Chemical Components in the PDB

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SMZ : Summary

Code

SMZ

One-letter code

X

Molecule name

N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine

Synonyms

S-methyl-L-thiocitrulline

Systematic names

ProgramVersionName
ACDLabs 10.04 N~5~-[(Z)-imino(methylsulfanyl)methyl]-L-ornithine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[(methylsulfanylcarbonimidoyl)amino]pentanoic acid

Formula

C7 H15 N3 O2 S

Formal charge

0

Molecular weight

205.278 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1

IUPAC InChI key

NGVMVBQRKZPFLB-YFKPBYRVSA-N
SMZ

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned