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- ChemComp-H3H: 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: H3H
NameName: 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine

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Chemical information

Composition
Formula: C20H19N3O2 / Number of atoms: 44 / Formula weight: 333.384 / Formal charge: 0
Others

6i5k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H3H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I5K
History
Create componentNov 14, 2018
Initial releaseJan 9, 2019
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 3.385CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.6CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.6CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C20H19N3O2/c1-13(2)25-16-6-4-5-14(9-16)17-12-24-19-8-7-18(22-20(17)19)15-10-21-23(3)11-15/h4-13H,1-3H3

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InChIKey

InChI 1.03QSJHQGFGDSZWSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine

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PDB entries

Showing all 1 items

PDB-6i5k:
Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h)

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