BioLiP

PDB

BioLiP

PDB CCD ID:

B1N

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O6

InChI:

InChI=1S/C14H17N3O6/c18-5-8-9(20)10(21)11(22)12(23-8)14-15-13(16-17-14)6-1-3-7(19)4-2-6/h1-4,8-12,18-22H,5H2,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1

InChIKey:

YFAQQSHHRSTJJB-RMPHRYRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3

Name:

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

ChEMBL:

CHEMBL3237969

ZINC:

ZINC000169311034

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).