BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6O

Number of entries in BioLiP:

Chemical formula:

C32 H22 Cl2 F3 N3 O5

InChI:

InChI=1S/C32H22Cl2F3N3O5/c1-2-38-29(41)18-6-3-5-17(13-18)16-45-26-14-19(31(43)44)9-11-21(26)28-22-15-20(33)10-12-25(22)40(39-28)30(42)27-23(32(35,36)37)7-4-8-24(27)34/h3-15H,2,16H2,1H3,(H,38,41)(H,43,44)

InChIKey:

UWUDYRVBNNJQAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
OpenEye OEToolkits 2.0.7	CCNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

Name:

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