Chemical Components in the PDB

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EAA : Summary

Code

EAA

One-letter code

X

Molecule name

ETHACRYNIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
OpenEye OEToolkits 1.5.0 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid

Formula

C13 H12 Cl2 O4

Formal charge

0

Molecular weight

303.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
SMILES CACTVS 3.341 CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
SMILES OpenEye OEToolkits 1.5.0 CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Canonical SMILES CACTVS 3.341 CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O

IUPAC InChI

InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

IUPAC InChI key

AVOLMBLBETYQHX-UHFFFAOYSA-N
EAA

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned