BioLiP

PDB

BioLiP

PDB CCD ID:

IX4

Number of entries in BioLiP:

Chemical formula:

C12 H14 N6 O

InChI:

InChI=1S/C12H14N6O/c1-12(17-18-12)5-4-10(19)14-7-9-15-8-3-2-6-13-11(8)16-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,13,15,16)

InChIKey:

NHWWLVCZMAELEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1
OpenEye OEToolkits 2.0.7	CC1(N=N1)CCC(=O)NCc2[nH]c3cccnc3n2

Name:

~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-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).