data_WL2
# 
_chem_comp.id                                    WL2 
_chem_comp.name                                  "(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-06 
_chem_comp.pdbx_modified_date                    2025-02-24 
_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                        198.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WL2 C6   C1  C 0 1 Y N N N N N -68.822 23.920 -131.776 0.182  -1.642 0.003  C6   WL2 1  
WL2 C2   C2  C 0 1 Y N N N N N -67.636 25.894 -132.462 0.711  0.664  -0.377 C2   WL2 2  
WL2 C3   C3  C 0 1 Y N N N N N -68.806 26.413 -132.993 2.026  0.425  -0.011 C3   WL2 3  
WL2 O3   O1  O 0 1 N N N N N N -68.741 27.664 -133.570 2.930  1.440  -0.018 O3   WL2 4  
WL2 C10  C4  C 0 1 N N N N N N -68.930 27.656 -134.999 2.455  2.730  -0.408 C10  WL2 5  
WL2 C4   C5  C 0 1 Y N N N N N -70.044 25.684 -132.899 2.420  -0.857 0.358  C4   WL2 6  
WL2 O4   O2  O 0 1 N N N N N N -71.244 26.291 -133.297 3.709  -1.097 0.719  O4   WL2 7  
WL2 C5   C6  C 0 1 Y N N N N N -70.030 24.427 -132.288 1.494  -1.889 0.364  C5   WL2 8  
WL2 C1   C7  C 0 1 Y N N N N N -67.610 24.623 -131.881 -0.208 -0.369 -0.369 C1   WL2 9  
WL2 C7   C8  C 0 1 N N S N N N -66.271 23.879 -131.663 -1.637 -0.107 -0.768 C7   WL2 10 
WL2 O7   O3  O 0 1 N N N N N N -65.299 24.275 -132.635 -2.157 -1.248 -1.453 O7   WL2 11 
WL2 C8   C9  C 0 1 N N N N N N -65.663 24.035 -130.235 -2.475 0.161  0.484  C8   WL2 12 
WL2 C9   C10 C 0 1 N N N N N N -66.535 23.198 -129.319 -3.897 0.549  0.074  C9   WL2 13 
WL2 O9   O4  O 0 1 N N N N N N -67.525 24.068 -128.732 -4.679 0.799  1.243  O9   WL2 14 
WL2 H6   H1  H 0 1 N N N N N N -68.826 22.958 -131.286 -0.538 -2.447 0.008  H6   WL2 15 
WL2 H2   H2  H 0 1 N N N N N N -66.730 26.481 -132.498 0.403  1.658  -0.668 H2   WL2 16 
WL2 H101 H3  H 0 0 N N N N N N -68.865 28.684 -135.384 3.275  3.447  -0.370 H101 WL2 17 
WL2 H103 H4  H 0 0 N N N N N N -68.150 27.039 -135.468 2.062  2.681  -1.424 H103 WL2 18 
WL2 H102 H5  H 0 0 N N N N N N -69.920 27.238 -135.235 1.664  3.047  0.272  H102 WL2 19 
WL2 H1   H6  H 0 1 N N N N N N -71.963 25.683 -133.174 3.880  -0.986 1.664  H1   WL2 20 
WL2 H5   H7  H 0 1 N N N N N N -70.939 23.850 -132.210 1.797  -2.885 0.651  H5   WL2 21 
WL2 H7   H8  H 0 1 N N N N N N -66.478 22.807 -131.801 -1.678 0.762  -1.425 H7   WL2 22 
WL2 HO7  H9  H 0 1 N N N N N N -64.487 23.806 -132.481 -2.152 -2.059 -0.927 HO7  WL2 23 
WL2 H8   H10 H 0 1 N N N N N N -64.626 23.667 -130.218 -2.507 -0.739 1.099  H8   WL2 24 
WL2 H3   H11 H 0 1 N N N N N N -65.683 25.090 -129.924 -2.027 0.974  1.054  H3   WL2 25 
WL2 H92  H12 H 0 1 N N N N N N -67.031 22.404 -129.897 -3.865 1.448  -0.541 H92  WL2 26 
WL2 H91  H13 H 0 1 N N N N N N -65.919 22.745 -128.528 -4.345 -0.265 -0.496 H91  WL2 27 
WL2 HO9  H14 H 0 1 N N N N N N -68.085 23.565 -128.152 -5.594 1.050  1.058  HO9  WL2 28 
# 
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 
WL2 C10 O3   SING N N 1  
WL2 O3  C3   SING N N 2  
WL2 O4  C4   SING N N 3  
WL2 C3  C4   DOUB Y N 4  
WL2 C3  C2   SING Y N 5  
WL2 C4  C5   SING Y N 6  
WL2 O7  C7   SING N N 7  
WL2 C2  C1   DOUB Y N 8  
WL2 C5  C6   DOUB Y N 9  
WL2 C1  C6   SING Y N 10 
WL2 C1  C7   SING N N 11 
WL2 C7  C8   SING N N 12 
WL2 C8  C9   SING N N 13 
WL2 C9  O9   SING N N 14 
WL2 C6  H6   SING N N 15 
WL2 C2  H2   SING N N 16 
WL2 C10 H101 SING N N 17 
WL2 C10 H103 SING N N 18 
WL2 C10 H102 SING N N 19 
WL2 O4  H1   SING N N 20 
WL2 C5  H5   SING N N 21 
WL2 C7  H7   SING N N 22 
WL2 O7  HO7  SING N N 23 
WL2 C8  H8   SING N N 24 
WL2 C8  H3   SING N N 25 
WL2 C9  H92  SING N N 26 
WL2 C9  H91  SING N N 27 
WL2 O9  HO9  SING N N 28 
# 
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 
WL2 SMILES           ACDLabs              12.01 "Oc1ccc(cc1OC)C(O)CCO"                                                                       
WL2 InChI            InChI                1.06  "InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m0/s1" 
WL2 InChIKey         InChI                1.06  ZWZPBECHOLTFFT-QMMMGPOBSA-N                                                                  
WL2 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1O)[C@@H](O)CCO"                                                                  
WL2 SMILES           CACTVS               3.385 "COc1cc(ccc1O)[CH](O)CCO"                                                                    
WL2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)[C@H](CCO)O"                                                                   
WL2 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C(CCO)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 
WL2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol"      
WL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-1-(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WL2 "Create component" 2023-10-06 RCSB 
WL2 "Initial release"  2025-02-24 RCSB 
# 
