BioLiP

PDB

BioLiP

PDB CCD ID:

UH8

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O5

InChI:

InChI=1S/C14H18N4O5/c1-22-14-11(13(21)12(20)10(7-19)23-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12-,13-,14+/m1/s1

InChIKey:

GWSVVXWGZNVVOP-ITGHMWBKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3cccnc3
OpenEye OEToolkits 2.0.7	COC1C(C(C(C(O1)CO)O)O)n2cc(nn2)c3cccnc3
OpenEye OEToolkits 2.0.7	CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)n2cc(nn2)c3cccnc3
CACTVS 3.385	CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3cccnc3

Name:

Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside;
(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-(4-pyridin-3-yl-1,2,3-triazol-1-yl)oxane-3,4-diol

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).