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- ChemComp-BNK: 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: BNK
NameName: 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C14H15ClN2O3S2 / Number of atoms: 37 / Formula weight: 358.864 / Formal charge: 0
Others

4qr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QR4
History
Create componentJul 14, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / 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(c(Cl)cc1)S(=O)(=O)NC2CCCC2)N3
CACTVS 3.385Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl

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InChI

InChI 1.03InChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18)

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InChIKey

InChI 1.03PBWTZCXFWIEPCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.62-chloranyl-N-cyclopentyl-5-(2-oxidanylidene-3H-1,3-thiazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4qr4:
Brd4 Bromodomain 1 complex with its novel inhibitors

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