BioLiP

PDB

BioLiP

PDB CCD ID:

C3W

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N O4

InChI:

InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)

InChIKey:

NPHNLROPKUDMST-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(Cc1ccc(cc1)F)C(=O)CC(=O)C(=O)O
CACTVS 3.385	CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O

Name:

4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)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).