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- ChemComp-2N6: 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2N6
NameName: 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C16H14N4S / Number of atoms: 35 / Formula weight: 294.374 / Formal charge: 0
Others

4fcq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2N6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FCQ
History
Create componentJun 6, 2012
Initial releaseOct 19, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
CACTVS 3.370CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N

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SMILES CANONICAL

CACTVS 3.370CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N

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InChI

InChI 1.03InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)

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InChIKey

InChI 1.03LXUVFEGNZXPXCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.7.64-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4fcq:
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization

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