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- ChemComp-LC1: 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LC1
NameName: 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

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Chemical information

Composition
Formula: C10H8N4O2S2 / Number of atoms: 26 / Formula weight: 280.326 / Formal charge: 0
Others

3ffp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LC1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FFP
History
Create componentDec 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=S(=O)(N)c3ccc2c(nc(c1ncsc1)n2)c3
CACTVS 3.341N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3

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InChI

InChI 1.03InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)

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InChIKey

InChI 1.03KGMVTZZDGKDTEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide
OpenEye OEToolkits 1.5.02-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-3ffp:
X ray structure of the complex between carbonic anhydrase II and LC inhibitors

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