BioLiP

PDB

BioLiP

PDB CCD ID:

Y7F

Number of entries in BioLiP:

Chemical formula:

C16 H13 N5 O2 S2

InChI:

InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22)

InChIKey:

SIGJKWVCBZYUFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
OpenEye OEToolkits 2.0.7	Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4cccs4

Name:

2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide

ZINC:

ZINC000065196012

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).