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- ChemComp-7CP: (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[bet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CP
NameName: (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

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Chemical information

Composition
Formula: C18H18Cl2N4O / Number of atoms: 43 / Formula weight: 377.268 / Formal charge: 0
Others

3bhy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BHY
History
Create componentNov 30, 2007
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 10.04N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3
CACTVS 3.341CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N
OpenEye OEToolkits 1.5.0Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.341CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N
OpenEye OEToolkits 1.5.0Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1

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InChIKey

InChI 1.03XGUIMGJMQKZRGM-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
OpenEye OEToolkits 1.5.0(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile

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PDB entries

Showing all 2 items

PDB-3bhy:
Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with a beta-carboline ligand

PDB-3cxw:
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I

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