Chemical Components in the PDB

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8J1 : Summary

Code

8J1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H21 N3 O

Formal charge

0

Molecular weight

307.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
SMILES CACTVS 3.385 CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N
Canonical SMILES CACTVS 3.385 CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N

IUPAC InChI

InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)

IUPAC InChI key

XVIFXVGFIDKFPS-UHFFFAOYSA-N
8J1

wwPDB Information

Atom count

44 (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