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- ChemComp-OV6: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: OV6
NameName: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-2- ...Name: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide

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Chemical information

Composition
Formula: C21H36N4O11 / Number of atoms: 72 / Formula weight: 520.531 / Formal charge: 0
Others

8b0z

Type: non-polymer / PDB classification: HETAIN / Three letter code: OV6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B0Z
History
Create componentSep 21, 2022
Modify formulaNov 10, 2022
Initial releaseSep 20, 2023
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 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(C)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 3.1.0.0CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C)O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(C)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 3.1.0.0CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)C)O)O)NC(=O)C

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InChI

InChI 1.06InChI=1S/C21H36N4O11/c1-4-5-32-20-14(22-10(2)28)16(30)18(13(8-27)35-20)36-21-17(31)19(15(29)12(7-26)34-21)33-9-11-6-25(3)24-23-11/h6,12-21,26-27,29-31H,4-5,7-9H2,1-3H3,(H,22,28)/t12-,13-,14-,15+,16-,17-,18-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.06MSOLTVRMDPXMPE-WFNKYQNYSA-N

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PDB entries

Showing all 1 items

PDB-8b0z:
Galectin-1 in Complex with Ligand JM171

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