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BioLiP

PDB CCD ID: RF3
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4
ACDLabs 10.04O=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, Peter L 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).

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