Chemical Components in the PDB

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EDM : Summary

Code

EDM

One-letter code

X

Molecule name

6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
OpenEye OEToolkits 1.6.1 6-ethenyl-N,N-dimethyl-2-methylsulfonyl-pyrimidin-4-amine

Formula

C9 H13 N3 O2 S

Formal charge

0

Molecular weight

227.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(c1nc(\C=C)cc(n1)N(C)C)C
SMILES CACTVS 3.352 CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C
Canonical SMILES CACTVS 3.352 CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C

IUPAC InChI

InChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3

IUPAC InChI key

LWXYVFFCCMAZFC-UHFFFAOYSA-N
EDM

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned