data_GRE
# 
_chem_comp.id                                    GRE 
_chem_comp.name                                  "2,6-DIHYDROXYBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-07 
_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                        154.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GRE 
_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        2DVU 
_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 
GRE C1A  C1A  C 0 1 N N N 61.058 35.937 27.576 3.961  -2.275 2.756  C1A  GRE 1  
GRE O1A  O1A  O 0 1 N N N 62.201 36.206 27.912 4.976  -1.698 3.152  O1A  GRE 2  
GRE O2A  O2A  O 0 1 N N N 60.837 34.737 27.453 3.735  -3.595 2.988  O2A  GRE 3  
GRE C1   C1   C 0 1 Y N N 60.053 36.933 27.346 2.878  -1.652 2.002  C1   GRE 4  
GRE C2   C2   C 0 1 Y N N 60.293 38.330 27.485 2.921  -1.631 0.608  C2   GRE 5  
GRE C3   C3   C 0 1 Y N N 59.295 39.330 27.260 1.885  -1.036 -0.112 C3   GRE 6  
GRE C4   C4   C 0 1 Y N N 58.008 38.909 26.881 0.807  -0.463 0.561  C4   GRE 7  
GRE C5   C5   C 0 1 Y N N 57.693 37.541 26.721 0.764  -0.484 1.955  C5   GRE 8  
GRE C6   C6   C 0 1 Y N N 58.720 36.563 26.955 1.800  -1.079 2.676  C6   GRE 9  
GRE O2   O2   O 0 1 N N N 61.509 38.815 27.845 3.965  -2.185 -0.070 O2   GRE 10 
GRE O6   O6   O 0 1 N N N 58.363 35.287 26.786 1.737  -1.088 4.037  O6   GRE 11 
GRE HO2A HO2A H 0 0 N N N 61.627 34.247 27.651 4.458  -4.023 3.495  HO2A GRE 12 
GRE H3   H3   H 0 1 N N N 59.524 40.379 27.378 1.912  -1.017 -1.199 H3   GRE 13 
GRE H4   H4   H 0 1 N N N 57.241 39.650 26.708 -0.000 0.000  0.000  H4   GRE 14 
GRE H5   H5   H 0 1 N N N 56.699 37.236 26.428 -0.080 -0.036 2.473  H5   GRE 15 
GRE HO2  HO2  H 0 1 N N N 62.047 38.928 27.070 4.561  -2.639 0.546  HO2  GRE 16 
GRE HO6  HO6  H 0 1 N N N 58.278 35.102 25.858 1.040  -0.489 4.344  HO6  GRE 17 
# 
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 
GRE C1A O1A  DOUB N N 1  
GRE C1A O2A  SING N N 2  
GRE C1A C1   SING N N 3  
GRE O2A HO2A SING N N 4  
GRE C1  C2   DOUB Y N 5  
GRE C1  C6   SING Y N 6  
GRE C2  C3   SING Y N 7  
GRE C2  O2   SING N N 8  
GRE C3  C4   DOUB Y N 9  
GRE C3  H3   SING N N 10 
GRE C4  C5   SING Y N 11 
GRE C4  H4   SING N N 12 
GRE C5  C6   DOUB Y N 13 
GRE C5  H5   SING N N 14 
GRE C6  O6   SING N N 15 
GRE O2  HO2  SING N N 16 
GRE O6  HO6  SING N N 17 
# 
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 
GRE SMILES           ACDLabs              10.04 O=C(O)c1c(O)cccc1O                                                   
GRE InChI            InChI                1.02b InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H 
GRE InChIKey         InChI                1.02b AKEUNCKRJATALU-KZFATGLACG                                            
GRE SMILES_CANONICAL CACTVS               3.341 OC(=O)c1c(O)cccc1O                                                   
GRE SMILES           CACTVS               3.341 OC(=O)c1c(O)cccc1O                                                   
GRE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)C(=O)O)O                                               
GRE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)C(=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 
GRE "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-dihydroxybenzoic acid" 
GRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-dihydroxybenzoic acid" 
# 
