data_W4F
# 
_chem_comp.id                                    W4F 
_chem_comp.name                                  "2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Erianin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-20 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        318.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W4F 
_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        8WD0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
W4F C4  C1  C 0 1 Y N N N N N 64.457 43.833 17.603 -3.057 1.285  -0.360 C4  W4F 1  
W4F C5  C2  C 0 1 Y N N N N N 65.556 44.455 18.024 -2.389 0.077  -0.431 C5  W4F 2  
W4F C6  C3  C 0 1 Y N N N N N 65.548 45.807 18.002 -3.086 -1.111 -0.315 C6  W4F 3  
W4F C7  C4  C 0 1 N N N N N N 66.669 43.703 18.457 -0.896 0.055  -0.634 C7  W4F 4  
W4F C8  C5  C 0 1 N N N N N N 66.621 42.298 18.507 -0.195 0.072  0.726  C8  W4F 5  
W4F C10 C6  C 0 1 N N N N N N 62.175 47.715 16.494 -7.104 1.430  0.188  C10 W4F 6  
W4F C13 C7  C 0 1 Y N N N N N 66.384 39.916 15.181 4.043  0.010  0.138  C13 W4F 7  
W4F C15 C8  C 0 1 Y N N N N N 66.533 42.038 16.092 1.964  -1.158 0.437  C15 W4F 8  
W4F C17 C9  C 0 1 N N N N N N 65.218 38.443 14.136 5.856  -0.026 -1.403 C17 W4F 9  
W4F C1  C10 C 0 1 Y N N N N N 64.502 46.501 17.590 -4.459 -1.093 -0.128 C1  W4F 10 
W4F C11 C11 C 0 1 Y N N N N N 66.512 40.227 17.472 1.995  1.238  0.407  C11 W4F 11 
W4F C12 C12 C 0 1 Y N N N N N 66.413 39.416 16.415 3.369  1.222  0.219  C12 W4F 12 
W4F C14 C13 C 0 1 Y N N N N N 66.444 41.223 15.031 3.337  -1.182 0.244  C14 W4F 13 
W4F C16 C14 C 0 1 N N N N N N 65.473 41.437 13.018 3.202  -3.557 0.276  C16 W4F 14 
W4F C18 C15 C 0 1 N N N N N N 66.798 37.539 17.721 3.298  3.599  0.210  C18 W4F 15 
W4F C2  C16 C 0 1 Y N N N N N 63.377 45.866 17.149 -5.133 0.123  -0.058 C2  W4F 16 
W4F C3  C17 C 0 1 Y N N N N N 63.390 44.524 17.165 -4.426 1.310  -0.169 C3  W4F 17 
W4F C9  C18 C 0 1 Y N N N N N 66.561 41.545 17.331 1.298  0.050  0.523  C9  W4F 18 
W4F O1  O1  O 0 1 N N N N N N 62.273 46.422 16.727 -6.480 0.146  0.125  O1  W4F 19 
W4F O2  O2  O 0 1 N N N N N N 64.609 47.768 17.625 -5.148 -2.260 -0.020 O2  W4F 20 
W4F O3  O3  O 0 1 N N N N N N 66.440 41.750 13.813 3.991  -2.372 0.159  O3  W4F 21 
W4F O4  O4  O 0 1 N N N N N N 66.312 39.143 14.164 5.391  -0.010 -0.052 O4  W4F 22 
W4F O5  O5  O 0 1 N N N N N N 66.334 38.069 16.558 4.056  2.391  0.116  O5  W4F 23 
W4F H2  H1  H 0 1 N N N N N N 64.422 42.754 17.613 -2.509 2.210  -0.451 H2  W4F 24 
W4F H3  H2  H 0 1 N N N N N N 66.428 46.338 18.333 -2.562 -2.053 -0.371 H3  W4F 25 
W4F H5  H3  H 0 1 N N N N N N 67.502 43.963 17.787 -0.616 -0.849 -1.175 H5  W4F 26 
W4F H4  H4  H 0 1 N N N N N N 66.899 44.044 19.477 -0.594 0.930  -1.209 H4  W4F 27 
W4F H7  H5  H 0 1 N N N N N N 67.524 41.971 19.044 -0.475 0.976  1.267  H7  W4F 28 
W4F H6  H6  H 0 1 N N N N N N 65.729 42.035 19.095 -0.496 -0.803 1.301  H6  W4F 29 
W4F H8  H7  H 0 1 N N N N N N 61.157 47.950 16.149 -6.686 1.997  1.020  H8  W4F 30 
W4F H9  H8  H 0 1 N N N N N N 62.385 48.271 17.419 -6.925 1.967  -0.744 H9  W4F 31 
W4F H10 H9  H 0 1 N N N N N N 62.901 48.004 15.719 -8.177 1.306  0.336  H10 W4F 32 
W4F H13 H10 H 0 1 N N N N N N 66.583 43.106 15.942 1.414  -2.084 0.520  H13 W4F 33 
W4F H17 H11 H 0 1 N N N N N N 65.215 37.801 13.242 5.500  0.865  -1.921 H17 W4F 34 
W4F H18 H12 H 0 1 N N N N N N 65.161 37.816 15.038 6.945  -0.041 -1.413 H18 W4F 35 
W4F H19 H13 H 0 1 N N N N N N 64.351 39.119 14.104 5.476  -0.915 -1.908 H19 W4F 36 
W4F H12 H14 H 0 1 N N N N N N 66.553 39.800 18.463 1.470  2.180  0.470  H12 W4F 37 
W4F H14 H15 H 0 1 N N N N N N 65.610 41.949 12.054 3.845  -4.432 0.191  H14 W4F 38 
W4F H16 H16 H 0 1 N N N N N N 65.468 40.349 12.857 2.702  -3.566 1.245  H16 W4F 39 
W4F H15 H17 H 0 1 N N N N N N 64.517 41.746 13.465 2.455  -3.576 -0.517 H15 W4F 40 
W4F H20 H18 H 0 1 N N N N N N 66.673 36.446 17.702 3.965  4.456  0.112  H20 W4F 41 
W4F H22 H19 H 0 1 N N N N N N 67.864 37.785 17.836 2.555  3.625  -0.587 H22 W4F 42 
W4F H21 H20 H 0 1 N N N N N N 66.232 37.958 18.566 2.796  3.639  1.176  H21 W4F 43 
W4F H1  H21 H 0 1 N N N N N N 62.521 43.985 16.817 -4.946 2.255  -0.114 H1  W4F 44 
W4F H11 H22 H 0 1 N N N N N N 65.465 48.005 17.962 -5.463 -2.611 -0.864 H11 W4F 45 
# 
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 
W4F C1  C2  DOUB Y N 1  
W4F C1  C6  SING Y N 2  
W4F C1  O2  SING N N 3  
W4F C2  C3  SING Y N 4  
W4F C2  O1  SING N N 5  
W4F C3  C4  DOUB Y N 6  
W4F C4  C5  SING Y N 7  
W4F C5  C6  DOUB Y N 8  
W4F C5  C7  SING N N 9  
W4F C7  C8  SING N N 10 
W4F C8  C9  SING N N 11 
W4F C9  C11 DOUB Y N 12 
W4F C9  C15 SING Y N 13 
W4F O1  C10 SING N N 14 
W4F C11 C12 SING Y N 15 
W4F C12 C13 DOUB Y N 16 
W4F C12 O5  SING N N 17 
W4F C13 C14 SING Y N 18 
W4F C13 O4  SING N N 19 
W4F C14 C15 DOUB Y N 20 
W4F C14 O3  SING N N 21 
W4F O3  C16 SING N N 22 
W4F O4  C17 SING N N 23 
W4F O5  C18 SING N N 24 
W4F C4  H2  SING N N 25 
W4F C6  H3  SING N N 26 
W4F C7  H5  SING N N 27 
W4F C7  H4  SING N N 28 
W4F C8  H7  SING N N 29 
W4F C8  H6  SING N N 30 
W4F C10 H8  SING N N 31 
W4F C10 H9  SING N N 32 
W4F C10 H10 SING N N 33 
W4F C15 H13 SING N N 34 
W4F C17 H17 SING N N 35 
W4F C17 H18 SING N N 36 
W4F C17 H19 SING N N 37 
W4F C11 H12 SING N N 38 
W4F C16 H14 SING N N 39 
W4F C16 H16 SING N N 40 
W4F C16 H15 SING N N 41 
W4F C18 H20 SING N N 42 
W4F C18 H22 SING N N 43 
W4F C18 H21 SING N N 44 
W4F C3  H1  SING N N 45 
W4F O2  H11 SING N N 46 
# 
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 
W4F InChI            InChI                1.06  "InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3" 
W4F InChIKey         InChI                1.06  UXDFUVFNIAJEGM-UHFFFAOYSA-N                                                                                  
W4F SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O"                                                                        
W4F SMILES           CACTVS               3.385 "COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O"                                                                        
W4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC"                                                                        
W4F SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           W4F 
_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-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W4F "Create component" 2023-09-20 PDBJ 
W4F "Initial release"  2024-07-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      W4F 
_pdbx_chem_comp_synonyms.name         Erianin 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
