BioLiP

PDB

BioLiP

PDB CCD ID:

A1H15

Number of entries in BioLiP:

Chemical formula:

C9 H14 N6 O2 S

InChI:

InChI=1S/C9H14N6O2S/c10-8(11)15-9(12)14-5-6-1-3-7(4-2-6)18(13,16)17/h1-4H,5H2,(H2,13,16,17)(H6,10,11,12,14,15)

InChIKey:

ANGRTLKLSBCWDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNC(=N)NC(=N)N)S(=O)(=O)N
CACTVS 3.385	NC(=N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/N/C(=N\[H])/NCc1ccc(cc1)S(=O)(=O)N

Name:

1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]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).