Chemical Components in the PDB

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21K : Summary

Code

21K

One-letter code

X

Molecule name

N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[(2,4-dichlorophenyl)amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C15 H21 Cl2 N3 O3 S

Formal charge

0

Molecular weight

394.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl

IUPAC InChI

InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3

IUPAC InChI key

QFWUINADTOYHEQ-UHFFFAOYSA-N
21K

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-19

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned