Chemical Components in the PDB

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URP : Summary

Code

URP

One-letter code

X

Molecule name

N-(AMINOCARBONYL)-BETA-ALANINE

Synonyms

N-CARBAMYL-BETA-ALANINE
BETA-UREIDOPROPIONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamoyl-beta-alanine
OpenEye OEToolkits 1.5.0 3-(aminocarbonylamino)propanoic acid

Formula

C4 H8 N2 O3

Formal charge

0

Molecular weight

132.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCNC(=O)N
SMILES CACTVS 3.341 NC(=O)NCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CNC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 NC(=O)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

IUPAC InChI key

JSJWCHRYRHKBBW-UHFFFAOYSA-N
URP

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-06

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned