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- ChemComp-9Q5: 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Q5
NameName: 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6- ...Name: 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one

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Chemical information

Composition
Formula: C30H30F3N3O11S / Number of atoms: 78 / Formula weight: 697.633 / Formal charge: 0
Others

5oax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OAX
History
Create componentJun 25, 2017
Initial releaseMay 2, 2018
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](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=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(nn3)c4cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cn(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)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO)O

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InChI

InChI 1.03InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1

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InChIKey

InChI 1.03GCZYLGQPCXFNES-NFWFBJQFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one

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PDB entries

Showing all 1 items

PDB-5oax:
Galectin-3c in complex with thiogalactoside derivate

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