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- ChemComp-JC7: N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: JC7
NameName: N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide

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Chemical information

Composition
Formula: C22H25F3N2O8S / Number of atoms: 61 / Formula weight: 534.503 / Formal charge: 0
Others

6maw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MAW
History
Create componentAug 29, 2018
Initial releaseSep 4, 2019
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 12.01c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O

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InChI

InChI 1.03InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03RPOJFLNPFLSKOB-QNDFHXLGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2-[2-[3-(methylsulfonylamino)phenyl]-3-(trifluoromethyl)phenoxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6maw:
F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[S-methyl-6-(trifluoromethyl)-[1,1'-biphenyl]-3'-yl]oxy}oxan-3-yl]acetamide

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