BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRV

Number of entries in BioLiP:

Chemical formula:

C10 H16 N6 O2 S

InChI:

InChI=1S/C10H16N6O2S/c11-9(12)16-10(13)15-6-5-7-1-3-8(4-2-7)19(14,17)18/h1-4H,5-6H2,(H2,14,17,18)(H6,11,12,13,15,16)

InChIKey:

QRPJLVINULAAJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NC(=N)NCCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=N)NC(=N)N)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\N/C(=N\[H])/NCCc1ccc(cc1)S(=O)(=O)N

Name:

1-carbamimidoyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;
1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide

ChEMBL:

CHEMBL4116897

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).