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- ChemComp-CL3: N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: CL3
NameName: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-B]pyridazin-3-yl)phenyl]acetamide

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Chemical information

Composition
Formula: C20H17N5O / Number of atoms: 43 / Formula weight: 343.382 / Formal charge: 0
Others

1y2g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CL3 / Model coordinates PDB-ID: 1Y2G
History
Create componentDec 6, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc3)c4)C)C
CACTVS 3.341CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

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InChIKey

InChI 1.03ALBWBHNFOJJMCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
OpenEye OEToolkits 1.5.0N-methyl-N-[3-(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1y2g:
Crystal STructure of ZipA in complex with an inhibitor

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