Chemical Components in the PDB

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W79 : Summary

Code

W79

One-letter code

X

Molecule name

4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
OpenEye OEToolkits 2.0.6 4-methyl-6-[2-[5-[3-(methylaminomethyl)phenyl]pyridin-3-yl]ethyl]pyridin-2-amine

Formula

C21 H24 N4

Formal charge

0

Molecular weight

332.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC
SMILES CACTVS 3.385 CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CNC
Canonical SMILES CACTVS 3.385 CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CNC

IUPAC InChI

InChI=1S/C21H24N4/c1-15-8-20(25-21(22)9-15)7-6-17-11-19(14-24-13-17)18-5-3-4-16(10-18)12-23-2/h3-5,8-11,13-14,23H,6-7,12H2,1-2H3,(H2,22,25)

IUPAC InChI key

MGNVQSKYSZRQCR-UHFFFAOYSA-N
W79

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-05

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned