Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KB8 : Summary

Code

KB8

One-letter code

X

Molecule name

6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
OpenEye OEToolkits 1.7.6 6-methyl-4-piperazin-1-yl-2-(trifluoromethyl)quinoline

Formula

C15 H16 F3 N3

Formal charge

0

Molecular weight

295.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C
SMILES CACTVS 3.385 Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3
Canonical SMILES CACTVS 3.385 Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3

IUPAC InChI

InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

IUPAC InChI key

ZKHOZLXKYFBVMY-UHFFFAOYSA-N
KB8

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-31

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned