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- ChemComp-L5G: 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5G
NameName: 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

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Chemical information

Composition
Formula: C22H17N5O2 / Number of atoms: 46 / Formula weight: 383.403 / Formal charge: 0
Others

3cd8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CD8
History
Create componentMar 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
CACTVS 3.341COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

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InChIKey

InChI 1.03HEAIZQNMNCHNFD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
OpenEye OEToolkits 1.5.07-methoxy-4-[(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)methoxy]quinoline

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PDB entries

Showing all 1 items

PDB-3cd8:
X-ray Structure of c-Met with triazolopyridazine Inhibitor.

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