data_DHY
# 
_chem_comp.id                                    DHY 
_chem_comp.name                                  "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         HAA 
_chem_comp.formula_weight                        168.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHY 
_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        3PCN 
_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 
DHY C1  C1  C 0 1 Y N N -40.703 -14.080 11.630 0.194  -0.614 0.450  C1  DHY 1  
DHY C2  C2  C 0 1 Y N N -40.298 -14.363 10.285 -0.927 -0.461 -0.342 C2  DHY 2  
DHY C3  C3  C 0 1 Y N N -41.204 -14.154 9.290  -0.792 -0.077 -1.667 C3  DHY 3  
DHY C4  C4  C 0 1 Y N N -42.486 -13.687 9.538  0.475  0.143  -2.198 C4  DHY 4  
DHY C5  C5  C 0 1 Y N N -42.910 -13.402 10.840 1.595  -0.017 -1.399 C5  DHY 5  
DHY C6  C6  C 0 1 Y N N -42.000 -13.608 11.917 1.453  -0.396 -0.077 C6  DHY 6  
DHY C7  C7  C 0 1 N N N -39.755 -14.429 12.806 0.044  -1.027 1.892  C7  DHY 7  
DHY C8  C8  C 0 1 N N N -40.203 -15.709 13.622 -0.081 0.200  2.756  C8  DHY 8  
DHY O1  O1  O 0 1 N N N -39.731 -16.802 13.183 -0.053 1.298  2.252  O1  DHY 9  
DHY O2  O2  O 0 1 N N N -40.951 -15.609 14.600 -0.225 0.075  4.084  O2  DHY 10 
DHY O3  O3  O 0 1 N N N -40.919 -14.441 7.986  -1.894 0.079  -2.447 O3  DHY 11 
DHY O4  O4  O 0 1 N N N -43.280 -13.575 8.415  0.613  0.515  -3.498 O4  DHY 12 
DHY H2  H2  H 0 1 N N N -39.296 -14.739 10.017 -1.909 -0.633 0.072  H2  DHY 13 
DHY H5  H5  H 0 1 N N N -43.932 -13.025 11.012 2.580  0.153  -1.808 H5  DHY 14 
DHY H6  H6  H 0 1 N N N -42.295 -13.404 12.959 2.327  -0.521 0.544  H6  DHY 15 
DHY H71 1H7 H 0 1 N N N -38.705 -14.538 12.446 0.920  -1.599 2.199  H71 DHY 16 
DHY H72 2H7 H 0 1 N N N -39.629 -13.553 13.484 -0.847 -1.643 2.003  H72 DHY 17 
DHY HO2 HO2 H 0 1 N N N -41.219 -16.377 15.089 -0.306 0.863  4.638  HO2 DHY 18 
DHY HO3 HO3 H 0 1 N N N -41.551 -14.295 7.291  -2.071 -0.778 -2.857 HO3 DHY 19 
DHY HO4 HO4 H 0 1 N N N -44.158 -13.255 8.584  0.692  -0.297 -4.015 HO4 DHY 20 
# 
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 
DHY C1 C2  DOUB Y N 1  
DHY C1 C6  SING Y N 2  
DHY C1 C7  SING N N 3  
DHY C2 C3  SING Y N 4  
DHY C2 H2  SING N N 5  
DHY C3 C4  DOUB Y N 6  
DHY C3 O3  SING N N 7  
DHY C4 C5  SING Y N 8  
DHY C4 O4  SING N N 9  
DHY C5 C6  DOUB Y N 10 
DHY C5 H5  SING N N 11 
DHY C6 H6  SING N N 12 
DHY C7 C8  SING N N 13 
DHY C7 H71 SING N N 14 
DHY C7 H72 SING N N 15 
DHY C8 O1  DOUB N N 16 
DHY C8 O2  SING N N 17 
DHY O2 HO2 SING N N 18 
DHY O3 HO3 SING N N 19 
DHY O4 HO4 SING N N 20 
# 
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 
DHY SMILES           ACDLabs              10.04 O=C(O)Cc1cc(O)c(O)cc1                                                        
DHY InChI            InChI                1.02b InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H 
DHY InChIKey         InChI                1.02b CFFZDZCDUFSOFZ-WXRBYKJCCU                                                    
DHY SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1ccc(O)c(O)c1                                                        
DHY SMILES           CACTVS               3.341 OC(=O)Cc1ccc(O)c(O)c1                                                        
DHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CC(=O)O)O)O                                                        
DHY SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CC(=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 
DHY "SYSTEMATIC NAME" ACDLabs              10.04 "(3,4-dihydroxyphenyl)acetic acid"     
DHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3,4-dihydroxyphenyl)ethanoic acid" 
# 
