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- ChemComp-ET8: 3-phenyl-5-(pyridin-4-yl)-1H-indazole -

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Basic information

EntryDatabase: PDB chemical components / ID: ET8
NameName: 3-phenyl-5-(pyridin-4-yl)-1H-indazole

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Chemical information

Composition
Formula: C18H13N3 / Number of atoms: 34 / Formula weight: 271.316 / Formal charge: 0
Others

6cjh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ET8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CJH
History
Create componentFeb 27, 2018
Initial releaseMay 9, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4
CACTVS 3.385[nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c3cc(ccc3[nH]n2)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385[nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c3cc(ccc3[nH]n2)c4ccncc4

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InChI

InChI 1.03InChI=1S/C18H13N3/c1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13/h1-12H,(H,20,21)

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InChIKey

InChI 1.03JSIJZTBLHULTDZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-phenyl-5-(pyridin-4-yl)-1H-indazole
OpenEye OEToolkits 2.0.63-phenyl-5-pyridin-4-yl-1~{H}-indazole

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PDB entries

Showing all 1 items

PDB-6cjh:
Co-crystal structure of MNK2 in complex with an inhibitor

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