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- ChemComp-BNJ: N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BNJ
NameName: N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C14H16N2O3S2 / Number of atoms: 37 / Formula weight: 324.418 / Formal charge: 0
Others

4qr3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QR3
History
Create componentJul 14, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=C3SC=C(c1cc(ccc1)S(=O)(=O)NC2CCCC2)N3
CACTVS 3.385O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)NC2CCCC2)C3=CSC(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)NC2CCCC2)C3=CSC(=O)N3

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InChI

InChI 1.03InChI=1S/C14H16N2O3S2/c17-14-15-13(9-20-14)10-4-3-7-12(8-10)21(18,19)16-11-5-1-2-6-11/h3-4,7-9,11,16H,1-2,5-6H2,(H,15,17)

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InChIKey

InChI 1.03YNSRHWKJAMIAPD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6N-cyclopentyl-3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4qr3:
Brd4 Bromodomain 1 complex with its novel inhibitors

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