BioLiP

PDB

BioLiP

PDB CCD ID:

8IH

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 F3 O2

InChI:

InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1

InChIKey:

MVMIGKWIRSPCJY-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O
CACTVS 3.385	CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC[C@H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O

Name:

(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic 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).