BioLiP

PDB

BioLiP

PDB CCD ID:

A1IP1

Number of entries in BioLiP:

Chemical formula:

C33 H30 Cl2 F3 N3 O6

InChI:

InChI=1S/C33H30Cl2F3N3O6/c1-32(2,3)47-31(45)40-13-11-18(12-14-40)17-46-26-15-19(30(43)44)7-9-21(26)28-22-16-20(34)8-10-25(22)41(39-28)29(42)27-23(33(36,37)38)5-4-6-24(27)35/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,43,44)

InChIKey:

PZSJSVHBQVEBOM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCC(CC1)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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]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).