BioLiP

PDB

BioLiP

PDB CCD ID:

Z5H

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O S

InChI:

InChI=1S/C21H25N3OS/c1-16-7-9-17(10-8-16)21(11-3-4-12-21)20-22-19(25-23-20)15-24(2)14-18-6-5-13-26-18/h5-10,13H,3-4,11-12,14-15H2,1-2H3

InChIKey:

GPXYCFQNEZDPGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cccs4
CACTVS 3.385	CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc4sccc4
ACDLabs 12.01	CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1)Cc1cccs1

Name:

N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine

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).