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BioLiP

PDB CCD ID: 2XW
Number of entries in BioLiP: 2
Chemical formula: C22 H34 N8 O11
InChI: InChI=1S/C22H34N8O11/c1-3-4-37-19-13(24-9(2)33)15(35)17(12(7-32)40-19)41-20-16(36)18(14(34)11(6-31)39-20)38-8-10-5-30(29-26-10)22-25-21(23)27-28-22/h3,5,11-20,31-32,34-36H,1,4,6-8H2,2H3,(H,24,33)(H3,23,25,27,28)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
InChIKey: WCBZMORIGCDSQZ-MRHFAZSRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
ACDLabs 12.01O=C(NC4C(O)C(OC3OC(C(O)C(OCc2nnn(c1nc(N)nn1)c2)C3O)CO)C(OC4OC/C=C)CO)C
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(nn3)c4n[nH]c(N)n4)[CH]2O)[CH](CO)O[CH]1OCC=C
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O
Name:prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
ZINC: ZINC000263621165
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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