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- ChemComp-P7K: (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthrace... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7K
NameName: (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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Chemical information

Composition
Formula: C20H16O5 / Number of atoms: 41 / Formula weight: 336.338 / Formal charge: 0
Others

6yq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: P7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQ0
History
Create componentApr 16, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
OpenEye OEToolkits 2.0.7CC1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c12
OpenEye OEToolkits 2.0.7C[C@]1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O

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InChI

InChI 1.03InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1

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InChIKey

InChI 1.03XZLGWJORNHETKI-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-6yq0:
Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis

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