Chemical Components in the PDB

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NJ8 : Summary

Code

NJ8

One-letter code

X

Molecule name

3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
OpenEye OEToolkits 1.7.0 3-chloro-4-(2-hydroxy-4-propyl-phenoxy)benzenecarbonitrile

Formula

C16 H14 Cl N O2

Formal charge

0

Molecular weight

287.741 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC
SMILES CACTVS 3.370 CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1
SMILES OpenEye OEToolkits 1.7.0 CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N
Canonical SMILES CACTVS 3.370 CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N

IUPAC InChI

InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3

IUPAC InChI key

KUCPXASBGVCWFQ-UHFFFAOYSA-N
NJ8

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned