BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7S

Number of entries in BioLiP:

Chemical formula:

C24 H35 N3 O5 S

InChI:

InChI=1S/C24H35N3O5S/c1-30-21-15-14-18(17-22(21)31-2)9-8-13-23-25-24(32-26-23)20-12-6-7-16-27(20)33(28,29)19-10-4-3-5-11-19/h14-15,17,19-20H,3-13,16H2,1-2H3/t20-/m0/s1

InChIKey:

RPFKIQSMYIANNB-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCCc2nc(on2)[C@@H]3CCCCN3S(=O)(=O)C4CCCCC4
CACTVS 3.385	COc1ccc(CCCc2noc(n2)[C@@H]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCCc2nc(on2)C3CCCCN3S(=O)(=O)C4CCCCC4
CACTVS 3.385	COc1ccc(CCCc2noc(n2)[CH]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC

Name:

5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole

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).