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- ChemComp-1EL: 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EL
NameName: 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one

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Chemical information

Composition
Formula: C17H14N2O2 / Number of atoms: 35 / Formula weight: 278.305 / Formal charge: 0
Others

3owj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OWJ
History
Create componentSep 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C1N=CCc2c1c(c4c(c2C)nc3ccc(O)cc34)C
CACTVS 3.370Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34
OpenEye OEToolkits 1.7.0Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=CC2

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SMILES CANONICAL

CACTVS 3.370Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34
OpenEye OEToolkits 1.7.0Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=CC2

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InChI

InChI 1.03InChI=1S/C17H14N2O2/c1-8-11-5-6-18-17(21)15(11)9(2)14-12-7-10(20)3-4-13(12)19-16(8)14/h3-4,6-7,19-20H,5H2,1-2H3

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InChIKey

InChI 1.03BYVREUYOPILHPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one
OpenEye OEToolkits 1.7.09-hydroxy-5,11-dimethyl-4,6-dihydropyrido[4,3-b]carbazol-1-one

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PDB entries

Showing all 1 items

PDB-3owj:
Human CK2 catalytic domain in complex with a pyridocarbazole derivative inhibitor

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