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- ChemComp-31J: 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31J
NameName: 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one

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Chemical information

Composition
Formula: C17H22O6 / Number of atoms: 45 / Formula weight: 322.353 / Formal charge: 0
Others

4pl3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PL3
History
Create componentMay 19, 2014
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
CACTVS 3.385COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
OpenEye OEToolkits 1.9.2Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O

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SMILES CANONICAL

CACTVS 3.385COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
OpenEye OEToolkits 1.9.2Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O

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InChI

InChI 1.03InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3

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InChIKey

InChI 1.03CREFVEORJKJSQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
OpenEye OEToolkits 1.9.26-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-7-oxidanyl-chromen-2-one

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PDB entries

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PDB-4pl3:
Crystal structure of murine IRE1 in complex with MKC9989 inhibitor

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