Chemical Components in the PDB

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854 : Summary

Code

854

One-letter code

X

Molecule name

ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
OpenEye OEToolkits 1.7.6 ethyl (2S)-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Formula

C15 H21 N O4 S

Formal charge

0

Molecular weight

311.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1C(C(=O)OCC)CCCC1)Cc2ccccc2
SMILES CACTVS 3.370 CCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C1CCCCN1S(=O)(=O)Cc2ccccc2
Canonical SMILES CACTVS 3.370 CCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc2ccccc2

IUPAC InChI

InChI=1S/C15H21NO4S/c1-2-20-15(17)14-10-6-7-11-16(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1

IUPAC InChI key

LVCFWVYKKRGZFQ-AWEZNQCLSA-N
854

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-20

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned