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- ChemComp-IWR: 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-metha... -

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Basic information

EntryDatabase: PDB chemical components / ID: IWR
NameName: 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Synonyms: 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide

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Chemical information

Composition
Formula: C25H19N3O3 / Number of atoms: 50 / Formula weight: 409.437 / Formal charge: 0
Others

3ua9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UA9
History
Create componentNov 3, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
CACTVS 3.370O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O
OpenEye OEToolkits 1.7.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O
OpenEye OEToolkits 1.7.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6

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InChI

InChI 1.03InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+

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InChIKey

InChI 1.03ZGSXEXBYLJIOGF-ALFLXDJESA-N

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PDB entries

Showing all 1 items

PDB-3ua9:
Crystal structure of human tankyrase 2 in complex with a selective inhibitor

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