Chemical Components in the PDB

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URQ : Summary

Code

URQ

One-letter code

X

Molecule name

(2S)-3-(carbamoylamino)-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(carbamoylamino)-2-methylpropanoic acid
OpenEye OEToolkits 1.7.6 (2S)-3-(aminocarbonylamino)-2-methyl-propanoic acid

Formula

C5 H10 N2 O3

Formal charge

0

Molecular weight

146.144 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(C(=O)O)C)N
SMILES CACTVS 3.385 C[CH](CNC(N)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CNC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](CNC(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CNC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m0/s1

IUPAC InChI key

PHENTZNALBMCQD-VKHMYHEASA-N
URQ

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-02

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned