BioLiP

PDB

BioLiP

PDB CCD ID:

3EA

Number of entries in BioLiP:

Chemical formula:

C24 H23 F3 N2 O5

InChI:

InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

InChIKey:

TWVYNPULGKGJOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c1onc4C(F)(F)F
OpenEye OEToolkits 1.5.0	CCCc1c(ccc2c1onc2C(F)(F)F)OCCCOc3ccc4c(c3)ccn4CC(=O)O
ACDLabs 10.04	O=C(O)Cn4ccc3cc(OCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)ccc34

Name:

2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

ChEMBL:

CHEMBL200495

DrugBank:

DB07053

ZINC:

ZINC000013677960

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).