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- ChemComp-0CE: 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0CE
NameName: 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one

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Chemical information

Composition
Formula: C28H28N4O2 / Number of atoms: 62 / Formula weight: 452.548 / Formal charge: 0
Others

3l8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0CE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L8P
History
Create componentJan 13, 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

CACTVS 3.352CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7
OpenEye OEToolkits 1.7.0CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)C7CCCCO7

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SMILES CANONICAL

CACTVS 3.352CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[C@@H]7CCCCO7
OpenEye OEToolkits 1.7.0CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)[C@@H]7CCCCO7

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InChI

InChI 1.03InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1

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InChIKey

InChI 1.03JPKZOLAMWIKKME-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-3l8p:
Crystal structure of cytoplasmic kinase domain of Tie2 complexed with inhibitor CEP11207

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