Chemical Components in the PDB

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J9Y : Summary

Code

J9Y

One-letter code

R

Molecule name

(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-[(~{E})-[azanyl(methylamino)methylidene]-oxidanyl-azaniumyl]pentanoate

Formula

C7 H16 N4 O3

Formal charge

0

Molecular weight

204.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CCC/[N+](O)=C(/N)NC)C([O-])=O
SMILES CACTVS 3.385 CNC(N)=[N+](O)CCC[CH](N)C([O-])=O
SMILES OpenEye OEToolkits 2.0.6 CNC(=[N+](CCCC(C(=O)[O-])N)O)N
Canonical SMILES CACTVS 3.385 CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N

IUPAC InChI

InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1

IUPAC InChI key

AZWNHVHYFWVYQE-YFKPBYRVSA-N
J9Y

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2018-08-27

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned