BioLiP

PDB

BioLiP

PDB CCD ID:

WMW

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl3 F O3

InChI:

InChI=1S/C17H14Cl3FO3/c1-17(16(22)23,10-2-4-12(18)14(20)8-10)6-7-24-11-3-5-13(19)15(21)9-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)/t17-/m0/s1

InChIKey:

XLWZOGIPIGJOQQ-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O
CACTVS 3.385	C[C@@](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
CACTVS 3.385	C[C](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01	Clc1ccc(cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O
OpenEye OEToolkits 2.0.7	CC(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O

Name:

(2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic 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).