Chemical Components in the PDB

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8F1 : Summary

Code

8F1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H22 N4 O

Formal charge

0

Molecular weight

346.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
SMILES CACTVS 3.385 CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N
Canonical SMILES CACTVS 3.385 CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N

IUPAC InChI

InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)

IUPAC InChI key

QKCPYJJSYKWGHS-UHFFFAOYSA-N
8F1

wwPDB Information

Atom count

48 (26 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