Chemical Components in the PDB

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TLG : Summary

Code

TLG

One-letter code

X

Molecule name

(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
OpenEye OEToolkits 1.7.6 (5R)-3-ethanoyl-5-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one

Formula

C12 H14 O3 S

Formal charge

0

Molecular weight

238.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C
SMILES CACTVS 3.385 CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C
SMILES OpenEye OEToolkits 1.7.6 CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C
Canonical SMILES CACTVS 3.385 CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C

IUPAC InChI

InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1

IUPAC InChI key

UBMUOEDBRIIXFH-ZHRWSRJISA-N
TLG

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned