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- ChemComp-EMH: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMH
NameName: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

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Chemical information

Composition
Formula: C30H34N4O2 / Number of atoms: 70 / Formula weight: 482.617 / Formal charge: 0
Others

3aox

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AOX
History
Create componentOct 26, 2010
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 12.01N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C
CACTVS 3.370CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
OpenEye OEToolkits 1.7.0CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C

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SMILES CANONICAL

CACTVS 3.370CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
OpenEye OEToolkits 1.7.0CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C

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InChI

InChI 1.03InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

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InChIKey

InChI 1.03KDGFLJKFZUIJMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
OpenEye OEToolkits 1.7.09-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-3aox:
X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802

PDB-5xv7:
SRPK1 in complex with Alectinib

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