BioLiP

PDB

BioLiP

PDB CCD ID:

J0C

Number of entries in BioLiP:

Chemical formula:

C14 H17 N7 O

InChI:

InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)

InChIKey:

XAJHFEIBEFHTRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N
CACTVS 3.385	NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1

Name:

2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

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).