BioLiP

PDB

BioLiP

PDB CCD ID:

RUG

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O6

InChI:

InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8-,9-/m1/s1

InChIKey:

BHGZOVXPACYZLI-SYHAXYEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2
CACTVS 3.341	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2
ACDLabs 10.04	n1nn(cc1CO)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.5.0	c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO

Name:

1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
1-beta-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
1-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
1-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole

ChEMBL:

CHEMBL602068

ZINC:

ZINC000045368693

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).