BioLiP

PDB

BioLiP

PDB CCD ID:

W3B

Number of entries in BioLiP:

Chemical formula:

C10 H10 Cl F2 N O3

InChI:

InChI=1S/C10H10ClF2NO3/c1-16-9(15)5-14-6-2-3-8(7(11)4-6)17-10(12)13/h2-4,10,14H,5H2,1H3

InChIKey:

KAJAOEWVGLEYCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(ccc1OC(F)F)NCC(=O)OC
CACTVS 3.385	COC(=O)CNc1ccc(OC(F)F)c(Cl)c1
OpenEye OEToolkits 2.0.7	COC(=O)CNc1ccc(c(c1)Cl)OC(F)F

Name:

methyl N-[3-chloro-4-(difluoromethoxy)phenyl]glycinate

ZINC:

ZINC000040468783

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).