BioLiP Library

PDB

BioLiP

PDB CCD ID:

D4I

Number of entries in BioLiP:

Chemical formula:

C31 H47 N3 O20

InChI:

InChI=1S/C31H47N3O20/c1-10(36)32-16-19(39)21(51-27-17(33-11(2)37)20(40)22-14(50-27)8-46-30(4,53-22)28(41)42)13(7-35)48-26(16)52-24-18(34-12(3)38)25(45-6)49-15-9-47-31(5,29(43)44)54-23(15)24/h13-27,35,39-40H,7-9H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,30+,31+/m1/s1

InChIKey:

TVHSRPKDDVTCLX-FLRWZPIQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@H]5[C@H]4O[C@@](OC5)(C)C(=O)O)OC)NC(=O)C)CO)O
CACTVS 3.385	CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH]5CO[C](C)(O[CH]5[CH](O)[CH]4NC(C)=O)C(O)=O)[CH](O)[CH]3NC(C)=O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01	CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C(NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C)(OC12)C(=O)O)OC)C(=O)O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC5C4OC(OC5)(C)C(=O)O)OC)NC(=O)C)CO)O
CACTVS 3.385	CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=O

Name:

methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside