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- ChemComp-U2K: 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: U2K
NameName: 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone

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Chemical information

Composition
Formula: C16H15N3O2 / Number of atoms: 36 / Formula weight: 281.309 / Formal charge: 0
Others

7bld

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BLD
History
Create componentJan 19, 2021
Initial releaseMar 2, 2022
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(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34
OpenEye OEToolkits 2.0.7Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34
OpenEye OEToolkits 2.0.7Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C

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InChI

InChI 1.03InChI=1S/C16H15N3O2/c1-10-15(16-19(17-10)7-8-21-16)13-9-18(11(2)20)14-6-4-3-5-12(13)14/h3-6,9H,7-8H2,1-2H3

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InChIKey

InChI 1.03RVHAVBXZRUCGCC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bld:
BAZ2A bromodomain in complex with compound UZH23

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