Chemical Components in the PDB

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3G4 : Summary

Code

3G4

One-letter code

X

Molecule name

2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
OpenEye OEToolkits 1.5.0 2-[6-[(3-chloro-2-methyl-phenyl)sulfonylamino]pyridin-2-yl]-N,N-diethyl-ethanamide

Formula

C18 H22 Cl N3 O3 S

Formal charge

0

Molecular weight

395.904 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C
SMILES CACTVS 3.341 CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl
Canonical SMILES CACTVS 3.341 CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl

IUPAC InChI

InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

IUPAC InChI key

JNWQLOFSMUGRNY-UHFFFAOYSA-N
3G4

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned