Chemical Components in the PDB

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9OG : Summary

Code

9OG

One-letter code

X

Molecule name

4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
OpenEye OEToolkits 2.0.6 4-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]benzenecarbonitrile

Formula

C20 H20 N4

Formal charge

0

Molecular weight

316.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C
SMILES CACTVS 3.385 Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N

IUPAC InChI

InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)

IUPAC InChI key

CNMLPDIDKJDXOA-UHFFFAOYSA-N
9OG

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-23

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned