BioLiP

PDB

BioLiP

PDB CCD ID:

RF3

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S2

InChI:

InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

InChIKey:

SJEVDMFUHCVNPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4
OpenEye OEToolkits 1.5.0	c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4
ACDLabs 10.04	O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4sccc4

Name:

1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

ChEMBL:

CHEMBL1235660

DrugBank:

DB08471

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).