Chemical Components in the PDB

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0XD : Summary

Code

0XD

One-letter code

X

Molecule name

(2E)-2-imino-4-(methylsulfanyl)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-imino-4-(methylsulfanyl)butanoic acid
OpenEye OEToolkits 1.7.6 2-azanylidene-4-methylsulfanyl-butanoic acid

Formula

C5 H9 N O2 S

Formal charge

0

Molecular weight

147.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(=[N@H])CCSC
SMILES CACTVS 3.370 CSCCC(=N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSCCC(=N)C(=O)O
Canonical SMILES CACTVS 3.370 CSCCC(=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\CCSC)/C(=O)O

IUPAC InChI

InChI=1S/C5H9NO2S/c1-9-3-2-4(6)5(7)8/h6H,2-3H2,1H3,(H,7,8)/b6-4+

IUPAC InChI key

WEFMCFQVJIUASW-GQCTYLIASA-N
0XD

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-11

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned