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- ChemComp-WK5: 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WK5
NameName: 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine

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Chemical information

Composition
Formula: C20H18NO4 / Number of atoms: 43 / Formula weight: 336.361 / Formal charge: 0
Others

8p1w

Type: non-polymer / PDB classification: HETAIN / Three letter code: WK5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P1W
History
Create componentMay 16, 2023
Initial releaseAug 30, 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

CACTVS 3.385COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n]2O
OpenEye OEToolkits 2.0.7CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2c3c(oc4ccc(OC)cc34)cc(C)[n]2O
OpenEye OEToolkits 2.0.7CC1=Cc2c(c3cc(ccc3o2)OC)C(=[N]1O)c4ccc(cc4)OC

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InChI

InChI 1.06InChI=1S/C20H18NO4/c1-12-10-18-19(16-11-15(24-3)8-9-17(16)25-18)20(21(12)22)13-4-6-14(23-2)7-5-13/h4-11,22H,1-3H3

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InChIKey

InChI 1.06KFTZMBXBOCZEMA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8p1w:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591

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