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- ChemComp-AT5: 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: AT5
NameName: 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone
Synonyms: ATPENIN A5; AA5

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Chemical information

Composition
Formula: C15H21Cl2NO5 / Number of atoms: 44 / Formula weight: 366.237 / Formal charge: 0
Others

2acz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AT5 / Model coordinates PDB-ID: 2ACZ
History
Create componentJul 21, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=C(C1=C(O)C(OC)=C(OC)NC1=O)C(C)CC(C)C(Cl)CCl
CACTVS 3.341COC1=C(OC)C(=C(C(=O)N1)C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O
OpenEye OEToolkits 1.5.0CC(CC(C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl

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SMILES CANONICAL

CACTVS 3.341COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)O
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](CCl)Cl

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InChI

InChI 1.03InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1

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InChIKey

InChI 1.03OVULNOOPECCZRG-CIUDSAMLSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxypyridin-2(1H)-one
OpenEye OEToolkits 1.5.03-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-hexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one

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PDB entries

Showing all 5 items

PDB-2acz:
Complex II (Succinate Dehydrogenase) From E. Coli with Atpenin A5 inhibitor co-crystallized at the ubiquinone binding site

PDB-3aee:
Crystal structure of porcine heart mitochondrial complex II bound with Atpenin A5

PDB-3vra:
Mitochondrial rhodoquinol-fumarate reductase from the parasitic nematode Ascaris suum with the specific inhibitor Atpenin A5

PDB-6mys:
Avian mitochondrial complex II with Atpenin A5 bound, sidechain outside

PDB-6myt:
Avian mitochondrial complex II with Atpenin A5 bound, sidechain in pocket

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