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- ChemComp-2Q8: 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Q8
NameName: 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide

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Chemical information

Composition
Formula: C21H25N3O2 / Number of atoms: 51 / Formula weight: 351.442 / Formal charge: 0
Others

4o04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Q8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O04
History
Create componentJan 7, 2014
Initial releaseDec 24, 2014
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 12.01O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc4
CACTVS 3.385CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.7.6CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.7.6CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C

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InChI

InChI 1.03InChI=1S/C21H25N3O2/c1-21(2)10-16-19(18(25)11-21)15-8-9-23(3)12-17(15)24(16)14-6-4-13(5-7-14)20(22)26/h4-7H,8-12H2,1-3H3,(H2,22,26)

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InChIKey

InChI 1.03SMJJAAHWGIEVIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
OpenEye OEToolkits 1.7.64-(2,7,7-trimethyl-5-oxidanylidene-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4o04:
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease

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