BioLiP

PDB

BioLiP

PDB CCD ID:

A1I8H

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl N4

InChI:

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

InChIKey:

XELYCWITTMSBDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc(c(Cl)cn1)c2[nH]ncc2
OpenEye OEToolkits 2.0.7	c1cn[nH]c1c2cc(ncc2Cl)N

Name:

5-chloranyl-4-(1~{H}-pyrazol-5-yl)pyridin-2-amine

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).