BioLiP

PDB

BioLiP

PDB CCD ID:

04O

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O5

InChI:

InChI=1S/C15H21NO5/c16-12-13(17)14-10(20-15(12)18)8-19-11(21-14)7-6-9-4-2-1-3-5-9/h1-5,10-15,17-18H,6-8,16H2/t10-,11-,12-,13-,14-,15+/m1/s1

InChIKey:

AWZFJXPWUYCUGB-OJVARPOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@H](O3)O)N)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CCC2OCC3C(O2)C(C(C(O3)O)N)O
ACDLabs 12.01	O1C(O)C(N)C(O)C2OC(OCC12)CCc3ccccc3
CACTVS 3.385	N[CH]1[CH](O)O[CH]2CO[CH](CCc3ccccc3)O[CH]2[CH]1O
CACTVS 3.385	N[C@H]1[C@@H](O)O[C@@H]2CO[C@@H](CCc3ccccc3)O[C@H]2[C@@H]1O

Name:

2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose

ZINC:

ZINC000098207763

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).