BioLiP

PDB

BioLiP

PDB CCD ID:

TVS

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O6

InChI:

InChI=1S/C11H19NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,7-11,13,15-16H,1,4-5H2,2H3,(H,12,14)/t7-,8-,9-,10-,11-/m1/s1

InChIKey:

GFLRLITULFAIEW-ISUQUUIWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(C(OC1OCC=C)CO)O)O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O)O
ACDLabs 12.01	CC(=O)NC1C(OC[C@H]=C)OC(CO)C(C1O)O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC=C
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC=C

Name:

prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside

ChEMBL:

CHEMBL239456

ZINC:

ZINC000028871852

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).