Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8FR : Summary

Code

8FR

One-letter code

X

Molecule name

2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-azanylpiperidin-1-yl)-6-chloranyl-~{N}-(1-methylimidazol-4-yl)quinazolin-4-amine

Formula

C17 H20 Cl N7

Formal charge

0

Molecular weight

357.841 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl
Canonical SMILES CACTVS 3.385 Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl

IUPAC InChI

InChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23)

IUPAC InChI key

FFRWUFYTZPMLTK-UHFFFAOYSA-N
8FR

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-30

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned