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- ChemComp-LL1: 3-pyridin-4-yl-1H-indazole -

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Basic information

EntryDatabase: PDB chemical components / ID: LL1
NameName: 3-pyridin-4-yl-1H-indazole

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Chemical information

Composition
Formula: C12H9N3 / Number of atoms: 24 / Formula weight: 195.22 / Formal charge: 0
Others

3dne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DNE
History
Create componentJul 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / ZINC / 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 10.04n2c(c1ccccc1n2)c3ccncc3
CACTVS 3.341[nH]1nc(c2ccncc2)c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(n[nH]2)c3ccncc3

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SMILES CANONICAL

CACTVS 3.341[nH]1nc(c2ccncc2)c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(n[nH]2)c3ccncc3

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InChI

InChI 1.03InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

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InChIKey

InChI 1.03MSRXUUDVRNWSTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-pyridin-4-yl-1H-indazole
OpenEye OEToolkits 1.5.03-pyridin-4-yl-1H-indazole

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PDB entries

Showing all 1 items

PDB-3dne:
cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24

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