data_WL8
# 
_chem_comp.id                                    WL8 
_chem_comp.name                                  "(1R)-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 
WL8 C2   C1  C 0 1 Y N N N N N -63.806 33.367 -96.720  0.732  -0.688 -0.356 C2   WL8 1  
WL8 C4   C2  C 0 1 Y N N N N N -64.291 33.093 -94.277  2.402  0.890  0.350  C4   WL8 2  
WL8 C5   C3  C 0 1 Y N N N N N -63.022 33.618 -94.025  1.452  1.898  0.332  C5   WL8 3  
WL8 C6   C4  C 0 1 Y N N N N N -62.177 34.003 -95.087  0.148  1.612  -0.029 C6   WL8 4  
WL8 C3   C5  C 0 1 Y N N N N N -64.681 32.986 -95.682  2.041  -0.409 0.004  C3   WL8 5  
WL8 O3   O1  O 0 1 N N N N N N -65.866 32.373 -96.086  2.970  -1.402 0.021  O3   WL8 6  
WL8 C10  C6  C 0 1 N N N N N N -67.053 32.574 -95.298  2.527  -2.711 -0.345 C10  WL8 7  
WL8 O4   O2  O 0 1 N N N N N N -65.093 32.497 -93.229  3.685  1.169  0.703  O4   WL8 8  
WL8 C1   C7  C 0 1 Y N N N N N -62.535 33.905 -96.450  -0.211 0.322  -0.372 C1   WL8 9  
WL8 C7   C8  C 0 1 N N R N N N -61.481 34.467 -97.496  -1.633 0.017  -0.764 C7   WL8 10 
WL8 O7   O3  O 0 1 N N N N N N -61.314 35.871 -97.283  -2.142 1.078  -1.575 O7   WL8 11 
WL8 C8   C9  C 0 1 N N N N N N -61.628 34.349 -99.075  -2.492 -0.120 0.495  C8   WL8 12 
WL8 C9   C10 C 0 1 N N N N N N -62.789 35.091 -99.733  -3.906 -0.552 0.104  C9   WL8 13 
WL8 O9   O4  O 0 1 N N N N N N -63.640 35.709 -98.761  -4.708 -0.680 1.280  O9   WL8 14 
WL8 H2   H1  H 0 1 N N N N N N -64.119 33.243 -97.746  0.450  -1.694 -0.628 H2   WL8 15 
WL8 H5   H2  H 0 1 N N N N N N -62.684 33.731 -93.006  1.729  2.907  0.600  H5   WL8 16 
WL8 H6   H3  H 0 1 N N N N N N -61.200 34.395 -94.844  -0.592 2.399  -0.042 H6   WL8 17 
WL8 H103 H4  H 0 0 N N N N N N -67.892 32.026 -95.751  2.138  -2.691 -1.363 H103 WL8 18 
WL8 H102 H5  H 0 0 N N N N N N -66.882 32.203 -94.277  3.365  -3.406 -0.290 H102 WL8 19 
WL8 H101 H6  H 0 0 N N N N N N -67.293 33.647 -95.263  1.742  -3.033 0.339  H101 WL8 20 
WL8 H1   H7  H 0 1 N N N N N N -64.689 32.666 -92.386  3.860  1.080  1.650  H1   WL8 21 
WL8 H7   H8  H 0 1 N N N N N N -60.527 33.979 -97.249  -1.663 -0.916 -1.327 H7   WL8 22 
WL8 HO7  H9  H 0 1 N N N N N N -61.217 36.041 -96.353  -2.146 1.940  -1.137 HO7  WL8 23 
WL8 H3   H10 H 0 1 N N N N N N -61.740 33.282 -99.316  -2.053 -0.868 1.155  H3   WL8 24 
WL8 H8   H11 H 0 1 N N N N N N -60.698 34.730 -99.522  -2.535 0.839  1.011  H8   WL8 25 
WL8 H92  H12 H 0 1 N N N N N N -62.384 35.868 -100.398 -4.345 0.196  -0.556 H92  WL8 26 
WL8 H91  H13 H 0 1 N N N N N N -63.381 34.376 -100.322 -3.863 -1.511 -0.412 H91  WL8 27 
WL8 HO9  H14 H 0 1 N N N N N N -64.350 36.161 -99.202  -5.620 -0.952 1.107  HO9  WL8 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 
WL8 C9  C8   SING N N 1  
WL8 C9  O9   SING N N 2  
WL8 C8  C7   SING N N 3  
WL8 C7  O7   SING N N 4  
WL8 C7  C1   SING N N 5  
WL8 C2  C1   DOUB Y N 6  
WL8 C2  C3   SING Y N 7  
WL8 C1  C6   SING Y N 8  
WL8 O3  C3   SING N N 9  
WL8 O3  C10  SING N N 10 
WL8 C3  C4   DOUB Y N 11 
WL8 C6  C5   DOUB Y N 12 
WL8 C4  C5   SING Y N 13 
WL8 C4  O4   SING N N 14 
WL8 C2  H2   SING N N 15 
WL8 C5  H5   SING N N 16 
WL8 C6  H6   SING N N 17 
WL8 C10 H103 SING N N 18 
WL8 C10 H102 SING N N 19 
WL8 C10 H101 SING N N 20 
WL8 O4  H1   SING N N 21 
WL8 C7  H7   SING N N 22 
WL8 O7  HO7  SING N N 23 
WL8 C8  H3   SING N N 24 
WL8 C8  H8   SING N N 25 
WL8 C9  H92  SING N N 26 
WL8 C9  H91  SING N N 27 
WL8 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 
WL8 SMILES           ACDLabs              12.01 "Oc1ccc(cc1OC)C(O)CCO"                                                                       
WL8 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-/m1/s1" 
WL8 InChIKey         InChI                1.06  ZWZPBECHOLTFFT-MRVPVSSYSA-N                                                                  
WL8 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1O)[C@H](O)CCO"                                                                   
WL8 SMILES           CACTVS               3.385 "COc1cc(ccc1O)[CH](O)CCO"                                                                    
WL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)[C@@H](CCO)O"                                                                  
WL8 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 
WL8 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol"      
WL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R})-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 
WL8 "Create component" 2023-10-06 RCSB 
WL8 "Initial release"  2025-02-24 RCSB 
# 
