data_HAA
# 
_chem_comp.id                                    HAA 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      DHY 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        168.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAA 
_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        1AI4 
_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 
HAA C1    C1    C 0 1 N N N 13.806 37.784 36.177 -0.081 0.200  2.756  C1    HAA 1  
HAA C2    C2    C 0 1 N N N 13.592 36.321 35.770 0.044  -1.027 1.892  C2    HAA 2  
HAA "C1'" "C1'" C 0 1 Y N N 12.416 35.997 34.898 0.194  -0.614 0.450  "C1'" HAA 3  
HAA "C2'" "C2'" C 0 1 Y N N 12.364 36.685 33.694 -0.927 -0.461 -0.342 "C2'" HAA 4  
HAA "C3'" "C3'" C 0 1 Y N N 11.337 36.478 32.809 -0.792 -0.077 -1.667 "C3'" HAA 5  
HAA "O3'" "O3'" O 0 1 N N N 11.082 37.060 31.579 -1.894 0.079  -2.447 "O3'" HAA 6  
HAA "C4'" "C4'" C 0 1 Y N N 10.346 35.551 33.118 0.475  0.143  -2.198 "C4'" HAA 7  
HAA "O4'" "O4'" O 0 1 N N N 9.435  35.455 32.085 0.613  0.515  -3.498 "O4'" HAA 8  
HAA "C5'" "C5'" C 0 1 Y N N 10.372 34.850 34.307 1.595  -0.017 -1.399 "C5'" HAA 9  
HAA "C6'" "C6'" C 0 1 Y N N 11.424 35.056 35.200 1.453  -0.396 -0.077 "C6'" HAA 10 
HAA O1    O1    O 0 1 N N N 14.445 38.011 37.197 -0.053 1.298  2.252  O1    HAA 11 
HAA O2    O2    O 0 1 N N N 13.269 38.789 35.708 -0.225 0.075  4.084  O2    HAA 12 
HAA H21   1H2   H 0 1 N N N 14.521 35.936 35.288 0.920  -1.599 2.199  H21   HAA 13 
HAA H22   2H2   H 0 1 N N N 13.551 35.688 36.687 -0.847 -1.643 2.003  H22   HAA 14 
HAA "H2'" "H2'" H 0 1 N N N 13.153 37.410 33.435 -1.909 -0.633 0.072  "H2'" HAA 15 
HAA HO3   HO3   H 0 1 N N N 10.370 36.916 30.966 -2.071 -0.778 -2.857 HO3   HAA 16 
HAA HO4   HO4   H 0 1 N N N 8.758  34.822 32.295 0.692  -0.297 -4.015 HO4   HAA 17 
HAA "H5'" "H5'" H 0 1 N N N 9.564  34.135 34.540 2.580  0.153  -1.808 "H5'" HAA 18 
HAA "H6'" "H6'" H 0 1 N N N 11.471 34.478 36.138 2.327  -0.521 0.544  "H6'" HAA 19 
HAA HO2   HO2   H 0 1 N N N 13.401 39.695 35.960 -0.306 0.863  4.638  HO2   HAA 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 
HAA C1    C2    SING N N 1  
HAA C1    O1    DOUB N N 2  
HAA C1    O2    SING N N 3  
HAA C2    "C1'" SING N N 4  
HAA C2    H21   SING N N 5  
HAA C2    H22   SING N N 6  
HAA "C1'" "C2'" DOUB Y N 7  
HAA "C1'" "C6'" SING Y N 8  
HAA "C2'" "C3'" SING Y N 9  
HAA "C2'" "H2'" SING N N 10 
HAA "C3'" "O3'" SING N N 11 
HAA "C3'" "C4'" DOUB Y N 12 
HAA "O3'" HO3   SING N N 13 
HAA "C4'" "O4'" SING N N 14 
HAA "C4'" "C5'" SING Y N 15 
HAA "O4'" HO4   SING N N 16 
HAA "C5'" "C6'" DOUB Y N 17 
HAA "C5'" "H5'" SING N N 18 
HAA "C6'" "H6'" SING N N 19 
HAA O2    HO2   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 
HAA SMILES           ACDLabs              10.04 O=C(O)Cc1cc(O)c(O)cc1                                                        
HAA 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 
HAA InChIKey         InChI                1.02b CFFZDZCDUFSOFZ-WXRBYKJCCU                                                    
HAA SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1ccc(O)c(O)c1                                                        
HAA SMILES           CACTVS               3.341 OC(=O)Cc1ccc(O)c(O)c1                                                        
HAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CC(=O)O)O)O                                                        
HAA 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 
HAA "SYSTEMATIC NAME" ACDLabs              10.04 "(3,4-dihydroxyphenyl)acetic acid"     
HAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3,4-dihydroxyphenyl)ethanoic acid" 
# 
