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- ChemComp-T9D: 5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: T9D
NameName: 5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one

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Chemical information

Composition
Formula: C18H17F3N4O2 / Number of atoms: 44 / Formula weight: 378.348 / Formal charge: 0
Others

6w65

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W65
History
Create componentMar 17, 2020
Initial releaseOct 7, 2020
External linksUniChem / ChemSpider / 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 12.01C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c3)OC4CCNCC4)C(F)(F)F
CACTVS 3.385FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2
OpenEye OEToolkits 2.0.7c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2
OpenEye OEToolkits 2.0.7c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-1-2-14(7-12(11)10-25)27-13-3-5-22-6-4-13/h1-2,7-10,13,22H,3-6H2,(H,24,26)

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InChIKey

InChI 1.03DPAMCOKMVSYBNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.74-(5-piperidin-4-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1~{H}-pyridazin-6-one

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PDB entries

Showing all 1 items

PDB-6w65:
Human PARP16 in complex with RBN010860

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