BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6R

Number of entries in BioLiP:

Chemical formula:

C33 H30 Cl2 F3 N3 O6

InChI:

InChI=1S/C33H30Cl2F3N3O6/c1-32(2,3)47-31(45)40-13-5-6-18(16-40)17-46-26-14-19(30(43)44)9-11-21(26)28-22-15-20(34)10-12-25(22)41(39-28)29(42)27-23(33(36,37)38)7-4-8-24(27)35/h4,7-12,14-15,18H,5-6,13,16-17H2,1-3H3,(H,43,44)/t18-/m0/s1

InChIKey:

MKGRWYUFQPHJIE-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1
CACTVS 3.385	CC(C)(C)OC(=O)N1CCC[CH](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCCC(C1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCC[C@@H](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~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-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).