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- ChemComp-8KX: 3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KX
NameName: 3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

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Chemical information

Composition
Formula: C21H12F3NO6S / Number of atoms: 44 / Formula weight: 463.383 / Formal charge: 0
Others

5y2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y2I
History
Create componentJul 27, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / PubChem / PubChem_TPharma / 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

CACTVS 3.385Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H

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InChIKey

InChI 1.03XKVNBCMGEUDKNP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5y2i:
Phosphoglycerate mutase 1 (PGAM1) complexed with its inhibitor PGMI-004A

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