BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ8

Number of entries in BioLiP:

Chemical formula:

C29 H16 Cl3 F3 N2 O4

InChI:

InChI=1S/C29H16Cl3F3N2O4/c30-17-7-4-15(5-8-17)14-41-24-12-16(28(39)40)6-10-19(24)26-20-13-18(31)9-11-23(20)37(36-26)27(38)25-21(29(33,34)35)2-1-3-22(25)32/h1-13H,14H2,(H,39,40)

InChIKey:

LYZOBUJCFNGCCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccc(Cl)cc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc(cc5)Cl)C(=O)O)Cl)C(F)(F)F

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(4-chlorophenyl)methoxy]benzoic acid

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).