BioLiP

PDB

BioLiP

PDB CCD ID:

NZG

Number of entries in BioLiP:

Chemical formula:

C9 H8 F N O3

InChI:

InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)

InChIKey:

VOLGFCKUDWAJQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)Nc1cc(ccc1F)C(=O)O
ACDLabs 12.01	N(C(C)=O)c1cc(C(O)=O)ccc1F
CACTVS 3.385	CC(=O)Nc1cc(ccc1F)C(O)=O

Name:

3-(acetylamino)-4-fluorobenzoic acid

ZINC:

ZINC000037500399

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).