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- ChemComp-330: 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 330
NameName: 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione

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Chemical information

Composition
Formula: C24H20N2O5 / Number of atoms: 51 / Formula weight: 416.426 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 330
History
Create componentOct 20, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO
CACTVS 3.341COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25
OpenEye OEToolkits 1.5.0COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25
OpenEye OEToolkits 1.5.0COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

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InChIKey

InChI 1.03AOGOZJCRIFBTTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.09-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione

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PDB entries

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PDB-2io6:
Wee1 kinase complexed with inhibitor PD330961

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