Chemical Components in the PDB

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8VD : Summary

Code

8VD

One-letter code

X

Molecule name

N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-piperidin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine

Formula

C10 H13 F3 N4

Formal charge

0

Molecular weight

246.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ncn1)NC1CCNCC1
SMILES CACTVS 3.385 FC(F)(F)c1cc(NC2CCNCC2)ncn1
SMILES OpenEye OEToolkits 2.0.7 c1c(ncnc1NC2CCNCC2)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(NC2CCNCC2)ncn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(ncnc1NC2CCNCC2)C(F)(F)F

IUPAC InChI

InChI=1S/C10H13F3N4/c11-10(12,13)8-5-9(16-6-15-8)17-7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H,15,16,17)

IUPAC InChI key

GRSDOXXGQOHABE-UHFFFAOYSA-N
8VD

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-01

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned