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- ChemComp-ADL: (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ADL
NameName: (1,8-dihydroxy-9-oxo-9,10-dihydro-anthracen-2-yl)-acetic acid
Synonyms: ACETYL DITHRANOL

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Chemical information

Composition
Formula: C16H12O5 / Number of atoms: 33 / Formula weight: 284.263 / Formal charge: 0
Others

1n5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADL / Model coordinates PDB-ID: 1N5S
History
Create componentDec 12, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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=C(O)Cc3c(O)c2C(=O)c1c(O)cccc1Cc2cc3
CACTVS 3.341OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2

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InChI

InChI 1.03InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

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InChIKey

InChI 1.03IXLRLZOYKJERRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1,8-dihydroxy-9-oxo-9,10-dihydroanthracen-2-yl)acetic acid
OpenEye OEToolkits 1.5.02-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)ethanoic acid

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PDB entries

Showing all 1 items

PDB-1n5s:
Crystal structure of a Monooxygenase from the gene ActVA-Orf6 of Streptomyces coelicolor in complex with the ligand Acetyl Dithranol

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