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- ChemComp-MB9: (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboli... -

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Basic information

EntryDatabase: PDB chemical components / ID: MB9
NameName: (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

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Chemical information

Composition
Formula: C17H17ClN4O / Number of atoms: 40 / Formula weight: 328.796 / Formal charge: 0
Others

3cy2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MB9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CY2
History
Create componentMay 1, 2008
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 10.04Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
CACTVS 3.341Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
OpenEye OEToolkits 1.5.0Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.341Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13
OpenEye OEToolkits 1.5.0Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl

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InChI

InChI 1.03InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1

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InChIKey

InChI 1.03LPFQFJAOMCGYCP-GFCCVEGCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3cy2:
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II

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