1ISN 5  
A1ISN C3   C6  C 0 1 Y N N N N N 119.880 124.878 121.257 2.991  -1.543 -0.000 C3   A1ISN 6  
A1ISN C4   C7  C 0 1 Y N N N N N 120.949 125.466 121.973 1.938  -0.612 0.000  C4   A1ISN 7  
A1ISN C5   C8  C 0 1 Y N N N N N 122.209 124.835 122.098 0.597  -1.028 0.000  C5   A1ISN 8  
A1ISN C6   C9  C 0 1 Y N N N N N 123.211 125.444 122.805 -0.400 -0.095 0.000  C6   A1ISN 9  
A1ISN C7   C10 C 0 1 Y N N N N N 123.017 126.679 123.407 -0.104 1.272  -0.001 C7   A1ISN 10 
A1ISN C8   C11 C 0 1 Y N N N N N 121.815 127.310 123.304 1.184  1.707  -0.001 C8   A1ISN 11 
A1ISN C9   C12 C 0 1 Y N N N N N 120.746 126.726 122.586 2.236  0.774  0.005  C9   A1ISN 12 
A1ISN O11  O1  O 0 1 N N N N N N 124.447 124.874 122.973 -1.698 -0.500 0.000  O11  A1ISN 13 
A1ISN O14  O2  O 0 1 N N N N N N 127.032 123.657 122.178 -4.172 -1.314 -0.000 O14  A1ISN 14 
A1ISN O15  O3  O 0 1 N N N N N N 126.146 122.082 123.472 -5.161 0.663  -0.000 O15  A1ISN 15 
A1ISN H1   H1  H 0 1 N N N N N N 117.516 127.233 121.669 5.602  0.581  -0.006 H1   A1ISN 16 
A1ISN H10  H2  H 0 1 N N N N N N 119.309 128.307 122.920 3.821  2.242  -0.005 H10  A1ISN 17 
A1ISN H12B H3  H 0 0 N N N N N N 124.508 123.619 121.336 -2.582 1.142  -0.890 H12B A1ISN 18 
A1ISN H12A H4  H 0 0 N N N N N N 123.935 122.878 122.869 -2.582 1.142  0.890  H12A A1ISN 19 
A1ISN H2   H5  H 0 1 N N N N N N 117.870 125.048 120.607 5.086  -1.821 -0.001 H2   A1ISN 20 
A1ISN H3   H6  H 0 1 N N N N N N 120.019 123.917 120.784 2.779  -2.602 -0.000 H3   A1ISN 21 
A1ISN H5   H7  H 0 1 N N N N N N 122.380 123.874 121.636 0.355  -2.081 -0.000 H5   A1ISN 22 
A1ISN H7   H8  H 0 1 N N N N N N 123.822 127.141 123.959 -0.909 1.991  -0.001 H7   A1ISN 23 
A1ISN H8   H9  H 0 1 N N N N N N 121.676 128.271 123.778 1.399  2.766  -0.001 H8   A1ISN 24 
A1ISN H4   H10 H 0 1 N N N N N N 127.059 121.846 123.587 -6.016 0.211  -0.000 H4   A1ISN 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 
A1ISN C2  C3   DOUB Y N 1  
A1ISN C2  C1   SING Y N 2  
A1ISN C3  C4   SING Y N 3  
A1ISN C1  C10  DOUB Y N 4  
A1ISN C4  C5   SING Y N 5  
A1ISN C4  C9   DOUB Y N 6  
A1ISN C5  C6   DOUB Y N 7  
A1ISN O14 C13  DOUB N N 8  
A1ISN C12 C13  SING N N 9  
A1ISN C12 O11  SING N N 10 
A1ISN C10 C9   SING Y N 11 
A1ISN C9  C8   SING Y N 12 
A1ISN C13 O15  SING N N 13 
A1ISN C6  O11  SING N N 14 
A1ISN C6  C7   SING Y N 15 
A1ISN C8  C7   DOUB Y N 16 
A1ISN C1  H1   SING N N 17 
A1ISN C10 H10  SING N N 18 
A1ISN C12 H12B SING N N 19 
A1ISN C12 H12A SING N N 20 
A1ISN C2  H2   SING N N 21 
A1ISN C3  H3   SING N N 22 
A1ISN C5  H5   SING N N 23 
A1ISN C7  H7   SING N N 24 
A1ISN C8  H8   SING N N 25 
A1ISN O15 H4   SING N N 26 
# 
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 
A1ISN InChI            InChI                1.06  "InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)" 
A1ISN InChIKey         InChI                1.06  RZCJYMOBWVJQGV-UHFFFAOYSA-N                                                       
A1ISN SMILES_CANONICAL CACTVS               3.385 "OC(=O)COc1ccc2ccccc2c1"                                                          
A1ISN SMILES           CACTVS               3.385 "OC(=O)COc1ccc2ccccc2c1"                                                          
A1ISN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)OCC(=O)O"                                                        
A1ISN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)OCC(=O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ISN 
_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-naphthalen-2-yloxyethanoic 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 
A1ISN "Create component" 2024-10-25 PDBE 
A1ISN "Initial release"  2025-08-13 RCSB 
# 
