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- ChemComp-J1E: (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1E
NameName: (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

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Chemical information

Composition
Formula: C25H26F2N6O5S / Number of atoms: 65 / Formula weight: 560.573 / Formal charge: 0
Others

6qge

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QGE
History
Create componentJan 11, 2019
Initial releaseJan 23, 2019
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](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O

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InChI

InChI 1.03InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1

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InChIKey

InChI 1.03QSKQHLBUOMOHKU-BFBBIWCXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

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PDB entries

Showing all 2 items

PDB-6qge:
Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer

PDB-6rhm:
Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer

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