BioLiP

PDB

BioLiP

PDB CCD ID:

ZHR

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O7

InChI:

InChI=1S/C18H23NO7/c1-10(21)19-15-17(23)16(22)14(9-20)26-18(15)25-6-4-11-2-3-13-12(8-11)5-7-24-13/h2-3,5,7-8,14-18,20,22-23H,4,6,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1

InChIKey:

JHBAVCSLSALDCZ-DUQPFJRNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)NC1C(O)C(O)C(CO)OC1OCCc1ccc2occc2c1
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(C(OC1OCCc2ccc3c(c2)cco3)CO)O)O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCc2ccc3c(c2)cco3)CO)O)O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCc2ccc3occc3c2
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCCc2ccc3occc3c2

Name:

2-(1-benzofuran-5-yl)ethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside

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).