BioLiP

PDB

BioLiP

PDB CCD ID:

73E

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O5

InChI:

InChI=1S/C14H17N3O5/c18-6-8-9(19)10(20)11(21)12(22-8)14-15-13(16-17-14)7-4-2-1-3-5-7/h1-5,8-12,18-21H,6H2,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1

InChIKey:

GTQQOMHOHKJYAX-RMPHRYRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 2.0.5	c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccccc3
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccccc3

Name:

(1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol;
(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol

ChEMBL:

CHEMBL2408224

ZINC:

ZINC000096273226

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).