Chemical Components in the PDB

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20H : Summary

Code

20H

One-letter code

X

Molecule name

1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6 1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide

Formula

C16 H20 Cl2 N2 O3 S

Formal charge

0

Molecular weight

391.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS
Canonical SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS

IUPAC InChI

InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)

IUPAC InChI key

GMAWQTHVIIUMFA-UHFFFAOYSA-N
20H

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned