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- ChemComp-X9T: (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)o... -

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Basic information

EntryDatabase: PDB chemical components / ID: X9T
NameName: (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one

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Chemical information

Composition
Formula: C22H20ClN5O3 / Number of atoms: 51 / Formula weight: 437.879 / Formal charge: 0
Others

8f1c

Type: non-polymer / PDB classification: HETAIN / Three letter code: X9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F1C
History
Create componentNov 8, 2022
Initial releaseOct 25, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
CACTVS 3.385Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
OpenEye OEToolkits 2.0.7Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
OpenEye OEToolkits 2.0.7Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O

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InChI

InChI 1.06InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)

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InChIKey

InChI 1.06MLPMJBILCUWBJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
OpenEye OEToolkits 2.0.79-[5-chloranyl-6-[(3,3-dimethyl-2~{H}-1-benzofuran-4-yl)oxy]-4-methyl-pyridin-3-yl]-2-methyl-7~{H}-purin-8-one

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PDB entries

Showing all 1 items

PDB-8f1c:
Voltage-gated potassium channel Kv3.1 with novel positive modulator (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one (compound 4)

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