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- ChemComp-3DX: 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3DX
NameName: 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

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Chemical information

Composition
Formula: C22H20N6 / Number of atoms: 48 / Formula weight: 368.434 / Formal charge: 0
Others

4qyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3DX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QYH
History
Create componentJul 30, 2014
Initial releaseDec 17, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N

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InChI

InChI 1.03InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)

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InChIKey

InChI 1.03PVRJSOWSQUNARV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-4qyh:
CHK1 kinase domain in complex with diazacarbazole GNE-783

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