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- ChemComp-T83: 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: T83
NameName: 7-hydroxy-6-methoxy-2H-1-benzopyran-2-one

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Chemical information

Composition
Formula: C10H8O4 / Number of atoms: 22 / Formula weight: 192.168 / Formal charge: 0
Others

8dqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: T83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DQP
History
Create componentJul 20, 2022
Initial releaseJan 11, 2023
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 12.01COc1cc2C=CC(=O)Oc2cc1O
CACTVS 3.385COc1cc2C=CC(=O)Oc2cc1O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1O)OC(=O)C=C2

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SMILES CANONICAL

CACTVS 3.385COc1cc2C=CC(=O)Oc2cc1O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1O)OC(=O)C=C2

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InChI

InChI 1.06InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

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InChIKey

InChI 1.06RODXRVNMMDRFIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-hydroxy-6-methoxy-2H-1-benzopyran-2-one
OpenEye OEToolkits 2.0.76-methoxy-7-oxidanyl-chromen-2-one

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PDB entries

Showing all 4 items

PDB-8dqp:
Crystal structure of Arabidopsis thaliana COSY in complex with scopoletin

PDB-8j2v:
Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin

PDB-9j9k:
Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin and UDP2F glucose

PDB-9lrj:
Glucosyl transferase NbUGT72AY1 co-crystallized with Scopoletin and UDP2Fglucose in the presence of retinol

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