BioLiP

PDB

BioLiP

PDB CCD ID:

IJK

Number of entries in BioLiP:

Chemical formula:

C19 H29 N9

InChI:

InChI=1S/C19H29N9/c1-12(2)20-17-18-21-13(3)14(4)28(18)24-15(22-17)8-9-16-23-19(25-26(16)5)27-10-6-7-11-27/h12H,6-11H2,1-5H3,(H,20,22,24)

InChIKey:

QSNCXYJSYCNVBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n2c(n1)c(nc(n2)CCc3nc(nn3C)N4CCCC4)NC(C)C)C
ACDLabs 12.01	Cn1nc(nc1CCc1nc(NC(C)C)c2nc(C)c(C)n2n1)N1CCCC1
CACTVS 3.385	CC(C)Nc1nc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14

Name:

(8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-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).