Chemical Components in the PDB

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8EY : Summary

Code

8EY

One-letter code

X

Molecule name

3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
OpenEye OEToolkits 2.0.6 3-[(2-azanyl-4-methyl-quinolin-7-yl)methoxy]-5-(methylaminomethyl)benzenecarbonitrile

Formula

C20 H20 N4 O

Formal charge

0

Molecular weight

332.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
SMILES CACTVS 3.385 CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N
Canonical SMILES CACTVS 3.385 CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N

IUPAC InChI

InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)

IUPAC InChI key

NLOWGCVMDAJXMN-UHFFFAOYSA-N
8EY

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

2017-02-02

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned