BioLiP

PDB

BioLiP

PDB CCD ID:

YKR

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O5

InChI:

InChI=1S/C13H19NO5/c14-10-11(16)12(9(6-15)19-13(10)17)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7,14H2/t9-,10-,11-,12-,13+/m1/s1

InChIKey:

IFOCVXNXLGGVEE-VEGXAWMVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)COC2C(OC(C(C2O)N)O)CO
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O)CO
ACDLabs 12.01	OC2C(OCc1ccccc1)C(OC(O)C2N)CO
CACTVS 3.385	N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccccc2)[CH]1O
CACTVS 3.385	N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O

Name:

2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose;
4-benzyl-alpha-D-glucosamine;
2-amino-4-O-benzyl-2-deoxy-alpha-D-glucose;
2-amino-4-O-benzyl-2-deoxy-D-glucose;
2-amino-4-O-benzyl-2-deoxy-glucose

ZINC:

ZINC000098209643

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).