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BioLiP

PDB CCD ID: MGB
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 10.04N(/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 3.341CC(/C=N/NC(N)=N)=N\NC(N)=N
CACTVS 3.341CC(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, Peter L 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).

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