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21R : Summary

Code

21R

One-letter code

X

Molecule name

N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[[4,5-bis(chloranyl)-2-ethyl-phenyl]amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C17 H25 Cl2 N3 O3 S

Formal charge

0

Molecular weight

422.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
SMILES CACTVS 3.385 CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC
SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl
Canonical SMILES CACTVS 3.385 CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl

IUPAC InChI

InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3

IUPAC InChI key

PGWCCYGESSQJDE-UHFFFAOYSA-N
21R

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-21

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned