Chemical Components in the PDB

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WOJ : Summary

Code

WOJ

One-letter code

X

Molecule name

(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine
OpenEye OEToolkits 2.0.7 (3~{S},4~{R})-3-methyl-1-methylsulfonyl-piperidin-4-amine

Formula

C7 H16 N2 O2 S

Formal charge

0

Molecular weight

192.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CN(CCC1N)S(C)(=O)=O
SMILES CACTVS 3.385 C[CH]1CN(CC[CH]1N)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCC1N)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CC[C@H]1N)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN(CC[C@H]1N)S(=O)(=O)C

IUPAC InChI

InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m0/s1

IUPAC InChI key

FRNHPJXWQSBQMR-NKWVEPMBSA-N
WOJ

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned