Chemical Components in the PDB

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GRE : Summary

Code

GRE

One-letter code

X

Molecule name

2,6-DIHYDROXYBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,6-dihydroxybenzoic acid
OpenEye OEToolkits 1.5.0 2,6-dihydroxybenzoic acid

Formula

C7 H6 O4

Formal charge

0

Molecular weight

154.12 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)

IUPAC InChI key

AKEUNCKRJATALU-UHFFFAOYSA-N
GRE

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned