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- ChemComp-B2K: 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: B2K
NameName: 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine

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Chemical information

Composition
Formula: C12H13N3O2S / Number of atoms: 31 / Formula weight: 263.316 / Formal charge: 0
Others

3b25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B25
History
Create componentAug 2, 2011
External linksUniChem / ChemSpider / BindingDB / CompTox / Nikkaji / PubChem / 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 12.01O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C

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InChI

InChI 1.03InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)

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InChIKey

InChI 1.03XUOYIZBDMDPDEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.24-methyl-6-(4-methylphenyl)sulfonyl-pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3b25:
Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194

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