Chemical Components in the PDB

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1EV : Summary

Code

1EV

One-letter code

X

Molecule name

3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
OpenEye OEToolkits 1.7.6 3,5-bis[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]benzenecarbonitrile

Formula

C23 H25 N5

Formal charge

0

Molecular weight

371.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C

IUPAC InChI

InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)

IUPAC InChI key

IXUSJKAERUMZME-UHFFFAOYSA-N
1EV

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-08

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned