BioLiP

PDB

BioLiP

PDB CCD ID:

LEW

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O5

InChI:

InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1

InChIKey:

ZQSWMZLNZOWSSB-UYTYNIKBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cccc4ccccc34
ACDLabs 10.04	n1nn(cc1c3c2ccccc2ccc3)C4OC(C(O)C(O)C4O)CO
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cccc2c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cccc2c3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3cccc4ccccc34

Name:

1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole

ChEMBL:

CHEMBL600202

ZINC:

ZINC000045373802

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).