BioLiP

PDB

BioLiP

PDB CCD ID:

PW5

Number of entries in BioLiP:

Chemical formula:

C11 H13 Br N2 O3

InChI:

InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)

InChIKey:

AYWBCWUDJKSIMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
CACTVS 3.385	Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br

Name:

4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-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).