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- ChemComp-Y58: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y58
NameName: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol

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Chemical information

Composition
Formula: C20H27N3O9S2 / Number of atoms: 61 / Formula weight: 517.573 / Formal charge: 0
Others

8pbf

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PBF
History
Create componentJun 12, 2023
Initial releaseNov 8, 2023
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 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O

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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(Sc4ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Sc2cn(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

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InChI

InChI 1.06InChI=1S/C20H27N3O9S2/c24-7-10-14(26)13(23-6-12(21-22-23)33-9-4-2-1-3-5-9)16(28)19(31-10)34-20-18(30)17(29)15(27)11(8-25)32-20/h1-6,10-11,13-20,24-30H,7-8H2/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1

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InChIKey

InChI 1.06ROQDROPGJRNKKP-VTOAZQAJSA-N

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PDB entries

Showing all 1 items

PDB-8pbf:
Galectin-3C in complex with a triazolesulfane derivative

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