data_KDH
# 
_chem_comp.id                                    KDH 
_chem_comp.name                                  "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(-)-Epigallocatechin-3-gallate; EGCG" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-13 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        458.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KDH 
_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        3KDH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
KDH O1   O1   O 0 1 N N N 9.729  8.020  -10.452 1.154  3.389  -2.301 O1   KDH 1  
KDH C3   C3   C 0 1 Y N N 8.999  8.949  -9.774  0.308  3.424  -1.236 C3   KDH 2  
KDH C6   C6   C 0 1 Y N N 7.912  9.610  -10.446 0.173  4.590  -0.493 C6   KDH 3  
KDH O7   O7   O 0 1 N N N 7.629  9.295  -11.747 0.887  5.700  -0.827 O7   KDH 4  
KDH C9   C9   C 0 1 Y N N 7.112  10.605 -9.764  -0.693 4.621  0.594  C9   KDH 5  
KDH O10  O10  O 0 1 N N N 6.091  11.210 -10.436 -0.829 5.760  1.324  O10  KDH 6  
KDH C12  C12  C 0 1 Y N N 7.407  10.940 -8.390  -1.419 3.488  0.931  C12  KDH 7  
KDH C14  C14  C 0 1 Y N N 8.491  10.269 -7.706  -1.282 2.330  0.189  C14  KDH 8  
KDH C15  C15  C 0 1 N N R 8.719  10.612 -6.366  -2.072 1.102  0.560  C15  KDH 9  
KDH C20  C20  C 0 1 Y N N 9.945  9.810  -4.326  -2.932 -0.871 -0.473 C20  KDH 10 
KDH C21  C21  C 0 1 Y N N 10.313 8.717  -3.459  -3.603 -1.443 -1.549 C21  KDH 11 
KDH C24  C24  C 0 1 Y N N 11.025 8.988  -2.241  -4.135 -2.717 -1.442 C24  KDH 12 
KDH C26  C26  C 0 1 Y N N 11.317 10.337 -1.839  -3.997 -3.427 -0.259 C26  KDH 13 
KDH C29  C29  C 0 1 Y N N 10.914 11.440 -2.687  -3.330 -2.858 0.813  C29  KDH 14 
KDH C31  C31  C 0 1 Y N N 10.167 11.192 -3.898  -2.799 -1.578 0.709  C31  KDH 15 
KDH C33  C33  C 0 1 N N R 9.439  11.981 -6.199  -1.222 0.191  1.455  C33  KDH 16 
KDH C36  C36  C 0 1 N N N 10.685 12.527 -8.165  1.043  -0.559 1.409  C36  KDH 17 
KDH C38  C38  C 0 1 Y N N 11.728 12.110 -8.989  2.246  -1.059 0.717  C38  KDH 18 
KDH C39  C39  C 0 1 Y N N 12.201 12.995 -10.038 3.409  -1.331 1.443  C39  KDH 19 
KDH C41  C41  C 0 1 Y N N 12.327 10.812 -8.797  2.223  -1.268 -0.664 C41  KDH 20 
KDH C01  C01  C 0 1 N N N 9.629  12.273 -4.676  -2.089 -0.988 1.901  C01  KDH 21 
KDH O01  O01  O 0 1 N N N 9.389  9.543  -5.573  -2.417 0.378  -0.622 O01  KDH 22 
KDH O02  O02  O 0 1 N N N 11.431 7.951  -1.450  -4.790 -3.271 -2.496 O02  KDH 23 
KDH O03  O03  O 0 1 N N N 11.242 12.715 -2.336  -3.196 -3.554 1.973  O03  KDH 24 
KDH C4   C4   C 0 1 Y N N 9.299  9.278  -8.401  -0.425 2.298  -0.895 C4   KDH 25 
KDH O35  O35  O 0 1 N N N 10.710 12.011 -6.896  -0.077 -0.298 0.708  O35  KDH 26 
KDH O37  O37  O 0 1 N N N 9.822  13.307 -8.588  1.063  -0.384 2.611  O37  KDH 27 
KDH C43  C43  C 0 1 Y N N 13.389 10.379 -9.669  3.351  -1.737 -1.310 C43  KDH 28 
KDH O44  O44  O 0 1 N N N 13.974 9.149  -9.527  3.330  -1.939 -2.655 O44  KDH 29 
KDH C46  C46  C 0 1 Y N N 13.856 11.252 -10.719 4.511  -2.001 -0.586 C46  KDH 30 
KDH O47  O47  O 0 1 N N N 14.857 10.843 -11.549 5.619  -2.462 -1.223 O47  KDH 31 
KDH C49  C49  C 0 1 Y N N 13.270 12.566 -10.903 4.535  -1.800 0.792  C49  KDH 32 
KDH O50  O50  O 0 1 N N N 13.752 13.369 -11.898 5.667  -2.064 1.498  O50  KDH 33 
KDH HO1  HO1  H 0 1 N N N 9.899  8.332  -11.333 2.055  3.117  -2.078 HO1  KDH 34 
KDH H21  H21  H 0 1 N N N 10.055 7.702  -3.724  -3.711 -0.890 -2.470 H21  KDH 35 
KDH H33  H33  H 0 1 N N N 8.814  12.766 -6.650  -0.882 0.748  2.328  H33  KDH 36 
KDH H4   H4   H 0 1 N N N 10.118 8.792  -7.892  -0.324 1.392  -1.475 H4   KDH 37 
KDH HO7  HO7  H 0 1 N N N 7.563  10.092 -12.259 0.437  6.282  -1.454 HO7  KDH 38 
KDH H01  H01  H 0 1 N N N 8.640  12.518 -4.261  -2.826 -0.643 2.627  H01  KDH 39 
KDH H01A H01A H 0 0 N N N 10.364 13.089 -4.612  -1.458 -1.749 2.361  H01A KDH 40 
KDH HO03 HO03 H 0 0 N N N 11.318 12.774 -1.391  -2.396 -4.096 2.016  HO03 KDH 41 
KDH HO10 HO10 H 0 0 N N N 5.361  11.351 -9.844  -1.525 6.351  1.005  HO10 KDH 42 
KDH H12  H12  H 0 1 N N N 6.821  11.688 -7.876  -2.092 3.511  1.776  H12  KDH 43 
KDH H15  H15  H 0 1 N N N 7.711  10.722 -5.941  -2.979 1.395  1.089  H15  KDH 44 
KDH H26  H26  H 0 1 N N N 11.834 10.527 -0.910  -4.410 -4.422 -0.174 H26  KDH 45 
KDH H39  H39  H 0 1 N N N 11.754 13.969 -10.169 3.429  -1.174 2.511  H39  KDH 46 
KDH H41  H41  H 0 1 N N N 11.981 10.167 -8.003  1.324  -1.063 -1.227 H41  KDH 47 
KDH HO02 HO02 H 0 0 N N N 11.525 7.167  -1.978  -4.220 -3.773 -3.095 HO02 KDH 48 
KDH HO44 HO44 H 0 0 N N N 14.109 8.761  -10.384 3.595  -1.167 -3.173 HO44 KDH 49 
KDH HO47 HO47 H 0 0 N N N 14.518 10.748 -12.431 6.210  -1.765 -1.537 HO47 KDH 50 
KDH HO50 HO50 H 0 0 N N N 13.864 14.252 -11.567 5.721  -2.971 1.828  HO50 KDH 51 
# 
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 
KDH O1  C3   SING N N 1  
KDH O1  HO1  SING N N 2  
KDH C3  C6   DOUB Y N 3  
KDH C3  C4   SING Y N 4  
KDH C6  O7   SING N N 5  
KDH C6  C9   SING Y N 6  
KDH O7  HO7  SING N N 7  
KDH C9  O10  SING N N 8  
KDH C9  C12  DOUB Y N 9  
KDH O10 HO10 SING N N 10 
KDH C12 C14  SING Y N 11 
KDH C12 H12  SING N N 12 
KDH C14 C15  SING N N 13 
KDH C14 C4   DOUB Y N 14 
KDH C15 C33  SING N N 15 
KDH C15 O01  SING N N 16 
KDH C15 H15  SING N N 17 
KDH C20 C21  DOUB Y N 18 
KDH C20 C31  SING Y N 19 
KDH C20 O01  SING N N 20 
KDH C21 C24  SING Y N 21 
KDH C21 H21  SING N N 22 
KDH C24 C26  DOUB Y N 23 
KDH C24 O02  SING N N 24 
KDH C26 C29  SING Y N 25 
KDH C26 H26  SING N N 26 
KDH C29 C31  DOUB Y N 27 
KDH C29 O03  SING N N 28 
KDH C31 C01  SING N N 29 
KDH C33 C01  SING N N 30 
KDH C33 O35  SING N N 31 
KDH C33 H33  SING N N 32 
KDH C36 C38  SING N N 33 
KDH C36 O35  SING N N 34 
KDH C36 O37  DOUB N N 35 
KDH C38 C39  DOUB Y N 36 
KDH C38 C41  SING Y N 37 
KDH C39 C49  SING Y N 38 
KDH C39 H39  SING N N 39 
KDH C41 C43  DOUB Y N 40 
KDH C41 H41  SING N N 41 
KDH C01 H01  SING N N 42 
KDH C01 H01A SING N N 43 
KDH O02 HO02 SING N N 44 
KDH O03 HO03 SING N N 45 
KDH C4  H4   SING N N 46 
KDH C43 O44  SING N N 47 
KDH C43 C46  SING Y N 48 
KDH O44 HO44 SING N N 49 
KDH C46 O47  SING N N 50 
KDH C46 C49  DOUB Y N 51 
KDH O47 HO47 SING N N 52 
KDH C49 O50  SING N N 53 
KDH O50 HO50 SING N N 54 
# 
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 
KDH SMILES           ACDLabs              10.04 "O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4"                                                                                                 
KDH SMILES_CANONICAL CACTVS               3.341 "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4"                                                                                      
KDH SMILES           CACTVS               3.341 "Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4"                                                                                         
KDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O"                                                                                     
KDH SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O"                                                                                               
KDH InChI            InChI                1.03  "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" 
KDH InChIKey         InChI                1.03  WMBWREPUVVBILR-WIYYLYMNSA-N                                                                                                                                    
# 
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 
KDH "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" 
KDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate"               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KDH "Create component"  2009-01-13 RCSB 
KDH "Modify descriptor" 2011-06-04 RCSB 
KDH "Modify synonyms"   2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 KDH "(-)-Epigallocatechin-3-gallate" ? ? 
2 KDH EGCG                             ? ? 
# 
