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V4X : Summary

Code

V4X

One-letter code

X

Molecule name

3-oxo-3-(thiomorpholin-4-yl)propanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-oxo-3-(thiomorpholin-4-yl)propanenitrile
OpenEye OEToolkits 2.0.7 3-oxidanylidene-3-thiomorpholin-4-yl-propanenitrile

Formula

C7 H10 N2 O S

Formal charge

0

Molecular weight

170.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CC#N)N1CCSCC1
SMILES CACTVS 3.385 O=C(CC#N)N1CCSCC1
SMILES OpenEye OEToolkits 2.0.7 C1CSCCN1C(=O)CC#N
Canonical SMILES CACTVS 3.385 O=C(CC#N)N1CCSCC1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CSCCN1C(=O)CC#N

IUPAC InChI

InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2

IUPAC InChI key

ZRIDVVUGSOESLV-UHFFFAOYSA-N
V4X

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned