Chemical Components in the PDB

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KK3 : Summary

Code

KK3

One-letter code

X

Molecule name

4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.6 4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Formula

C17 H19 F3 N4

Formal charge

0

Molecular weight

336.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
SMILES CACTVS 3.385 CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)

IUPAC InChI key

YZEUYKXNCFTYAI-UHFFFAOYSA-N
KK3

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-05

Last modified at

2014-07-11

Status

Released

Obsoleted

Not Assigned