BioLiP

PDB

BioLiP

PDB CCD ID:

JTK

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl2 F O2

InChI:

InChI=1S/C15H11Cl2FO2/c1-8(15(19)20)9-2-3-13(14(18)6-9)10-4-11(16)7-12(17)5-10/h2-8H,1H3,(H,19,20)/t8-/m1/s1

InChIKey:

WFTMOACTNNIYQO-MRVPVSSYSA-N

SMILES:

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

Name:

(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid

ZINC:

ZINC000013672463

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).