Chemical Components in the PDB

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C0J : Summary

Code

C0J

One-letter code

X

Molecule name

2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
OpenEye OEToolkits 2.0.6 2-fluoranyl-6-(2-pyridin-2-ylethylamino)benzenecarbonitrile

Formula

C14 H12 F N3

Formal charge

0

Molecular weight

241.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C#N)c(NCCc1ccccn1)cccc2F
SMILES CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F
Canonical SMILES CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F

IUPAC InChI

InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2

IUPAC InChI key

YVRWCTBZWMJROU-UHFFFAOYSA-N
C0J

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-06

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned