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- ChemComp-839: 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 839
NameName: 3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-C]carbazol-6(1H)-yl)propanoic acid

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Chemical information

Composition
Formula: C23H16N2O5 / Number of atoms: 46 / Formula weight: 400.384 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 839
History
Create componentOct 9, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3)c4C(=O)N5)CCC(=O)O
CACTVS 3.341OC(=O)CCn1c2ccc(O)cc2c3c1cc(c4ccccc4)c5C(=O)NC(=O)c35
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4n3CCC(=O)O)O)c5c2C(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCn1c2ccc(O)cc2c3c1cc(c4ccccc4)c5C(=O)NC(=O)c35
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4n3CCC(=O)O)O)c5c2C(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)

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InChIKey

InChI 1.03JDARUOOLJCFUOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid
OpenEye OEToolkits 1.5.03-(9-hydroxy-1,3-dioxo-4-phenyl-pyrrolo[3,4-c]carbazol-6-yl)propanoic acid

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PDB entries

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PDB-2in6:
Wee1 kinase complex with inhibitor PD311839

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