BioLiP

PDB

BioLiP

PDB CCD ID:

R5W

Number of entries in BioLiP:

Chemical formula:

C15 H18 N6 O

InChI:

InChI=1S/C15H18N6O/c1-3-4-8-15(19-20-15)9-7-13(22)16-12-6-5-10-21-11(2)17-18-14(12)21/h1,5-6,10,19-20H,4,7-9H2,2H3,(H,16,22)

InChIKey:

ORABFPNDOBHUSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C
CACTVS 3.385	Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3

Name:

3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide;
3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide

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).