BioLiP

PDB

BioLiP

PDB CCD ID:

HHB

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O2

InChI:

InChI=1S/C12H11N3O2/c16-12(17)7-9-2-1-3-10(6-9)15-11-4-5-13-8-14-11/h1-6,8H,7H2,(H,16,17)(H,13,14,15)

InChIKey:

BMWRKSIJFRXVQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Nc2ccncn2)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cccc(Nc2ccncn2)c1

Name:

2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic 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).