BioLiP

PDB

BioLiP

PDB CCD ID:

V5R

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N O3

InChI:

InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

InChIKey:

AMOFQIUOTAJRKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(Cl)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(c(c1)C(=O)O)Cl

Name:

5-acetamido-2-chloranyl-benzoic acid

ZINC:

ZINC000005291470

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).