Chemical Components in the PDB

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UAA : Summary

Code

UAA

One-letter code

X

Molecule name

URACIL-6-ACETIC ACID

Synonyms

6-CARBOXYMETHYLURACIL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid
OpenEye OEToolkits 1.5.0 2-(2,6-dioxo-3H-pyrimidin-4-yl)ethanoic acid

Formula

C6 H6 N2 O4

Formal charge

0

Molecular weight

170.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=CC(=O)N1)CC(=O)O
SMILES CACTVS 3.341 OC(=O)CC1=CC(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1=C(NC(=O)NC1=O)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CC1=CC(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(NC(=O)NC1=O)CC(=O)O

IUPAC InChI

InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)

IUPAC InChI key

NQAUNZZEYKWTHM-UHFFFAOYSA-N
UAA

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

2002-01-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned