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- ChemComp-A6J: (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galacto... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A6J
NameName: (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide

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Chemical information

Composition
Formula: C28H28F8N2O15S2 / Number of atoms: 83 / Formula weight: 848.644 / Formal charge: 0
Others

4bm8

Type: non-polymer / PDB classification: HETAIN / Three letter code: A6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4bm8
History
Create componentMay 7, 2013
Initial releaseMay 21, 2014
Modify descriptorSep 5, 2014
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 12.01Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO
CACTVS 3.385COc1c(F)c(F)c(C(=O)N[CH]2[CH](O)[CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[CH]3O[S](O)(=O)=O)[CH]2O)c(F)c1F
OpenEye OEToolkits 1.9.2COc1c(c(c(c(c1F)F)C(=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)OS(=O)(=O)O)CO)O)F)F

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SMILES CANONICAL

CACTVS 3.385COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O[S](O)(=O)=O)[C@@H]2O)c(F)c1F
OpenEye OEToolkits 1.9.2COc1c(c(c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)OS(=O)(=O)O)CO)O)F)F

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InChI

InChI 1.03InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1

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InChIKey

InChI 1.03AQVNDVRBIXSQST-KZXKKSJMSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[[2,3,5,6-tetrakis(fluoranyl)-4-methoxy-phenyl]carbonylamino]oxan-2-yl]sulfanyl-5-oxidanyl-4-[[2,3,5,6-tetrakis(fluoranyl)-4-methoxy-phenyl]carbonylamino]oxan-3-yl] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-4bm8:
Galectin-3c in complex with Bisamido-thiogalactoside derivate 3

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