Chemical Components in the PDB

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8J7 : Summary

Code

8J7

One-letter code

X

Molecule name

4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
OpenEye OEToolkits 2.0.6 4-methyl-7-[2-[3-(methylaminomethyl)phenyl]ethyl]quinolin-2-amine

Formula

C20 H23 N3

Formal charge

0

Molecular weight

305.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
SMILES CACTVS 3.385 CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N
Canonical SMILES CACTVS 3.385 CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N

IUPAC InChI

InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)

IUPAC InChI key

VJMAXFIJCSRVHO-UHFFFAOYSA-N
8J7

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned