The Biofilms Structural Database |
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 |