data_WLO
# 
_chem_comp.id                                    WLO 
_chem_comp.name                                  "(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 O5" 
_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                        228.242 
_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 
WLO C1   C1  C 0 1 Y N N N N N -74.939 25.816 -134.400 -0.411 0.106  -0.446 C1   WLO 1  
WLO C2   C2  C 0 1 Y N N N N N -75.952 26.691 -134.823 0.339  1.262  -0.340 C2   WLO 2  
WLO C3   C3  C 0 1 Y N N N N N -77.034 26.205 -135.560 1.685  1.191  -0.016 C3   WLO 3  
WLO C4   C4  C 0 1 Y N N N N N -77.094 24.826 -135.923 2.280  -0.046 0.203  C4   WLO 4  
WLO C5   C5  C 0 1 Y N N N N N -76.068 23.961 -135.463 1.523  -1.206 0.096  C5   WLO 5  
WLO C6   C6  C 0 1 Y N N N N N -75.011 24.457 -134.702 0.176  -1.126 -0.223 C6   WLO 6  
WLO C7   C7  C 0 1 N N S N N N -73.724 26.373 -133.634 -1.874 0.188  -0.799 C7   WLO 7  
WLO C8   C8  C 0 1 N N N N N N -72.391 25.677 -134.017 -2.709 0.178  0.484  C8   WLO 8  
WLO C9   C9  C 0 1 N N N N N N -72.103 25.692 -135.508 -4.184 0.387  0.133  C9   WLO 9  
WLO C10  C10 C 0 1 N N N N N N -79.267 26.936 -135.325 1.744  3.564  -0.152 C10  WLO 10 
WLO C11  C11 C 0 1 N N N N N N -76.126 21.957 -134.286 1.262  -3.569 0.182  C11  WLO 11 
WLO O3   O1  O 0 1 N N N N N N -78.005 27.082 -135.998 2.422  2.329  0.087  O3   WLO 12 
WLO O4   O2  O 0 1 N N N N N N -78.175 24.320 -136.652 3.602  -0.120 0.520  O4   WLO 13 
WLO O5   O3  O 0 1 N N N N N N -76.260 22.613 -135.557 2.101  -2.419 0.309  O5   WLO 14 
WLO O7   O4  O 0 1 N N N N N N -73.892 26.163 -132.237 -2.232 -0.933 -1.609 O7   WLO 15 
WLO O9   O5  O 0 1 N N N N N N -72.740 26.850 -136.073 -4.964 0.377  1.331  O9   WLO 16 
WLO H2   H1  H 0 1 N N N N N N -75.894 27.741 -134.578 -0.125 2.223  -0.510 H2   WLO 17 
WLO H6   H2  H 0 1 N N N N N N -74.244 23.786 -134.345 -0.413 -2.027 -0.306 H6   WLO 18 
WLO H7   H3  H 0 1 N N N N N N -73.633 27.448 -133.851 -2.064 1.110  -1.349 H7   WLO 19 
WLO H1   H4  H 0 1 N N N N N N -72.437 24.630 -133.682 -2.588 -0.780 0.989  H1   WLO 20 
WLO H8   H5  H 0 1 N N N N N N -71.569 26.192 -133.499 -2.375 0.980  1.141  H8   WLO 21 
WLO H91  H6  H 0 1 N N N N N N -72.504 24.780 -135.975 -4.305 1.345  -0.372 H91  WLO 22 
WLO H92  H7  H 0 1 N N N N N N -71.017 25.743 -135.678 -4.518 -0.416 -0.525 H92  WLO 23 
WLO H103 H8  H 0 0 N N N N N N -79.985 27.666 -135.728 2.445  4.391  -0.038 H103 WLO 24 
WLO H102 H9  H 0 0 N N N N N N -79.652 25.918 -135.484 1.340  3.567  -1.164 H102 WLO 25 
WLO H101 H10 H 0 0 N N N N N N -79.131 27.112 -134.248 0.930  3.676  0.564  H101 WLO 26 
WLO H113 H11 H 0 0 N N N N N N -76.289 20.876 -134.412 1.847  -4.468 0.376  H113 WLO 27 
WLO H112 H12 H 0 0 N N N N N N -75.116 22.132 -133.888 0.445  -3.504 0.900  H112 WLO 28 
WLO H111 H13 H 0 0 N N N N N N -76.871 22.361 -133.585 0.855  -3.612 -0.828 H111 WLO 29 
WLO H3   H14 H 0 1 N N N N N N -78.049 23.391 -136.803 3.780  -0.088 1.470  H3   WLO 30 
WLO HO7  H15 H 0 1 N N N N N N -73.139 26.509 -131.772 -2.089 -1.789 -1.183 HO7  WLO 31 
WLO HO9  H16 H 0 1 N N N N N N -72.573 26.880 -137.008 -5.911 0.504  1.184  HO9  WLO 32 
# 
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 
WLO O4  C4   SING N N 1  
WLO O9  C9   SING N N 2  
WLO O3  C3   SING N N 3  
WLO O3  C10  SING N N 4  
WLO C4  C3   DOUB Y N 5  
WLO C4  C5   SING Y N 6  
WLO C3  C2   SING Y N 7  
WLO O5  C5   SING N N 8  
WLO O5  C11  SING N N 9  
WLO C9  C8   SING N N 10 
WLO C5  C6   DOUB Y N 11 
WLO C2  C1   DOUB Y N 12 
WLO C6  C1   SING Y N 13 
WLO C1  C7   SING N N 14 
WLO C8  C7   SING N N 15 
WLO C7  O7   SING N N 16 
WLO C2  H2   SING N N 17 
WLO C6  H6   SING N N 18 
WLO C7  H7   SING N N 19 
WLO C8  H1   SING N N 20 
WLO C8  H8   SING N N 21 
WLO C9  H91  SING N N 22 
WLO C9  H92  SING N N 23 
WLO C10 H103 SING N N 24 
WLO C10 H102 SING N N 25 
WLO C10 H101 SING N N 26 
WLO C11 H113 SING N N 27 
WLO C11 H112 SING N N 28 
WLO C11 H111 SING N N 29 
WLO O4  H3   SING N N 30 
WLO O7  HO7  SING N N 31 
WLO O9  HO9  SING N N 32 
# 
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 
WLO SMILES           ACDLabs              12.01 "COc1cc(cc(OC)c1O)C(O)CCO"                                                                        
WLO InChI            InChI                1.06  "InChI=1S/C11H16O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,12-14H,3-4H2,1-2H3/t8-/m0/s1" 
WLO InChIKey         InChI                1.06  VQYYQUAHCMYHFL-QMMMGPOBSA-N                                                                       
WLO SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1O)[C@@H](O)CCO"                                                                   
WLO SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1O)[CH](O)CCO"                                                                     
WLO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)OC)[C@H](CCO)O"                                                                    
WLO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)OC)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 
WLO "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol"      
WLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-1-(3,5-dimethoxy-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 
WLO "Create component" 2023-10-06 RCSB 
WLO "Initial release"  2025-02-24 RCSB 
# 
