Chemical Components in the PDB

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4D4 : Summary

Code

4D4

One-letter code

R

Molecule name

(2S,3R)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R)-2-amino-5-carbamimidamido-3-hydroxypentanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,3R)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid

Formula

C6 H14 N4 O3

Formal charge

0

Molecular weight

190.2 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1

IUPAC InChI key

VIDUVSPOWYVZIC-DMTCNVIQSA-N
4D4

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2015-03-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned