data_EGT
# 
_chem_comp.id                                    EGT 
_chem_comp.name                                  2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         EPIGALLOCATECHIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        306.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EGT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JNQ 
_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 
EGT O1   O1   O 0 1 N N N 21.996 4.537  20.088 -0.650 -0.729 -0.087 O1   EGT 1  
EGT C2   C2   C 0 1 N N R 21.280 4.458  21.310 0.075  0.469  -0.330 C2   EGT 2  
EGT C3   C3   C 0 1 N N R 20.018 5.347  21.075 -0.304 1.505  0.736  C3   EGT 3  
EGT C4   C4   C 0 1 N N N 19.168 4.575  20.011 -1.744 1.946  0.450  C4   EGT 4  
EGT C5   C5   C 0 1 Y N N 20.006 4.518  18.739 -2.567 0.725  0.113  C5   EGT 5  
EGT C6   C6   C 0 1 Y N N 19.428 4.522  17.466 -3.950 0.865  0.064  C6   EGT 6  
EGT C7   C7   C 0 1 Y N N 20.228 4.718  16.339 -4.754 -0.218 -0.250 C7   EGT 7  
EGT C8   C8   C 0 1 Y N N 21.597 4.898  16.478 -4.172 -1.448 -0.518 C8   EGT 8  
EGT C9   C9   C 0 1 Y N N 22.193 4.865  17.734 -2.797 -1.588 -0.465 C9   EGT 9  
EGT C10  C10  C 0 1 Y N N 21.415 4.666  18.858 -1.983 -0.500 -0.143 C10  EGT 10 
EGT C11  C11  C 0 1 Y N N 20.977 2.953  21.433 1.554  0.186  -0.261 C11  EGT 11 
EGT C12  C12  C 0 1 Y N N 20.241 2.468  22.517 2.425  0.861  -1.097 C12  EGT 12 
EGT C13  C13  C 0 1 Y N N 19.869 1.121  22.568 3.786  0.603  -1.037 C13  EGT 13 
EGT C14  C14  C 0 1 Y N N 20.235 0.249  21.554 4.274  -0.334 -0.135 C14  EGT 14 
EGT C15  C15  C 0 1 Y N N 20.980 0.725  20.494 3.396  -1.010 0.704  C15  EGT 15 
EGT C16  C16  C 0 1 Y N N 21.336 2.063  20.447 2.037  -0.743 0.641  C16  EGT 16 
EGT O17  O17  O 0 1 N N N 19.284 5.538  22.263 -0.225 0.917  2.036  O17  EGT 17 
EGT O18  O18  O 0 1 N N N 18.099 4.305  17.301 -4.516 2.072  0.325  O18  EGT 18 
EGT O19  O19  O 0 1 N N N 22.344 5.175  15.397 -4.952 -2.516 -0.832 O19  EGT 19 
EGT O20  O20  O 0 1 N N N 19.148 0.659  23.603 4.641  1.267  -1.859 O20  EGT 20 
EGT O21  O21  O 0 1 N N N 19.838 -1.045 21.581 5.610  -0.590 -0.072 O21  EGT 21 
EGT O22  O22  O 0 1 N N N 21.405 -0.123 19.526 3.869  -1.929 1.588  O22  EGT 22 
EGT HC2  HC2  H 0 1 N N N 21.774 4.805  22.230 -0.177 0.854  -1.319 HC2  EGT 23 
EGT HC3  HC3  H 0 1 N N N 20.296 6.355  20.734 0.366  2.363  0.676  HC3  EGT 24 
EGT HC41 1HC4 H 0 0 N N N 18.209 5.082  19.829 -2.159 2.434  1.331  HC41 EGT 25 
EGT HC42 2HC4 H 0 0 N N N 18.940 3.559  20.366 -1.754 2.637  -0.393 HC42 EGT 26 
EGT HC7  HC7  H 0 1 N N N 19.780 4.730  15.356 -5.828 -0.105 -0.286 HC7  EGT 27 
EGT HC9  HC9  H 0 1 N N N 23.261 4.995  17.830 -2.349 -2.548 -0.674 HC9  EGT 28 
EGT H12  H12  H 0 1 N N N 19.959 3.135  23.318 2.044  1.589  -1.797 H12  EGT 29 
EGT H16  H16  H 0 1 N N N 21.915 2.420  19.608 1.353  -1.268 1.292  H16  EGT 30 
EGT H17  H17  H 0 1 N N N 19.881 5.581  23.001 -0.488 1.599  2.669  H17  EGT 31 
EGT H18  H18  H 0 1 N N N 17.678 4.254  18.151 -4.579 2.540  -0.519 H18  EGT 32 
EGT H19  H19  H 0 1 N N N 21.784 5.240  14.633 -5.055 -2.513 -1.794 H19  EGT 33 
EGT H20  H20  H 0 1 N N N 19.713 0.550  24.359 4.915  2.068  -1.390 H20  EGT 34 
EGT H21  H21  H 0 1 N N N 19.745 -1.367 20.692 5.981  0.022  0.578  H21  EGT 35 
EGT H22  H22  H 0 1 N N N 21.504 0.352  18.709 4.064  -1.453 2.407  H22  EGT 36 
# 
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 
EGT O1  C2   SING N N 1  
EGT O1  C10  SING N N 2  
EGT C2  C3   SING N N 3  
EGT C2  C11  SING N N 4  
EGT C2  HC2  SING N N 5  
EGT C3  C4   SING N N 6  
EGT C3  O17  SING N N 7  
EGT C3  HC3  SING N N 8  
EGT C4  C5   SING N N 9  
EGT C4  HC41 SING N N 10 
EGT C4  HC42 SING N N 11 
EGT C5  C6   DOUB Y N 12 
EGT C5  C10  SING Y N 13 
EGT C6  C7   SING Y N 14 
EGT C6  O18  SING N N 15 
EGT C7  C8   DOUB Y N 16 
EGT C7  HC7  SING N N 17 
EGT C8  C9   SING Y N 18 
EGT C8  O19  SING N N 19 
EGT C9  C10  DOUB Y N 20 
EGT C9  HC9  SING N N 21 
EGT C11 C12  DOUB Y N 22 
EGT C11 C16  SING Y N 23 
EGT C12 C13  SING Y N 24 
EGT C12 H12  SING N N 25 
EGT C13 C14  DOUB Y N 26 
EGT C13 O20  SING N N 27 
EGT C14 C15  SING Y N 28 
EGT C14 O21  SING N N 29 
EGT C15 C16  DOUB Y N 30 
EGT C15 O22  SING N N 31 
EGT C16 H16  SING N N 32 
EGT O17 H17  SING N N 33 
EGT O18 H18  SING N N 34 
EGT O19 H19  SING N N 35 
EGT O20 H20  SING N N 36 
EGT O21 H21  SING N N 37 
EGT O22 H22  SING N N 38 
# 
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 
EGT SMILES           ACDLabs              10.04 Oc1cc(cc(O)c1O)C3Oc2cc(O)cc(O)c2CC3O                                                                               
EGT InChI            InChI                1.02b InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 
EGT InChIKey         InChI                1.02b XMOCLSLCDHWDHP-IUODEOHRBN                                                                                          
EGT SMILES_CANONICAL CACTVS               3.341 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3                                                                   
EGT SMILES           CACTVS               3.341 O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3cc(O)c(O)c(O)c3                                                                       
EGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O                                                                 
EGT SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)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 
EGT "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 
EGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol                  
# 
