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- ChemComp-89E: 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 89E
NameName: 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole

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Chemical information

Composition
Formula: C15H11N3 / Number of atoms: 29 / Formula weight: 233.268 / Formal charge: 0
Others

1jvp

LIG

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JVP / Replaces: LIG
History
Create componentSep 13, 2021
Initial releaseSep 22, 2021
Other modificationOct 22, 2021
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

ACDLabs 12.01c1cc2c(Cc3c2n[NH]c3c2ccncc2)cc1
CACTVS 3.385C1c2ccccc2c3n[nH]c(c13)c4ccncc4
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4

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SMILES CANONICAL

CACTVS 3.385C1c2ccccc2c3n[nH]c(c13)c4ccncc4
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4

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InChI

InChI 1.03InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

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InChIKey

InChI 1.03NHOACLCXCKJMAK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8aP)-3-(pyridin-4-yl)-2,4-dihydroindeno[1,2-c]pyrazole
OpenEye OEToolkits 2.0.73-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole

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PDB entries

Showing all 1 items

PDB-1jvp:
Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365

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