data_WHN
# 
_chem_comp.id                                    WHN 
_chem_comp.name                                  "4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        266.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WHN 
_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        7FZR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
WHN C10 C1  C 0 1 Y N N 5.584 7.960 19.631 1.653  -0.941 0.345  C10 WHN 1  
WHN C11 C2  C 0 1 N N N 6.806 8.704 19.081 0.198  -0.675 0.632  C11 WHN 2  
WHN C13 C3  C 0 1 N N N 7.335 7.132 17.160 -2.001 -0.168 -0.395 C13 WHN 3  
WHN O14 O1  O 0 1 N N N 7.197 8.117 16.212 -2.843 -1.202 -0.253 O14 WHN 4  
WHN C15 C4  C 0 1 N N N 6.868 7.777 14.829 -4.147 -1.010 0.010  C15 WHN 5  
WHN C16 C5  C 0 1 N N N 6.437 6.430 14.621 -4.655 0.288  0.140  C16 WHN 6  
WHN C17 C6  C 0 1 N N N 6.592 5.524 15.559 -3.793 1.360  -0.006 C17 WHN 7  
WHN C18 C7  C 0 1 N N N 7.062 5.894 16.865 -2.431 1.102  -0.281 C18 WHN 8  
WHN C1  C8  C 0 1 Y N N 6.408 7.322 23.283 3.018  2.476  0.149  C1  WHN 9  
WHN C2  C9  C 0 1 Y N N 5.296 6.606 23.643 4.359  2.211  -0.118 C2  WHN 10 
WHN C3  C10 C 0 1 Y N N 4.288 6.359 22.762 4.812  0.932  -0.231 C3  WHN 11 
WHN C4  C11 C 0 1 Y N N 6.527 7.759 21.934 2.120  1.464  0.303  C4  WHN 12 
WHN C5  C12 C 0 1 Y N N 5.533 7.499 21.002 2.550  0.131  0.192  C5  WHN 13 
WHN C6  C13 C 0 1 Y N N 4.392 6.770 21.426 3.915  -0.139 -0.078 C6  WHN 14 
WHN C7  C14 C 0 1 Y N N 3.374 7.015 19.255 3.450  -2.484 -0.028 C7  WHN 15 
WHN C8  C15 C 0 1 Y N N 4.498 7.679 18.806 2.107  -2.219 0.238  C8  WHN 16 
WHN C9  C16 C 0 1 Y N N 3.345 6.524 20.537 4.346  -1.472 -0.187 C9  WHN 17 
WHN C12 C17 C 0 1 N N N 7.796 7.700 18.465 -0.545 -0.434 -0.683 C12 WHN 18 
WHN O19 O2  O 0 1 N N N 6.928 8.640 13.923 -4.891 -1.970 0.134  O19 WHN 19 
WHN O20 O3  O 0 1 N N N 6.249 4.255 15.327 -4.245 2.631  0.112  O20 WHN 20 
WHN H28 H1  H 0 1 N N N 6.482 9.417 18.309 -0.235 -1.536 1.142  H28 WHN 21 
WHN H29 H2  H 0 1 N N N 7.300 9.249 19.899 0.108  0.206  1.268  H29 WHN 22 
WHN H32 H3  H 0 1 N N N 5.979 6.154 13.683 -5.702 0.450  0.350  H32 WHN 23 
WHN H33 H4  H 0 1 N N N 7.191 5.130 17.617 -1.738 1.922  -0.399 H33 WHN 24 
WHN H21 H5  H 0 1 N N N 7.177 7.549 24.007 2.684  3.500  0.233  H21 WHN 25 
WHN H22 H6  H 0 1 N N N 5.217 6.228 24.652 5.051  3.032  -0.235 H22 WHN 26 
WHN H23 H7  H 0 1 N N N 3.400 5.842 23.095 5.855  0.742  -0.437 H23 WHN 27 
WHN H24 H8  H 0 1 N N N 7.409 8.304 21.630 1.084  1.684  0.510  H24 WHN 28 
WHN H25 H9  H 0 1 N N N 2.524 6.883 18.603 3.784  -3.508 -0.108 H25 WHN 29 
WHN H26 H10 H 0 1 N N N 4.537 7.993 17.773 1.417  -3.040 0.361  H26 WHN 30 
WHN H27 H11 H 0 1 N N N 2.498 5.938 20.862 5.383  -1.693 -0.393 H27 WHN 31 
WHN H31 H12 H 0 1 N N N 8.756 8.212 18.302 -0.113 0.427  -1.192 H31 WHN 32 
WHN H30 H13 H 0 1 N N N 7.938 6.872 19.174 -0.455 -1.315 -1.318 H30 WHN 33 
WHN H34 H14 H 0 1 N N N 6.423 3.733 16.101 -5.191 2.695  0.300  H34 WHN 34 
# 
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 
WHN C1  C2  DOUB Y N 1  
WHN C2  C3  SING Y N 2  
WHN C1  C4  SING Y N 3  
WHN C4  C5  DOUB Y N 4  
WHN C3  C6  DOUB Y N 5  
WHN C5  C6  SING Y N 6  
WHN C7  C8  SING Y N 7  
WHN C6  C9  SING Y N 8  
WHN C7  C9  DOUB Y N 9  
WHN C5  C10 SING Y N 10 
WHN C8  C10 DOUB Y N 11 
WHN C10 C11 SING N N 12 
WHN C11 C12 SING N N 13 
WHN C12 C13 SING N N 14 
WHN C13 O14 SING N N 15 
WHN O14 C15 SING N N 16 
WHN C15 C16 SING N N 17 
WHN C16 C17 DOUB N N 18 
WHN C13 C18 DOUB N N 19 
WHN C17 C18 SING N N 20 
WHN C15 O19 DOUB N N 21 
WHN C17 O20 SING N N 22 
WHN C11 H28 SING N N 23 
WHN C11 H29 SING N N 24 
WHN C16 H32 SING N N 25 
WHN C18 H33 SING N N 26 
WHN C1  H21 SING N N 27 
WHN C2  H22 SING N N 28 
WHN C3  H23 SING N N 29 
WHN C4  H24 SING N N 30 
WHN C7  H25 SING N N 31 
WHN C8  H26 SING N N 32 
WHN C9  H27 SING N N 33 
WHN C12 H31 SING N N 34 
WHN C12 H30 SING N N 35 
WHN O20 H34 SING N N 36 
# 
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 
WHN SMILES           ACDLabs              12.01 "OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1"                                                                  
WHN InChI            InChI                1.06  "InChI=1S/C17H14O3/c18-14-10-15(20-17(19)11-14)9-8-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,10-11,18H,8-9H2" 
WHN InChIKey         InChI                1.06  UGHZLTCNBUVNBE-UHFFFAOYSA-N                                                                           
WHN SMILES_CANONICAL CACTVS               3.385 "OC1=CC(=O)OC(=C1)CCc2cccc3ccccc23"                                                                   
WHN SMILES           CACTVS               3.385 "OC1=CC(=O)OC(=C1)CCc2cccc3ccccc23"                                                                   
WHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2CCC3=CC(=CC(=O)O3)O"                                                                 
WHN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2CCC3=CC(=CC(=O)O3)O"                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
WHN "SYSTEMATIC NAME" ACDLabs              12.01 "4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one" 
WHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(2-naphthalen-1-ylethyl)-4-oxidanyl-pyran-2-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WHN "Create component" 2023-05-12 RCSB 
WHN "Initial release"  2023-06-14 RCSB 
# 
