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- ChemComp-BV9: 4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BV9
NameName: 4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide

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Chemical information

Composition
Formula: C16H14N4O / Number of atoms: 35 / Formula weight: 278.309 / Formal charge: 0
Others

6jlr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BV9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JLR
History
Create componentMar 13, 2019
Initial releaseFeb 12, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Cn1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cc(cnc2)c3ccc(cc3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cc(cnc2)c3ccc(cc3)C(=O)N

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InChI

InChI 1.03InChI=1S/C16H14N4O/c1-20-10-15(9-19-20)14-6-13(7-18-8-14)11-2-4-12(5-3-11)16(17)21/h2-10H,1H3,(H2,17,21)

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InChIKey

InChI 1.03MUFGPGISRVJPDN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jlr:
Crystal structure of wild type MNK2 in complex with inhibitor

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