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- ChemComp-KOQ: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: KOQ
NameName: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C20H26FN3O9S / Number of atoms: 60 / Formula weight: 503.499 / Formal charge: 0
Others

6rzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KOQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RZH
History
Create componentJun 13, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)F

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)F

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InChI

InChI 1.03InChI=1S/C20H26FN3O9S/c21-9-3-1-8(2-4-9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1

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InChIKey

InChI 1.03GENRCHHKNABMLO-CPMKIQJPSA-N

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PDB entries

Showing all 1 items

PDB-6rzh:
Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative

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