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- ChemComp-BU6: 5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BU6
NameName: 5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C14H16ClFN4O2S / Number of atoms: 39 / Formula weight: 358.819 / Formal charge: 0
Others

4bvd

Type: non-polymer / PDB classification: HETAIN / Three letter code: BU6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BVD
History
Create componentJun 25, 2013
Initial releaseJul 16, 2014
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 12.01Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3
CACTVS 3.385Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F

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InChI

InChI 1.03InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2

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InChIKey

InChI 1.03XMUAZEINLRUFHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-2-fluoro-N-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.25-chloranyl-2-fluoranyl-N-(1-piperidin-4-ylpyrazol-4-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4bvd:
Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV.

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