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- ChemComp-TIY: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one -

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Basic information

EntryDatabase: PDB chemical components / ID: TIY
NameName: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one / Synonyms: Purpurogallin

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Chemical information

Composition
Formula: C11H8O5 / Number of atoms: 24 / Formula weight: 220.178 / Formal charge: 0
Others

3tiy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TIY
History
Create componentAug 30, 2011
Modify synonymsJul 17, 2013
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 12.01O=C2c1c(O)c(O)c(O)cc1C=CC=C2O
CACTVS 3.370OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
OpenEye OEToolkits 1.7.6c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O

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SMILES CANONICAL

CACTVS 3.370OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
OpenEye OEToolkits 1.7.6c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O

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InChI

InChI 1.03InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

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InChIKey

InChI 1.03WDGFFVCWBZVLCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
OpenEye OEToolkits 1.7.62,3,4,6-tetrakis(oxidanyl)benzo[7]annulen-5-one

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PDB entries

Showing all 4 items

PDB-3tiy:
CDK2 in complex with NSC 35676

PDB-4g2o:
Human Thymidylate Synthase M190K with bound Purpurogallin

PDB-4gd7:
Wild-Type Human Thymidylate Synthase with bound Purpurogallin

PDB-6fl8:
Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with purpurogallin and ADP

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