BioLiP

PDB

BioLiP

PDB CCD ID:

A1H50

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O7 S

InChI:

InChI=1S/C10H17N3O7S/c1-2-21(16,17)19-5-7-8(14)9(15)10(20-7)18-4-6-3-11-13-12-6/h3,7-10,14-15H,2,4-5H2,1H3,(H,11,12,13)/t7-,8-,9-,10+/m1/s1

InChIKey:

MKGDPUOOZXDTHC-KYXWUPHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)OCC1C(C(C(O1)OCc2c[nH]nn2)O)O
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](O1)OCc2c[nH]nn2)O)O
CACTVS 3.385	CC[S](=O)(=O)OC[CH]1O[CH](OCc2c[nH]nn2)[CH](O)[CH]1O
CACTVS 3.385	CC[S](=O)(=O)OC[C@H]1O[C@H](OCc2c[nH]nn2)[C@H](O)[C@@H]1O

Name:

[(2~{R},3~{S},4~{R},5~{S})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate

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).