BioLiP

PDB

BioLiP

PDB CCD ID:

O40

Number of entries in BioLiP:

Chemical formula:

C23 H24 F3 N3 O5

InChI:

InChI=1S/C23H24F3N3O5/c1-3-5-16-18(11-10-17-19(16)34-28-20(17)23(24,25)26)33-13-4-12-29(2)22(32)27-15-8-6-14(7-9-15)21(30)31/h6-11H,3-5,12-13H2,1-2H3,(H,27,32)(H,30,31)

InChIKey:

JBWDFALEPSJCLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)Nc3ccc(cc3)C(=O)O
CACTVS 3.352	CCCc1c(OCCCN(C)C(=O)Nc2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F
ACDLabs 11.02	O=C(O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(F)(F)F)c3CCC

Name:

4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid

ZINC:

ZINC000035872781

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).