BioLiP

PDB

BioLiP

PDB CCD ID:

HYO

Number of entries in BioLiP:

Chemical formula:

C17 H23 N O3

InChI:

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

InChIKey:

RKUNBYITZUJHSG-FXUDXRNXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
CACTVS 3.385	CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
CACTVS 3.385	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
OpenEye OEToolkits 2.0.7	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

Name:

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

ChEMBL:

CHEMBL1331216

DrugBank:

DB00424

ZINC:

ZINC000100009280

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).