Chemical Components in the PDB

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OMD : Summary

Code

OMD

One-letter code

X

Molecule name

2-(3,6-DIHYDROXYPHENYL)ACETIC ACID

Synonyms

HOMOGENTISIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2,5-dihydroxyphenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-(2,5-dihydroxyphenyl)ethanoic acid

Formula

C8 H8 O4

Formal charge

0

Molecular weight

168.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1cc(O)ccc1O
SMILES CACTVS 3.341 OC(=O)Cc1cc(O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1O)CC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1cc(O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1O)CC(=O)O)O

IUPAC InChI

InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

IUPAC InChI key

IGMNYECMUMZDDF-UHFFFAOYSA-N
OMD

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned