data_ERD
# 
_chem_comp.id                                    ERD 
_chem_comp.name                                  (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        288.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ERD 
_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        ? 
_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 
ERD O13  O13  O 0 1 N N N 76.887 65.204 38.038 2.765  -4.766  2.588  O13  ERD 1  
ERD C9   C9   C 0 1 N N N 76.816 66.299 38.562 1.931  -4.692  1.693  C9   ERD 2  
ERD C10  C10  C 0 1 N N N 77.406 66.544 39.919 1.291  -5.911  1.080  C10  ERD 3  
ERD C11  C11  C 0 1 N N S 76.319 67.288 40.685 0.899  -5.596  -0.362 C11  ERD 4  
ERD C14  C14  C 0 1 Y N N 76.740 67.529 42.082 0.243  -6.791  -1.022 C14  ERD 5  
ERD C15  C15  C 0 1 Y N N 77.858 68.274 42.463 0.800  -7.344  -2.174 C15  ERD 6  
ERD C16  C16  C 0 1 Y N N 78.127 68.421 43.833 0.195  -8.444  -2.782 C16  ERD 7  
ERD C17  C17  C 0 1 Y N N 77.281 67.820 44.779 -0.966 -8.990  -2.237 C17  ERD 8  
ERD O24  O24  O 0 1 N N N 77.519 67.947 46.105 -1.548 -10.065 -2.840 O24  ERD 9  
ERD C18  C18  C 0 1 Y N N 76.179 67.097 44.375 -1.524 -8.437  -1.084 C18  ERD 10 
ERD O23  O23  O 0 1 N N N 75.332 66.486 45.258 -2.658 -8.963  -0.543 O23  ERD 11 
ERD C19  C19  C 0 1 Y N N 75.921 66.956 43.028 -0.919 -7.337  -0.476 C19  ERD 12 
ERD O12  O12  O 0 1 N N N 75.885 68.490 40.024 -0.012 -4.488  -0.419 O12  ERD 13 
ERD C4   C4   C 0 1 Y N N 75.672 68.505 38.668 0.479  -3.361  0.187  C4   ERD 14 
ERD C3   C3   C 0 1 Y N N 76.127 67.446 37.890 1.441  -3.388  1.201  C3   ERD 15 
ERD C5   C5   C 0 1 Y N N 75.027 69.586 38.075 -0.050 -2.140  -0.235 C5   ERD 16 
ERD C6   C6   C 0 1 Y N N 74.840 69.582 36.694 0.406  -0.951  0.334  C6   ERD 17 
ERD O29  O29  O 0 1 N N N 74.215 70.643 36.124 -0.102 0.241   -0.085 O29  ERD 18 
ERD C1   C1   C 0 1 Y N N 75.293 68.512 35.911 1.382  -0.979  1.331  C1   ERD 19 
ERD C2   C2   C 0 1 Y N N 75.948 67.441 36.522 1.900  -2.198  1.771  C2   ERD 20 
ERD O30  O30  O 0 1 N N N 76.403 66.369 35.811 2.839  -2.168  2.757  O30  ERD 21 
ERD H101 1H10 H 0 0 N N N 77.663 65.597 40.416 2.005  -6.741  1.109  H101 ERD 22 
ERD H102 2H10 H 0 0 N N N 78.342 67.119 39.866 0.418  -6.173  1.690  H102 ERD 23 
ERD H11  H11  H 0 1 N N N 75.432 66.638 40.707 1.785  -5.350  -0.964 H11  ERD 24 
ERD H15  H15  H 0 1 N N N 78.500 68.726 41.722 1.705  -6.924  -2.606 H15  ERD 25 
ERD H16  H16  H 0 1 N N N 78.982 68.995 44.158 0.634  -8.870  -3.680 H16  ERD 26 
ERD HO24 HO24 H 0 0 N N N 78.456 67.977 46.258 -2.378 -10.291 -2.393 HO24 ERD 27 
ERD HO23 HO23 H 0 0 N N N 75.782 66.344 46.083 -3.283 -8.255  -0.323 HO23 ERD 28 
ERD H19  H19  H 0 1 N N N 75.061 66.386 42.710 -1.355 -6.907  0.422  H19  ERD 29 
ERD H5   H5   H 0 1 N N N 74.677 70.414 38.674 -0.808 -2.104  -1.012 H5   ERD 30 
ERD HO29 HO29 H 0 0 N N N 74.069 71.315 36.780 -0.058 0.895   0.630  HO29 ERD 31 
ERD H1   H1   H 0 1 N N N 75.137 68.516 34.842 1.735  -0.051  1.769  H1   ERD 32 
ERD HO30 HO30 H 0 0 N N N 76.509 66.615 34.899 2.443  -1.858  3.587  HO30 ERD 33 
# 
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 
ERD O13 C9   DOUB N N 1  
ERD C9  C3   SING N N 2  
ERD C9  C10  SING N N 3  
ERD C10 C11  SING N N 4  
ERD C10 H101 SING N N 5  
ERD C10 H102 SING N N 6  
ERD C11 O12  SING N N 7  
ERD C11 C14  SING N N 8  
ERD C11 H11  SING N N 9  
ERD C14 C15  DOUB Y N 10 
ERD C14 C19  SING Y N 11 
ERD C15 C16  SING Y N 12 
ERD C15 H15  SING N N 13 
ERD C16 C17  DOUB Y N 14 
ERD C16 H16  SING N N 15 
ERD C17 C18  SING Y N 16 
ERD C17 O24  SING N N 17 
ERD O24 HO24 SING N N 18 
ERD C18 C19  DOUB Y N 19 
ERD C18 O23  SING N N 20 
ERD O23 HO23 SING N N 21 
ERD C19 H19  SING N N 22 
ERD O12 C4   SING N N 23 
ERD C4  C3   DOUB Y N 24 
ERD C4  C5   SING Y N 25 
ERD C3  C2   SING Y N 26 
ERD C5  C6   DOUB Y N 27 
ERD C5  H5   SING N N 28 
ERD C6  C1   SING Y N 29 
ERD C6  O29  SING N N 30 
ERD O29 HO29 SING N N 31 
ERD C1  C2   DOUB Y N 32 
ERD C1  H1   SING N N 33 
ERD C2  O30  SING N N 34 
ERD O30 HO30 SING N N 35 
# 
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 
ERD SMILES           ACDLabs              10.04 O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3O                                                                       
ERD InChI            InChI                1.02b InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 
ERD InChIKey         InChI                1.02b SBHXYTNGIZCORC-ZDUSSCGKBZ                                                                                    
ERD SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3                                                                   
ERD SMILES           CACTVS               3.341 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3                                                                    
ERD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O                                                                  
ERD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)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 
ERD "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one 
ERD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one                
# 
