BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNG

Number of entries in BioLiP:

Chemical formula:

C11 H13 N9 O

InChI:

InChI=1S/C11H13N9O/c12-11(13)14-1-2-20-4-7(18-19-20)6-3-15-9-8(6)10(21)17-5-16-9/h3-5H,1-2H2,(H4,12,13,14)(H2,15,16,17,21)

InChIKey:

XNDGGOMEAZTNJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCn1cc(nn1)c2c[nH]c3N=CNC(=O)c23
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)N=CNC2=O)c3cn(nn3)CCNC(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCn1cc(nn1)c2c[nH]c3c2C(=O)NC=N3

Name:

1-[2-[4-(4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl]guanidine

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).