Chemical Components in the PDB

pdbe.org/chem
spacer

4J5 : Summary

Code

4J5

One-letter code

R

Molecule name

amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
OpenEye OEToolkits 1.7.6 [azanyl-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]methylidene]azanium

Formula

C5 H13 N4 O2

Formal charge

1

Molecular weight

161.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C(N)CCNC(=[N@H2+])N
SMILES CACTVS 3.385 N[CH](CCNC(N)=[NH2+])C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CNC(=[NH2+])N)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCNC(N)=[NH2+])C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CNC(=[NH2+])N)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1

IUPAC InChI key

IFPQOXNWLSRZKX-VKHMYHEASA-O
4J5

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2015-10-08

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned