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- ChemComp-XZ2: 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZ2
NameName: 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide

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Chemical information

Composition
Formula: C17H16ClFN2O5S / Number of atoms: 43 / Formula weight: 414.836 / Formal charge: 0
Others

4be2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XZ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BE2
History
Create componentOct 8, 2012
Initial releaseOct 26, 2012
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=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C
CACTVS 3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O

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SMILES CANONICAL

CACTVS 3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O

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InChI

InChI 1.03InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3

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InChIKey

InChI 1.03AUHJAAAKTCEGOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
OpenEye OEToolkits 1.7.62-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-6,7-bis(oxidanyl)-1-oxidanylidene-3H-isoindole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-4be2:
PFV intasome with inhibitor XZ-259

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