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- ChemComp-5KS: 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galac... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5KS
NameName: 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside

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Chemical information

Composition
Formula: C28H30F2N6O8S / Number of atoms: 75 / Formula weight: 648.635 / Formal charge: 0
Others

5e8a

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 5KS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E8A
History
Create componentOct 14, 2015
Initial releaseAug 23, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6ccc(F)cc6
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccc(cc6)F)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]([C@H]1O)n5cc(nn5)c6ccc(F)cc6
OpenEye OEToolkits 1.9.2c1cc(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)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F

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InChI

InChI 1.03InChI=1S/C28H30F2N6O8S/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

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InChIKey

InChI 1.03MOGSKCDGWWHHND-MQFIMZJJSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2(2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

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PDB entries

Showing all 1 items

PDB-5e8a:
Crystal structure of Human galectin-3 CRD in complex with 4-fluophenyl-1,2,3-triazolyl thiodigalactoside inhibitor

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