data_EZE
# 
_chem_comp.id                                    EZE 
_chem_comp.name                                  trans-oxyresveratrol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-10 
_chem_comp.pdbx_modified_date                    2018-09-07 
_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                        244.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EZE 
_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        6GIC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
EZE C4  C1  C 0 1 Y N N -4.025 -1.725 -1.095 -2.394 1.286  0.011  C4  EZE 1  
EZE C5  C2  C 0 1 Y N N -3.807 -1.349 -2.427 -1.946 -0.038 0.001  C5  EZE 2  
EZE C6  C3  C 0 1 N N N -3.675 -2.355 -3.496 -0.503 -0.329 -0.006 C6  EZE 3  
EZE C7  C4  C 0 1 N N N -3.682 -3.655 -3.298 0.386  0.678  -0.002 C7  EZE 4  
EZE C8  C5  C 0 1 Y N N -3.601 -4.704 -4.305 1.830  0.385  -0.009 C8  EZE 5  
EZE C10 C6  C 0 1 Y N N -3.757 -7.042 -4.913 4.113  1.151  -0.013 C10 EZE 6  
EZE C13 C7  C 0 1 Y N N -3.654 -5.372 -6.623 3.636  -1.207 -0.037 C13 EZE 7  
EZE C15 C8  C 0 1 Y N N -3.540 -4.376 -5.663 2.277  -0.938 -0.025 C15 EZE 8  
EZE O1  O1  O 0 1 N N N -4.183 1.540  0.554  -5.997 0.787  0.017  O1  EZE 9  
EZE C2  C9  C 0 1 Y N N -4.048 0.570  -0.401 -4.666 0.514  0.009  C2  EZE 10 
EZE C3  C10 C 0 1 Y N N -4.141 -0.780 -0.093 -3.745 1.555  0.018  C3  EZE 11 
EZE C9  C11 C 0 1 Y N N -3.697 -6.051 -3.942 2.757  1.431  -0.006 C9  EZE 12 
EZE O11 O2  O 0 1 N N N -3.736 -8.367 -4.588 5.015  2.167  -0.009 O11 EZE 13 
EZE C12 C12 C 0 1 Y N N -3.756 -6.706 -6.260 4.552  -0.165 -0.022 C12 EZE 14 
EZE O14 O3  O 0 1 N N N -3.792 -5.047 -7.935 4.072  -2.494 -0.046 O14 EZE 15 
EZE C16 C13 C 0 1 Y N N -3.692 0.024  -2.713 -2.877 -1.087 -0.002 C16 EZE 16 
EZE O17 O4  O 0 1 N N N -3.391 0.471  -3.966 -2.450 -2.376 -0.011 O17 EZE 17 
EZE C18 C14 C 0 1 Y N N -3.818 0.972  -1.709 -4.232 -0.804 0.005  C18 EZE 18 
EZE H21 H1  H 0 1 N N N -4.104 -2.773 -0.846 -1.682 2.098  0.018  H21 EZE 19 
EZE H22 H2  H 0 1 N N N -3.565 -2.001 -4.510 -0.159 -1.353 -0.013 H22 EZE 20 
EZE H23 H3  H 0 1 N N N -3.756 -3.982 -2.271 0.042  1.701  0.005  H23 EZE 21 
EZE H28 H4  H 0 1 N N N -3.404 -3.348 -5.965 1.565  -1.750 -0.027 H28 EZE 22 
EZE H19 H5  H 0 1 N N N -4.335 1.134  1.399  -6.385 0.876  -0.865 H19 EZE 23 
EZE H20 H6  H 0 1 N N N -4.304 -1.092 0.928  -4.091 2.578  0.030  H20 EZE 24 
EZE H24 H7  H 0 1 N N N -3.725 -6.323 -2.897 2.416  2.456  0.001  H24 EZE 25 
EZE H25 H8  H 0 1 N N N -3.739 -8.462 -3.643 5.279  2.456  0.876  H25 EZE 26 
EZE H26 H9  H 0 1 N N N -3.834 -7.474 -7.015 5.611  -0.379 -0.032 H26 EZE 27 
EZE H27 H10 H 0 1 N N N -3.700 -4.107 -8.040 4.193  -2.875 0.834  H27 EZE 28 
EZE H29 H11 H 0 1 N N N -3.357 1.420  -3.964 -2.323 -2.755 0.870  H29 EZE 29 
EZE H30 H12 H 0 1 N N N -3.737 2.023  -1.945 -4.951 -1.609 0.003  H30 EZE 30 
# 
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 
EZE O14 C13 SING N N 1  
EZE C13 C12 DOUB Y N 2  
EZE C13 C15 SING Y N 3  
EZE C12 C10 SING Y N 4  
EZE C15 C8  DOUB Y N 5  
EZE C10 O11 SING N N 6  
EZE C10 C9  DOUB Y N 7  
EZE C8  C9  SING Y N 8  
EZE C8  C7  SING N N 9  
EZE O17 C16 SING N N 10 
EZE C6  C7  DOUB N E 11 
EZE C6  C5  SING N N 12 
EZE C16 C5  DOUB Y N 13 
EZE C16 C18 SING Y N 14 
EZE C5  C4  SING Y N 15 
EZE C18 C2  DOUB Y N 16 
EZE C4  C3  DOUB Y N 17 
EZE C2  C3  SING Y N 18 
EZE C2  O1  SING N N 19 
EZE C4  H21 SING N N 20 
EZE C6  H22 SING N N 21 
EZE C7  H23 SING N N 22 
EZE C15 H28 SING N N 23 
EZE O1  H19 SING N N 24 
EZE C3  H20 SING N N 25 
EZE C9  H24 SING N N 26 
EZE O11 H25 SING N N 27 
EZE C12 H26 SING N N 28 
EZE O14 H27 SING N N 29 
EZE O17 H29 SING N N 30 
EZE C18 H30 SING N N 31 
# 
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 
EZE InChI            InChI                1.03  "InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+" 
EZE InChIKey         InChI                1.03  PDHAOJSHSJQANO-OWOJBTEDSA-N                                                              
EZE SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1"                                                      
EZE SMILES           CACTVS               3.385 "Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1"                                                        
EZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)O)/C=C/c2cc(cc(c2)O)O"                                                      
EZE SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)O)C=Cc2cc(cc(c2)O)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 
EZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-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 
EZE "Create component" 2018-05-10 EBI  
EZE "Initial release"  2018-09-12 RCSB 
# 
