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- ChemComp-6YQ: 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YQ
NameName: 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide

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Chemical information

Composition
Formula: C15H12ClN3O3S / Number of atoms: 35 / Formula weight: 349.792 / Formal charge: 0
Others

5ll9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6YQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LL9
History
Create componentJul 27, 2016
Initial releaseAug 16, 2017
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

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
OpenEye OEToolkits 2.0.5c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
OpenEye OEToolkits 2.0.5c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)

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InChIKey

InChI 1.03SWJLGRBJIPSPCI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide

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PDB entries

Showing all 2 items

PDB-5ll9:
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide

PDB-5lla:
Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide

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