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- ChemComp-7X5: N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7X5
NameName: N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C18H15ClN4O4S / Number of atoms: 43 / Formula weight: 418.854 / Formal charge: 0
Others

2vwy

Type: non-polymer / Three letter code: 7X5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VWY
History
Create componentJun 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C
CACTVS 3.341C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl

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InChI

InChI 1.03InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)

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InChIKey

InChI 1.03QTFCKBFCXDAZIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-2vwy:
ephB4 kinase domain inhibitor complex

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