Chemical Components in the PDB

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8A7 : Summary

Code

8A7

One-letter code

X

Molecule name

(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione

Synonyms

Edaglitazone

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.6 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

Formula

C24 H20 N2 O4 S2

Formal charge

0

Molecular weight

464.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
SMILES CACTVS 3.385 Cc1oc(nc1CCOc2ccc(C[CH]3SC(=O)NC3=O)c4sccc24)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5
Canonical SMILES CACTVS 3.385 Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC3=O)c4sccc24)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5

IUPAC InChI

InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)

IUPAC InChI key

HAAXAFNSRADSMK-UHFFFAOYSA-N
8A7

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned