Chemical Components in the PDB

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GND : Summary

Code

GND

One-letter code

X

Molecule name

2-AMINO-5-GUANIDINO-PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-4-carbamimidamido-1-carboxybutan-1-aminium
OpenEye OEToolkits 1.5.0 [(2S)-5-carbamimidamido-1-hydroxy-1-oxo-pentan-2-yl]azanium

Formula

C6 H15 N4 O2

Formal charge

1

Molecular weight

175.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(CCCNC(=[N@H])N)[NH3+]
SMILES CACTVS 3.341 NC(=N)NCCC[CH]([NH3+])C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCCCC(C(=O)O)[NH3+]
Canonical SMILES CACTVS 3.341 NC(=N)NCCC[C@H]([NH3+])C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+]

IUPAC InChI

InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1

IUPAC InChI key

ODKSFYDXXFIFQN-BYPYZUCNSA-O
GND

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2003-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned