BioLiP

PDB

BioLiP

PDB CCD ID:

N3W

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl N4

InChI:

InChI=1S/C8H7ClN4/c9-7-5(2-1-3-6(7)10)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)

InChIKey:

RWTMHFLYHAPAAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc(c1Cl)c2[nH]cnn2
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)N)Cl)c2[nH]cnn2

Name:

2-chloranyl-3-(4~{H}-1,2,4-triazol-3-yl)aniline

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).