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- ChemComp-9TF: Purpurin -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TF
NameName: Purpurin

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Chemical information

Composition
Formula: C14H8O5 / Number of atoms: 27 / Formula weight: 256.21 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9TF / Ideal coordinates details: Corina
History
Create componentJul 27, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / 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 12.01c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
CACTVS 3.385Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

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InChIKey

InChI 1.03BBNQQADTFFCFGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2,4-trihydroxyanthracene-9,10-dione
OpenEye OEToolkits 2.0.61,2,4-tris(oxidanyl)anthracene-9,10-dione

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PDB entries

Showing all 3 items

PDB-6aar:
Crystal structure of DAPK1 in complex with purpurin

PDB-6max:
Crystal structure of Ribonuclease P protein from Thermotoga maritima in complex with purpurin

PDB-7dt6:
Crystal structure of V30M mutated transthyretin in complex with purpurin

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