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- ChemComp-ODG: 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: ODG
NameName: 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

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Chemical information

Composition
Formula: C20H21N5O / Number of atoms: 47 / Formula weight: 347.414 / Formal charge: 0
Others

6pe6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ODG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PE6
History
Create componentJun 20, 2019
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O)CC3)nn4)C#N
CACTVS 3.385O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4

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InChI

InChI 1.03InChI=1S/C20H21N5O/c21-14-18-7-8-19(23-22-18)24-9-11-25(12-10-24)20(26)13-15-1-3-16(4-2-15)17-5-6-17/h1-4,7-8,17H,5-6,9-13H2

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InChIKey

InChI 1.03CXSADKGUEBUMLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
OpenEye OEToolkits 2.0.76-[4-[2-(4-cyclopropylphenyl)ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-6pe6:
PANK3 complex structure with compound PZ-3022

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