BioLiP

PDB

BioLiP

PDB CCD ID:

Q5H

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O3

InChI:

InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)

InChIKey:

NWXFTFZSOVTXIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccc1NC(=O)C)C(=O)O
CACTVS 3.385	CC(=O)Nc1cccc(C(O)=O)c1C
ACDLabs 12.01	O=C(C)Nc1cccc(c1C)C(=O)O

Name:

3-acetamido-2-methylbenzoic acid

ZINC:

ZINC000020136410

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).