BioLiP

PDB

BioLiP

PDB CCD ID:

W11

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N3 O3

InChI:

InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

InChIKey:

KQOXLKOJHVFTRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
CACTVS 3.341	Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1

Name:

3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE;
WIN63843

ChEMBL:

CHEMBL29609

DrugBank:

DB05105

ZINC:

ZINC000001537619

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).