BioLiP

PDB

BioLiP

PDB CCD ID:

SNP

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O2

InChI:

InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1

InChIKey:

AQHHHDLHHXJYJD-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)NC[CH](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0	CC(C)NC[C@@H](COc1cccc2c1cccc2)O
CACTVS 3.341	CC(C)NC[C@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0	CC(C)NCC(COc1cccc2c1cccc2)O
ACDLabs 10.04	OC(CNC(C)C)COc2cccc1ccccc12

Name:

1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL;
S-PROPRANOLOL

ChEMBL:

CHEMBL452861

ZINC:

ZINC000000056556

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).