Chemical Components in the PDB

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4EG : Summary

Code

4EG

One-letter code

X

Molecule name

methyl (2Z)-3-cyano-3-phenylprop-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2Z)-3-cyano-3-phenylprop-2-enoate
OpenEye OEToolkits 1.9.2 methyl (Z)-3-cyano-3-phenyl-prop-2-enoate

Formula

C11 H9 N O2

Formal charge

0

Molecular weight

187.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC(=O)[C@H]=C(C#N)c1ccccc1
SMILES CACTVS 3.385 COC(=O)C=C(C#N)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 COC(=O)C=C(C#N)c1ccccc1
Canonical SMILES CACTVS 3.385 COC(=O)\C=C(/C#N)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)/C=C(\C#N)/c1ccccc1

IUPAC InChI

InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+

IUPAC InChI key

GXUWXZSLWMEZET-JXMROGBWSA-N
4EG

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-09

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned