Chemical Components in the PDB

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WK7 : Summary

Code

WK7

One-letter code

X

Molecule name

3-fluoro-4-(piperazin-1-yl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-4-(piperazin-1-yl)benzonitrile
OpenEye OEToolkits 2.0.7 3-fluoranyl-4-piperazin-1-yl-benzenecarbonitrile

Formula

C11 H12 F N3

Formal charge

0

Molecular weight

205.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2N(c1c(F)cc(C#N)cc1)CCNC2
SMILES CACTVS 3.385 Fc1cc(ccc1N2CCNCC2)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C#N)F)N2CCNCC2
Canonical SMILES CACTVS 3.385 Fc1cc(ccc1N2CCNCC2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C#N)F)N2CCNCC2

IUPAC InChI

InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2

IUPAC InChI key

VMOBEAUQUPPPON-UHFFFAOYSA-N
WK7

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned