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- ChemComp-E38: 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzen... -

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Basic information

EntryDatabase: PDB chemical components / ID: E38
NameName: 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide

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Chemical information

Composition
Formula: C15H11BrClN3O3S2 / Number of atoms: 36 / Formula weight: 460.753 / Formal charge: 0
Others

3m96

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M96
History
Create componentMar 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc3nc2cc(Br)ccc2n3
CACTVS 3.370N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(=O)CSc2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3ccc(Br)cc3n2
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(=O)CSc2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C15H11BrClN3O3S2/c16-9-2-4-11-12(6-9)20-15(19-11)24-7-13(21)8-1-3-10(17)14(5-8)25(18,22)23/h1-6H,7H2,(H,19,20)(H2,18,22,23)

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InChIKey

InChI 1.03ABLVCEKUEJSYQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
OpenEye OEToolkits 1.7.05-[2-[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]ethanoyl]-2-chloro-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3m96:
Crystal structure of human carbonic anhydrase isozyme II with 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide

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