GRE

2,6-DIHYDROXYBENZOIC ACID

Created:	2006-08-07
Last modified:	2011-06-04

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2 entries where GRE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of GRE

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Chemical Component Summary
Name	2,6-DIHYDROXYBENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2,6-dihydroxybenzoic acid
Formula	C₇ H₆ O₄
Molecular Weight	154.12
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1c(O)cccc1O
SMILES	CACTVS	3.341	OC(=O)c1c(O)cccc1O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	OC(=O)c1c(O)cccc1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey	InChI	1.03	AKEUNCKRJATALU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9338
ChEMBL	CHEMBL454808
ChEBI	CHEBI:68465
CCDC/CSD	LEZJAB01, LEZJAB, NEFGEN, QUGNUE, NEFGEN01, DEXTOQ, KEZHED, GEQXEH, XOGDOO, QIRGUT, JANZOR
COD	2010107, 2311801

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.