The Biofilms Structural Database

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Divalent Galactoside

4YWA

Code

4J9

Name

(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]

Molecular Weight

1,092.97

Isomeric SMILES

OC[C@H]1O[C@@H](OCc2cn(nn2)[C@@H]2[C@@H](CO)O[C@H]([C@H](O)[C@H]2O)c2cn(nn2)[C@@H]2O[C@H](CO)[C@H]([C@H](O)[C@H]2O)n2cc(nn2)[C@@H]2O[C@H](CO)[C@H]([C@H](O)[C@H]2O)n2cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@H](O)[C@@H](O)[C@H]1O

Formula

C40H60N12O24

Identifiers

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[1-[(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-1-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methoxy]oxane-3,4,5-triol

Formal Charge

0

InChI

InChI=1S/C40H60N12O24/c53-5-16-21(49-1-12(41-45-49)10-70-39-34(68)29(63)24(58)19(8-56)75-39)26(60)31(65)36(72-16)14-3-51(47-43-14)23-18(7-55)74-38(33(67)28(23)62)52-4-15(44-48-52)37-32(66)27(61)22(17(6-54)73-37)50-2-13(42-46-50)11-71-40-35(69)30(64)25(59)20(9-57)76-40/h1-4,16-40,53-69H,5-11H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m1/s1

Atom Count

136

InChIKey

VSDJVODUXIZSKO-LYPAKNIXSA-N

PDB codes

4YWA

Type

NON-POLYMER

Chiral Atom Count

25

Chiral Atoms

C10, C14, C2, C22, C23, C24, C27, C28, C59, C6, C61, C62, C64, C68, C7, C86, C92, C93, C95, C96, CA4, CA5, CA6, CA7, CA8

Bond Count

144

Aromatic Bond Count

20

Leaving Atoms

n/a