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- ChemComp-4N5: 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4N5
NameName: 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone

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Chemical information

Composition
Formula: C16H13ClN4O3S / Number of atoms: 38 / Formula weight: 376.817 / Formal charge: 0
Others

4xz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XZ0
History
Create componentApr 19, 2015
Initial releaseJun 17, 2015
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 12.01CC(c1cccc(c1)n2c(nnn2)S(Cc3cccc(c3)Cl)(=O)=O)=O
CACTVS 3.385CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(=O)Cc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1cccc(c1)n2nnnc2[S](=O)(=O)Cc3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CC(=O)c1cccc(c1)n2c(nnn2)S(=O)(=O)Cc3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C16H13ClN4O3S/c1-11(22)13-5-3-7-15(9-13)21-16(18-19-20-21)25(23,24)10-12-4-2-6-14(17)8-12/h2-9H,10H2,1H3

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InChIKey

InChI 1.03VMFCIDSTIJTUES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
OpenEye OEToolkits 1.9.21-[3-[5-[(3-chlorophenyl)methylsulfonyl]-1,2,3,4-tetrazol-1-yl]phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-4xz0:
ZAP-70-tSH2:compound-A complex

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