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- ChemComp-28C: 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 28C
NameName: 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol

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Chemical information

Composition
Formula: C14H15N5O / Number of atoms: 35 / Formula weight: 269.302 / Formal charge: 0
Others

4m7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M7B
History
Create componentSep 6, 2013
Initial releaseMar 12, 2014
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 12.01n1nc2c(cc(nn2c1)C)NCCc3ccc(O)cc3
CACTVS 3.385Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1
OpenEye OEToolkits 1.7.6Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1
OpenEye OEToolkits 1.7.6Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3

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InChIKey

InChI 1.03IRYZTIMDNVDWKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
OpenEye OEToolkits 1.7.64-[2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl]phenol

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PDB entries

Showing all 1 items

PDB-4m7b:
Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854

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