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- ChemComp-J3V: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3V
NameName: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C14H11F3N4O6S / Number of atoms: 39 / Formula weight: 420.321 / Formal charge: 0
Others

6ebe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EBE
History
Create componentAug 7, 2018
Initial releaseNov 28, 2018
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

ACDLabs 12.01c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(=O)N)N(=O)=O)O)=O
CACTVS 3.385N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)19-13(23)20-10-5-9(28(18,26)27)6-11(12(10)22)21(24)25/h1-6,22H,(H2,18,26,27)(H2,19,20,23)

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InChIKey

InChI 1.03QAQNAMKVJZAGRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.61-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)-3-[4-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 3 items

PDB-6ebe:
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.

PDB-6eda:
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.

PDB-6eea:
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.

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