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- ChemComp-WWX: 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WWX
NameName: 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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Chemical information

Composition
Formula: C22H21F3N2O6S2 / Number of atoms: 56 / Formula weight: 530.537 / Formal charge: 0
Others

4qiy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WWX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QIY
History
Create componentJun 16, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01O=S(=O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2ccccc2)S(=O)(=O)N)CCO
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

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InChI

InChI 1.03InChI=1S/C22H21F3N2O6S2/c23-15-16(24)22(34(30,31)12-11-28)19(17(25)21(15)35(26,32)33)27-18(13-7-3-1-4-8-13)20(29)14-9-5-2-6-10-14/h1-10,18,20,27-29H,11-12H2,(H2,26,32,33)/t18-,20+/m1/s1

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InChIKey

InChI 1.03ZOZJONWJZVJBCD-QUCCMNQESA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
OpenEye OEToolkits 1.7.62,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1R,2S)-2-oxidanyl-1,2-diphenyl-ethyl]amino]benzenesulfonamide

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PDB entries

Showing all 4 items

PDB-4qiy:
Crystal structure of human carbonic anhydrase isozyme II with inhibitor

PDB-4qiz:
Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor

PDB-4qj0:
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor

PDB-6yh9:
Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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