Chemical Components in the PDB

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W2A : Summary

Code

W2A

One-letter code

X

Molecule name

(2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile
OpenEye OEToolkits 2.0.7 (2~{R},3~{R})-2-methyl-1-methylsulfonyl-piperidine-3-carbonitrile

Formula

C8 H14 N2 O2 S

Formal charge

0

Molecular weight

202.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1CCCN(C1C)S(=O)(C)=O
SMILES CACTVS 3.385 C[CH]1[CH](CCCN1[S](C)(=O)=O)C#N
SMILES OpenEye OEToolkits 2.0.7 CC1C(CCCN1S(=O)(=O)C)C#N
Canonical SMILES CACTVS 3.385 C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C#N

IUPAC InChI

InChI=1S/C8H14N2O2S/c1-7-8(6-9)4-3-5-10(7)13(2,11)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1

IUPAC InChI key

FANJRWOXJRSBJO-SFYZADRCSA-N
W2A

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned