Chemical Components in the PDB

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MW7 : Summary

Code

MW7

One-letter code

X

Molecule name

4-ethenylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethenylbenzoic acid
OpenEye OEToolkits 2.0.7 4-ethenylbenzoic acid

Formula

C9 H8 O2

Formal charge

0

Molecular weight

148.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=[C@H]c1ccc(cc1)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(C=C)cc1
SMILES OpenEye OEToolkits 2.0.7 C=Cc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(C=C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C=Cc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)

IUPAC InChI key

IRQWEODKXLDORP-UHFFFAOYSA-N
MW7

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-22

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned