BioLiP

PDB

BioLiP

PDB CCD ID:

I1Y

Number of entries in BioLiP:

Chemical formula:

C9 H7 F2 N O3

InChI:

InChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

InChIKey:

YQDORBOSJQHAGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)F)CNC(=O)C(=O)O
CACTVS 3.385	OC(=O)C(=O)NCc1ccc(F)cc1F
ACDLabs 12.01	Fc1cc(F)ccc1CNC(=O)C(=O)O

Name:

{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic 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).