Chemical Components in the PDB

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EPR : Summary

Code

EPR

One-letter code

X

Molecule name

{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid

Synonyms

Epalrestat

Systematic names

ProgramVersionName
ACDLabs 12.01 {(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
OpenEye OEToolkits 1.7.6 2-[5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

Formula

C15 H13 N O3 S2

Formal charge

0

Molecular weight

319.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
SMILES CACTVS 3.370 CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O
SMILES OpenEye OEToolkits 1.7.6 CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
Canonical SMILES CACTVS 3.370 CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O

IUPAC InChI

InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?

IUPAC InChI key

CHNUOJQWGUIOLD-KEBJEMEDSA-N
EPR

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-25

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned