Chemical Components in the PDB

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HGL : Summary

Code

HGL

One-letter code

X

Molecule name

(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-(2-amino-6-oxo-1H-purin-9-yl)butanoic acid

Formula

C9 H12 N6 O3

Formal charge

0

Molecular weight

252.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N
SMILES CACTVS 3.341 N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1

IUPAC InChI key

GDUSYGWHRRYUNO-BYPYZUCNSA-N
HGL

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2008-02-12

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned