The Biofilms Structural Database |
Divalent Galactoside |
|
---|---|
4YW7 |
|
Code
4J0 | |
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-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] |
Molecular Weight |
1 149.08 |
Isomeric SMILES |
OC[C@H]1O[C@@H](OCCCc2cn(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(CCCO[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 |
C44H68N12O24 |
Identifiers |
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[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-[3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropyl]-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]propoxy]oxane-3,4,5-triol |
Formal Charge |
0 |
InChI |
InChI=1S/C44H68N12O24/c57-11-20-25(53-7-16(45-49-53)3-1-5-74-43-38(72)33(67)28(62)23(14-60)79-43)30(64)35(69)40(76-20)18-9-55(51-47-18)27-22(13-59)78-42(37(71)32(27)66)56-10-19(48-52-56)41-36(70)31(65)26(21(12-58)77-41)54-8-17(46-50-54)4-2-6-75-44-39(73)34(68)29(63)24(15-61)80-44/h7-10,20-44,57-73H,1-6,11-15H2/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-/m1/s1 |
Atom Count |
148 |
InChIKey |
LHMBJXKVNLAJJD-QFAUSYGLSA-N |
PDB codes |
4YW7 |
Type |
NON-POLYMER |
Chiral Atom Count |
25 |
Chiral Atoms |
C12, C14, C15, C19, C2, C22, C24, C25, C28, C34, C35, C36, C4, C52, C55, C56, C59, C6, C62, C66, C7, C70, C71, C72, C75 |
Bond Count |
156 |
Aromatic Bond Count |
20 |
Leaving Atoms |
n/a |