Chemical Components in the PDB

pdbe.org/chem
spacer

H8B : Summary

Code

H8B

One-letter code

X

Molecule name

7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine

Formula

C18 H19 N3 O

Formal charge

0

Molecular weight

293.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1ccccc1OCc2ccc3ccc(N)nc3c2
SMILES OpenEye OEToolkits 2.0.7 CNCc1ccccc1OCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 CNCc1ccccc1OCc2ccc3ccc(N)nc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CNCc1ccccc1OCc2ccc3ccc(nc3c2)N

IUPAC InChI

InChI=1S/C18H19N3O/c1-20-11-15-4-2-3-5-17(15)22-12-13-6-7-14-8-9-18(19)21-16(14)10-13/h2-10,20H,11-12H2,1H3,(H2,19,21)

IUPAC InChI key

HZAOUJWVXIQVGZ-UHFFFAOYSA-N
H8B

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-26

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned