Chemical Components in the PDB

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P1B : Summary

Code

P1B

One-letter code

X

Molecule name

(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.6.1 (5R)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Formula

C19 H20 N2 O3 S

Formal charge

0

Molecular weight

356.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
SMILES CACTVS 3.352 CCc1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
SMILES OpenEye OEToolkits 1.6.1 CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
Canonical SMILES CACTVS 3.352 CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
Canonical SMILES OpenEye OEToolkits 1.6.1 CCc1ccc(nc1)CCOc2ccc(cc2)C[C@@H]3C(=O)NC(=O)S3

IUPAC InChI

InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1

IUPAC InChI key

HYAFETHFCAUJAY-QGZVFWFLSA-N
P1B

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned