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- ChemComp-8PV: N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8PV
NameName: N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide

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Chemical information

Composition
Formula: C22H20N6O / Number of atoms: 49 / Formula weight: 384.434 / Formal charge: 0
Others

5uvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8PV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UVC
History
Create componentFeb 27, 2017
Initial releaseJul 26, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4
CACTVS 3.385O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)

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InChIKey

InChI 1.03XWJOKKXDMHSILW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
OpenEye OEToolkits 2.0.6~{N}-(phenylmethyl)-3-[(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)methylamino]benzamide

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PDB entries

Showing all 1 items

PDB-5uvc:
Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure

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