Chemical Components in the PDB

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BYV : Summary

Code

BYV

One-letter code

X

Molecule name

3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
OpenEye OEToolkits 2.0.6 3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzenecarbonitrile

Formula

C19 H24 N4

Formal charge

0

Molecular weight

308.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C
SMILES CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC
Canonical SMILES CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC

IUPAC InChI

InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)

IUPAC InChI key

ZTTVVSIEPMOZBM-UHFFFAOYSA-N
BYV

wwPDB Information

Atom count

47 (23 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