BioLiP

PDB

BioLiP

PDB CCD ID:

VGQ

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O3 S

InChI:

InChI=1S/C19H15ClN4O3S/c20-15-3-1-2-4-16(15)28-12-18(25)24(11-17-22-23-19(26)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H,23,26)

InChIKey:

NBNRDDVQRANCKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl

Name:

2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide

ChEMBL:

CHEMBL4857000

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).