Chemical Components in the PDB

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2K6 : Summary

Code

2K6

One-letter code

X

Molecule name

(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
OpenEye OEToolkits 1.7.6 (3R)-3-(4-methoxyphenyl)-5-oxidanylidene-hexanenitrile

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CC(c1ccc(OC)cc1)CC#N
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](CC#N)CC(C)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)CC(CC#N)c1ccc(cc1)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](CC#N)CC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC

IUPAC InChI

InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1

IUPAC InChI key

UZVHUQSCXULJKG-GFCCVEGCSA-N
2K6

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-08

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned