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- ChemComp-A9N: N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-B... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9N
NameName: N-cycloprop-2-en-1-yl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide

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Chemical information

Composition
Formula: C15H16N2O3S / Number of atoms: 37 / Formula weight: 304.364 / Formal charge: 0
Others

4a9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9N
History
Create componentNov 26, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C

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InChI

InChI 1.03InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3

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InChIKey

InChI 1.03JZWYJVCNMUUCMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(cycloprop-2-en-1-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
OpenEye OEToolkits 1.9.2N-cycloprop-2-en-1-yl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4a9n:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide

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