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- ChemComp-J4D: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]su... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4D
NameName: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea

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Chemical information

Composition
Formula: C13H6F5N4O8S / Number of atoms: 37 / Formula weight: 473.266 / Formal charge: 0
Others

6ecz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ECZ
History
Create componentAug 9, 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

CACTVS 3.385Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N](=O)=O)[S](=O)(=O)[N](O)=O
OpenEye OEToolkits 2.0.6c1c(cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)N(=O)=O)S(=O)(=O)[N](=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N](=O)=O)[S](=O)(=O)[N](O)=O
OpenEye OEToolkits 2.0.6c1c(cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)N(=O)=O)S(=O)(=O)[N](=O)O

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InChI

InChI 1.03InChI=1S/C13H6F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H,27,28)(H2,19,20,24)

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InChIKey

InChI 1.03OTJPTVGRVTVHBI-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6ecz:
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-6eeh:
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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