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- ChemComp-91V: N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91V
NameName: N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C27H32N6O / Number of atoms: 66 / Formula weight: 456.583 / Formal charge: 0
Others

5v7t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V7T
History
Create componentMar 27, 2017
Initial releaseMay 3, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
CACTVS 3.385C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4

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SMILES CANONICAL

CACTVS 3.385C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4

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InChI

InChI 1.03InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)

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InChIKey

InChI 1.03VPJWDMCKSJWQSU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits 2.0.6~{N}-[4-[4-(diphenylmethyl)oxypiperidin-1-yl]butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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PDB entries

Showing all 1 items

PDB-5v7t:
crystal structure of PARP14 bound to N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine inhibitor

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