BioLiP

PDB

BioLiP

PDB CCD ID:

98A

Number of entries in BioLiP:

Chemical formula:

C18 H19 N9

InChI:

InChI=1S/C18H19N9/c1-24-11-15(10-22-24)14-9-16-17(21-13-23-27(16)12-14)25-5-7-26(8-6-25)18-19-3-2-4-20-18/h2-4,9-13H,5-8H2,1H3

InChIKey:

HKKJTAWWASVXFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncccn5
CACTVS 3.385	Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2

Name:

6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine

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).