BioLiP

PDB

BioLiP

PDB CCD ID:

FJT

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl F N3 O4

InChI:

InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)

InChIKey:

DDGOMXRMDQDHAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1
OpenEye OEToolkits 2.0.6	c1cc2c(cc1CNC(=O)c3nnc(o3)Cc4ccc(cc4Cl)F)OCO2

Name:

~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

ZINC:

ZINC000013364070

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).