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- ChemComp-22E: 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 22E
NameName: 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate

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Chemical information

Composition
Formula: C24H18N2O3 / Number of atoms: 47 / Formula weight: 382.411 / Formal charge: 0
Others

4aw2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AW2
History
Create componentMay 31, 2012
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(Oc4cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)c5ccccc5
CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[CH]15)C
OpenEye OEToolkits 1.7.6CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)C
OpenEye OEToolkits 1.7.6CC1=C2c3cc(ccc3N=C2C(=C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,25,27)/t21-/m0/s1

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InChIKey

InChI 1.03WTDCOWKJENHJKG-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11aS)-5,11-dimethyl-1-oxo-2,11a-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate
OpenEye OEToolkits 1.7.6(5,11-dimethyl-1-oxidanylidene-2,11a-dihydropyrido[4,3-b]carbazol-9-yl) benzoate

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PDB entries

Showing all 1 items

PDB-4aw2:
Crystal structure of CDC42 binding protein kinase alpha (MRCK alpha)

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