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- ChemComp-BOS: N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: BOS
NameName: N-[4-(aminosulfonyl)phenyl]-2-mercaptobenzamide

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Chemical information

Composition
Formula: C13H12N2O3S2 / Number of atoms: 32 / Formula weight: 308.376 / Formal charge: 0
Others

2hd6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOS / Model coordinates PDB-ID: 2HD6
History
Create componentJun 23, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / 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=C(c1ccccc1S)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S

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InChI

InChI 1.03InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)

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InChIKey

InChI 1.03MRLVIVXGUGNENL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
OpenEye OEToolkits 1.5.0N-(4-sulfamoylphenyl)-2-sulfanyl-benzamide

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PDB entries

Showing all 1 items

PDB-2hd6:
Crystal structure of the human carbonic anhydrase II in complex with a hypoxia-activatable sulfonamide.

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