Chemical Components in the PDB

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J8F : Summary

Code

J8F

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H17 N3 O

Formal charge

0

Molecular weight

303.358 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+

IUPAC InChI key

DIAVZHWDYXQAFC-LDADJPATSA-N
J8F

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-23

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned