Chemical Components in the PDB

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BRL : Summary

Code

BRL

One-letter code

X

Molecule name

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.5.0 (5S)-5-[[4-[2-(methyl-pyridin-2-yl-amino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Formula

C18 H19 N3 O3 S

Formal charge

0

Molecular weight

357.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
SMILES CACTVS 3.341 CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
SMILES OpenEye OEToolkits 1.5.0 CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
Canonical SMILES CACTVS 3.341 CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3

IUPAC InChI

InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1

IUPAC InChI key

YASAKCUCGLMORW-HNNXBMFYSA-N
BRL

wwPDB Information

Atom count

44 (25 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

2020-06-17

Status

Released

Obsoleted

Not Assigned