BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6U

Number of entries in BioLiP:

Chemical formula:

C28 H16 Cl2 F3 N3 O4

InChI:

InChI=1S/C28H16Cl2F3N3O4/c29-16-9-12-22-18(13-16)24(35-36(22)26(37)23-19(28(31,32)33)7-4-8-20(23)30)17-10-11-21(27(38)39)34-25(17)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,38,39)

InChIKey:

ICINDMUXSMKYSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)n1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2c(ccc(n2)C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl

Name:

5-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-6-phenylmethoxy-pyridine-2-carboxylic 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).