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- ChemComp-2IW: 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: 2IW
NameName: 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide
Synonyms: IWR-2

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Chemical information

Composition
Formula: C26H21N3O3 / Number of atoms: 53 / Formula weight: 423.463 / Formal charge: 0
Others

4dvi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2IW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DVI
History
Create componentMar 6, 2012
Modify synonymsMar 1, 2021
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

ACDLabs 12.01O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
CACTVS 3.370Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O)cccc12
OpenEye OEToolkits 1.7.6Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6

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SMILES CANONICAL

CACTVS 3.370Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12
OpenEye OEToolkits 1.7.6Cc1ccnc2c1cccc2NC(=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/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

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InChIKey

InChI 1.03BLPUCTSDPCUHQQ-NEAWWFDSSA-N

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PDB entries

Showing all 1 items

PDB-4dvi:
Crystal structure of Tankyrase 1 with IWR2

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