BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ7

Number of entries in BioLiP:

Chemical formula:

C30 H19 Cl2 F3 N2 O4

InChI:

InChI=1S/C30H19Cl2F3N2O4/c1-16(17-6-3-2-4-7-17)41-25-14-18(29(39)40)10-12-20(25)27-21-15-19(31)11-13-24(21)37(36-27)28(38)26-22(30(33,34)35)8-5-9-23(26)32/h2-16H,1H3,(H,39,40)/t16-/m0/s1

InChIKey:

MMQNBCOBPVMARV-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5
CACTVS 3.385	C[C@@H](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)Oc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)Oc2cc(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~{R})-1-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).