BioLiP

PDB

BioLiP

PDB CCD ID:

D6S

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O3

InChI:

InChI=1S/C14H20N2O3/c1-16(7-9-5-3-2-4-6-9)12-13(17)11(15)10-8-18-14(12)19-10/h2-6,10-14,17H,7-8,15H2,1H3/t10-,11-,12-,13+,14-/m1/s1

InChIKey:

YJSWHNBNNGQGQD-XGFWRYKXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O
CACTVS 3.385	CN(Cc1ccccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3
CACTVS 3.385	CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3
OpenEye OEToolkits 2.0.6	CN(Cc1ccccc1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
ACDLabs 12.01	c3cccc(CN(C1C2OC(C(N)C1O)CO2)C)c3

Name:

(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

ZINC:

ZINC000067870517

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).