Chemical Components in the PDB

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GDE : Summary

Code

GDE

One-letter code

X

Molecule name

3,4,5-trihydroxybenzoic acid

Synonyms

Gallate

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4,5-trihydroxybenzoic acid
OpenEye OEToolkits 1.7.2 3,4,5-tris(oxidanyl)benzoic acid

Formula

C7 H6 O5

Formal charge

0

Molecular weight

170.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(O)c(O)c(O)c1
SMILES CACTVS 3.370 OC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1O)O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

IUPAC InChI key

LNTHITQWFMADLM-UHFFFAOYSA-N
GDE

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-08

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned