BioLiP

PDB

BioLiP

PDB CCD ID:

K5Y

Number of entries in BioLiP:

Chemical formula:

C25 H37 N O4

InChI:

InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1

InChIKey:

GIIZNNXWQWCKIB-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2)CO)O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O
ACDLabs 12.01	c1c(cccc1)CCCCOCCCCCCNCC(O)c2cc(c(cc2)O)CO
CACTVS 3.385	OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc2ccccc2
CACTVS 3.385	OCc1cc(ccc1O)[CH](O)CNCCCCCCOCCCCc2ccccc2

Name:

salmeterol;
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol

ChEMBL:

CHEMBL230056

ZINC:

ZINC000003799072

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).