Chemical Components in the PDB

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9Z8 : Summary

Code

9Z8

One-letter code

X

Molecule name

6-(2-Mercaptoacetylamino)-N-phenylhexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-6-[(sulfanylacetyl)amino]hexanamide
OpenEye OEToolkits 1.7.6 N-phenyl-6-(2-sulfanylethanoylamino)hexanamide

Formula

C14 H20 N2 O2 S

Formal charge

0

Molecular weight

280.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)CCCCCNC(=O)CS
SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS
Canonical SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS

IUPAC InChI

InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)

IUPAC InChI key

ICMLRCZXRBTKLJ-UHFFFAOYSA-N
9Z8

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-14

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned