BioLiP

PDB

BioLiP

PDB CCD ID:

YIE

Number of entries in BioLiP:

Chemical formula:

C8 H6 Cl N4

InChI:

InChI=1S/C8H6ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2/q-1

InChIKey:

OWOYHKRGEMFARF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Cc2[n-]nnn2)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1Cc2[n-]nnn2)Cl

Name:

5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

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).