BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABY

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1

InChIKey:

FEMVTOSQVHQYPQ-FQUUOJAGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH]3O
CACTVS 3.385	CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O
OpenEye OEToolkits 2.0.7	CC(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)Oc3ccccn3
ACDLabs 12.01	CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
OpenEye OEToolkits 2.0.7	CC(=O)N1CC(C2CC1CCC2O)Oc3ccccn3

Name:

1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one

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).