BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW4

Number of entries in BioLiP:

Chemical formula:

C14 H13 F4 N3 O3 S

InChI:

InChI=1S/C14H13F4N3O3S/c1-3-6-25(23)11-9(14(16,17)18)5-4-8(10(11)15)12(22)19-13-21-20-7(2)24-13/h4-5H,3,6H2,1-2H3,(H,19,21,22)

InChIKey:

PWQIRGHRDYHXJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCS(=O)c1c(ccc(c1F)C(=O)Nc2nnc(o2)C)C(F)(F)F
CACTVS 3.385	CCC[S@@](=O)c1c(F)c(ccc1C(F)(F)F)C(=O)Nc2oc(C)nn2
CACTVS 3.385	CCC[S](=O)c1c(F)c(ccc1C(F)(F)F)C(=O)Nc2oc(C)nn2

Name:

2-fluoranyl-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide

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).