BioLiP

PDB

BioLiP

PDB CCD ID:

MGB

Number of entries in BioLiP:

Chemical formula:

C5 H12 N8

InChI:

InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+

InChIKey:

MXWHMTNPTTVWDM-NXOFHUPFSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N(/NC(=[N@H])N)=C\C(=N\NC(=[N@H])N)C
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/N/N=C/C(=NNC(=N)N)C
CACTVS 3.341	CC(/C=N/NC(N)=N)=N\NC(N)=N
CACTVS 3.341	CC(C=NNC(N)=N)=NNC(N)=N
OpenEye OEToolkits 1.5.0	[H]N=C(N)NN=CC(=NNC(=N)N)C

Name:

METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)

ChEMBL:

CHEMBL216913

DrugBank:

DB12967

ZINC:

ZINC000004557060

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).