BioLiP

PDB

BioLiP

PDB CCD ID:

68H

Number of entries in BioLiP:

Chemical formula:

C13 H21 N O3

InChI:

InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

InChIKey:

NDAUXUAQIAJITI-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)(C)NC[CH](O)c1ccc(O)c(CO)c1
OpenEye OEToolkits 1.6.1	CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
CACTVS 3.352	CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
OpenEye OEToolkits 1.6.1	CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O

Name:

SALBUTAMOL

ChEMBL:

CHEMBL1002

DrugBank:

DB13139

ZINC:

ZINC000000007601

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).