BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQF

Number of entries in BioLiP:

Chemical formula:

C30 H19 Cl2 F3 N2 O4

InChI:

InChI=1S/C30H19Cl2F3N2O4/c31-19-10-12-24-21(16-19)27(36-37(24)28(38)26-22(30(33,34)35)7-4-8-23(26)32)20-11-9-18(29(39)40)15-25(20)41-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,39,40)

InChIKey:

KHGMDCDDFDJGPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCOc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35

Name:

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