BioLiP

PDB

BioLiP

PDB CCD ID:

YIH

Number of entries in BioLiP:

Chemical formula:

C8 H5 Cl2 N4 O

InChI:

InChI=1S/C8H5Cl2N4O/c9-6-2-1-5(3-7(6)10)15-4-8-11-13-14-12-8/h1-3H,4H2/q-1

InChIKey:

XRNCVRGDXIBVNS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1OCc2n[n-]nn2)Cl)Cl
CACTVS 3.385	Clc1ccc(OCc2n[n-]nn2)cc1Cl

Name:

5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-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).