BioLiP

PDB

BioLiP

PDB CCD ID:

YNE

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O2 S

InChI:

InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3

InChIKey:

XZORQADPEUSNQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
ACDLabs 12.01	n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C
CACTVS 3.385	Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C

Name:

2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole

ChEMBL:

CHEMBL3237438

ZINC:

ZINC000095921427

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).