BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRD

Number of entries in BioLiP:

Chemical formula:

C27 H15 Cl2 F3 N4 O4

InChI:

InChI=1S/C27H15Cl2F3N4O4/c28-15-6-8-20-17(12-15)24(35-36(20)25(37)23-18(27(30,31)32)3-1-4-19(23)29)16-7-5-14(26(38)39)11-21(16)40-13-22-33-9-2-10-34-22/h1-12H,13H2,(H,38,39)

InChIKey:

RDQDRNZBJPMAKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ncccn2)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(cc4OCc5ncccn5)C(=O)O)Cl)C(F)(F)F

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(pyrimidin-2-ylmethoxy)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).