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- ChemComp-HC8: 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HC8
NameName: 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one

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Chemical information

Composition
Formula: C16H16O5 / Number of atoms: 37 / Formula weight: 288.295 / Formal charge: 0
Others

3d58
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D58
History
Create componentMay 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2
CACTVS 3.341COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
OpenEye OEToolkits 1.5.0CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
OpenEye OEToolkits 1.5.0CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC

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InChI

InChI 1.03InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3

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InChIKey

InChI 1.03BONGITCDOWZART-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
OpenEye OEToolkits 1.5.01-(3-ethanoyl-4,5-dihydroxy-7-methoxy-naphthalen-2-yl)propan-2-one

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PDB-3hrr:
The Product Template Domain from PksA with Harris Compound Bound

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