BioLiP

PDB

BioLiP

PDB CCD ID:

3DC

Number of entries in BioLiP:

Chemical formula:

C14 H11 N7

InChI:

InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)

InChIKey:

KFPMWFGUHKKDSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
ACDLabs 12.01	n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
OpenEye OEToolkits 1.9.2	c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4

Name:

6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

ZINC:

ZINC000098208429

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).