Chemical Components in the PDB

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20G : Summary

Code

20G

One-letter code

X

Molecule name

N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperidin-4-yl]-4-sulfanyl-butanamide

Formula

C17 H22 Cl2 N2 O3 S

Formal charge

0

Molecular weight

405.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
Canonical SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS

IUPAC InChI

InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)

IUPAC InChI key

ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
20G

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned