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- ChemComp-2XS: 4-[(3aR,4R,7S,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: 2XS
NameName: 4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-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

4oa7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OA7
History
Create componentApr 8, 2014
Initial releaseJan 7, 2015
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / PubChem / SureChEMBL / 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 3.385O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O
OpenEye OEToolkits 1.7.6c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6C[C@@H](C=C6)[C@@H]5C4=O
OpenEye OEToolkits 1.7.6c1cc2cccnc2c(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-BTYSMDAFSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4oa7:
Crystal structure of Tankyrase1 in complex with IWR1

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