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- ChemComp-5N8: 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5N8
NameName: 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

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Chemical information

Composition
Formula: C23H17F5N6O2 / Number of atoms: 53 / Formula weight: 504.412 / Formal charge: 0
Others

5ebt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5N8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EBT
History
Create componentOct 27, 2015
Initial releaseMar 2, 2016
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

CACTVS 3.385C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
OpenEye OEToolkits 2.0.4CC1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
OpenEye OEToolkits 2.0.4C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F

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InChI

InChI 1.03InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1

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InChIKey

InChI 1.03SRNBPLVNLYRSLY-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

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PDB entries

Showing all 1 items

PDB-5ebt:
Tankyrase 1 with Phthalazinone 2

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