BioLiP

PDB

BioLiP

PDB CCD ID:

WUN

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O5

InChI:

InChI=1S/C13H18ClNO5/c14-8-3-1-7(2-4-8)6-19-12-9(5-16)20-13(18)10(15)11(12)17/h1-4,9-13,16-18H,5-6,15H2/t9-,10-,11-,12-,13+/m1/s1

InChIKey:

TULSZOYZXKMPMM-VEGXAWMVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc2)[CH]1O
OpenEye OEToolkits 1.9.2	c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O)CO)Cl
OpenEye OEToolkits 1.9.2	c1cc(ccc1COC2C(OC(C(C2O)N)O)CO)Cl
ACDLabs 12.01	Clc1ccc(cc1)COC2C(OC(O)C(N)C2O)CO
CACTVS 3.385	N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O

Name:

2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose;
(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol;
4-chlorobenzyl-alpha-D-glucosamine;
2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose;
2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose;
2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose

ZINC:

ZINC000098209592

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).