BioLiP

PDB

BioLiP

PDB CCD ID:

O90

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl F3 N O4 S

InChI:

InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)

InChIKey:

TZBRFAASYWFUGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)c(Cl)c3
CACTVS 3.352	CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
OpenEye OEToolkits 1.7.0	CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O

Name:

{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid

ChEMBL:

CHEMBL23296

ZINC:

ZINC000003834054

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).