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- ChemComp-P8G: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8G
NameName: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl) ...Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol

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Chemical information

Composition
Formula: C25H40N6O16 / Number of atoms: 87 / Formula weight: 680.616 / Formal charge: 0
Others

6q0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q0Q
History
Create componentAug 6, 2019
Initial releaseApr 29, 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 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3O)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)OCc4cn(nn4)C5C(C(C(C(O5)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cn(nn4)[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3O)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OCc4cn(nn4)[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C25H40N6O16/c1-42-25-20(41)22(16(37)13(6-34)47-25)44-8-10-3-31(29-27-10)24-19(40)21(15(36)12(5-33)46-24)43-7-9-2-30(28-26-9)23-18(39)17(38)14(35)11(4-32)45-23/h2-3,11-25,32-41H,4-8H2,1H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1

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InChIKey

InChI 1.03ZQXDLGAORGHMLS-LZGLEUEQSA-N

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PDB entries

Showing all 1 items

PDB-6q0q:
Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-(1-{3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranosyl}-1,2,3-triazol-4-yl)-methyl-b-D-galactopyranoside

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