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- ChemComp-TLM: THIOLACTOMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: TLM
NameName: thiolactomycin
Synonyms: 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE

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Chemical information

Composition
Formula: C11H14O2S / Number of atoms: 28 / Formula weight: 210.293 / Formal charge: 0
Others

1fj4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLM / Model coordinates PDB-ID: 1FJ4
History
Create componentAug 14, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1SC(/C=C(/C=C)C)(C(O)=C1C)C
CACTVS 3.341CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C
OpenEye OEToolkits 1.5.0CC1=C(C(SC1=O)(C)C=C(C)C=C)O

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SMILES CANONICAL

CACTVS 3.341CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C
OpenEye OEToolkits 1.5.0CC1=C([C@@](SC1=O)(C)\C=C(/C)\C=C)O

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InChI

InChI 1.03InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

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InChIKey

InChI 1.03SYQNUQSGEWNWKV-XUIVZRPNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
OpenEye OEToolkits 1.5.0(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one

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PDB entries

Showing all 5 items

PDB-1fj4:
THE STRUCTURE OF BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I IN COMPLEX WITH THIOLACTOMYCIN, IMPLICATIONS FOR DRUG DESIGN

PDB-2vb8:
beta-ketoacyl-ACP synthase I (KAS) from E. coli with bound inhibitor thiolactomycin

PDB-2wge:
Crystal structure of KasA of Mycobacterium tuberculosis with bound TLM

PDB-2wgg:
Crystal Structure of Mycobacterium tuberculosis C171Q KasA variant with bound TLM

PDB-4c6x:
Crystal structure of M. tuberculosis C171Q KasA in complex with thiolactomycin (TLM)

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