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- ChemComp-A19: 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: A19
NameName: 5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C13H9BrClNO4S / Number of atoms: 30 / Formula weight: 390.637 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: A19
History
Create componentMar 9, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / 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 10.04Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
CACTVS 3.341OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl

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InChI

InChI 1.03InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

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InChIKey

InChI 1.03JDVLYAYDIMUAAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.5.05-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoic acid

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PDB entries

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PDB-2ga2:
h-MetAP2 complexed with A193400

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