Chemical Components in the PDB

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ALG : Summary

Code

ALG

One-letter code

X

Molecule name

4-carbamimidamidobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-carbamimidamidobutanoic acid
OpenEye OEToolkits 1.7.0 4-carbamimidamidobutanoic acid

Formula

C5 H11 N3 O2

Formal charge

0

Molecular weight

145.16 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCNC(=[N@H])N
SMILES CACTVS 3.370 NC(=N)NCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)CNC(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)NCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/NCCCC(=O)O

IUPAC InChI

InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

IUPAC InChI key

TUHVEAJXIMEOSA-UHFFFAOYSA-N
ALG

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned