Chemical Components in the PDB

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W3Z : Summary

Code

W3Z

One-letter code

X

Molecule name

ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate
OpenEye OEToolkits 2.0.7 ethyl (3~{S})-1-methylsulfonylpiperidine-3-carboxylate

Formula

C9 H17 N O4 S

Formal charge

0

Molecular weight

235.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(C)(=O)N1CCCC(C1)C(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)[CH]1CCCN(C1)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C1CCCN(C1)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)C

IUPAC InChI

InChI=1S/C9H17NO4S/c1-3-14-9(11)8-5-4-6-10(7-8)15(2,12)13/h8H,3-7H2,1-2H3/t8-/m0/s1

IUPAC InChI key

RERFXHAKRMBYIH-QMMMGPOBSA-N
W3Z

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned