Chemical Components in the PDB

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J8U : Summary

Code

J8U

One-letter code

X

Molecule name

4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile

Formula

C21 H22 N4

Formal charge

0

Molecular weight

330.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
Canonical SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N

IUPAC InChI

InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+

IUPAC InChI key

BCLYGBLOTWSFBR-XSFVSMFZSA-N
J8U

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-26

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned