Chemical Components in the PDB

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9P7 : Summary

Code

9P7

One-letter code

X

Molecule name

4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
OpenEye OEToolkits 2.0.6 4-[2-[(2-azanylquinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile

Formula

C20 H20 N4

Formal charge

0

Molecular weight

316.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N
SMILES CACTVS 3.385 Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N

IUPAC InChI

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

IUPAC InChI key

OFELXUWNGBXCPK-UHFFFAOYSA-N
9P7

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

2017-05-24

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned