BioLiP

PDB

BioLiP

PDB CCD ID:

I49

Number of entries in BioLiP:

Chemical formula:

C10 H13 Cl I N5

InChI:

InChI=1S/C10H13ClIN5/c11-7-5-6(1-2-8(7)12)3-4-16-10(15)17-9(13)14/h1-2,5H,3-4H2,(H6,13,14,15,16,17)

InChIKey:

ZTSDUAUVRSWDNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl)I
CACTVS 3.385	NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCNC(=N)NC(=N)N)Cl)I

Name:

1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)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).