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- ChemComp-P9M: N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: P9M
NameName: N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C17H22N2O3S / Number of atoms: 45 / Formula weight: 334.433 / Formal charge: 0
Others

4a9m

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9M
History
Create componentNov 26, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Nikkaji / 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 12.01O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C

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InChI

InChI 1.03InChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3

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InChIKey

InChI 1.03YTFPNQZFSVSZGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4a9m:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide

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