BioLiP

PDB

BioLiP

PDB CCD ID:

WZ4

Number of entries in BioLiP:

Chemical formula:

C33 H57 N O25 S

InChI:

InChI=1S/C33H57NO25S/c1-8(38)34-14-20(44)15(39)9(3-35)53-29(14)59-28-23(47)17(41)10(4-36)54-32(28)58-27-19(43)12(55-30(51-2)26(27)50)6-52-31-24(48)21(45)18(42)13(56-31)7-60-33-25(49)22(46)16(40)11(5-37)57-33/h9-33,35-37,39-50H,3-7H2,1-2H3,(H,34,38)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-/m1/s1

InChIKey:

ROKHVBHTOKKHED-VJVCVSGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CSC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)O)O
CACTVS 3.341	CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5NC(C)=O)[CH]1O
ACDLabs 10.04	O=C(NC5C(O)C(O)C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O)COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O)CO)CO)C
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)OC)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CS[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)O)O

Name:

methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside;
Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE