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BioLiP

PDB CCD ID: UYN
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N9
InChI: InChI=1S/C12H19N9/c1-6(18-20-11(14)15)8-3-9(5-10(13)4-8)7(2)19-21-12(16)17/h3-5H,13H2,1-2H3,(H4,14,15,20)(H4,16,17,21)/p+2/b18-6+,19-7+
InChIKey: OJEQEZWXYYTFQK-JRGWAENISA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=NNC(=[NH2+])N)c1cc(cc(c1)N)C(=NNC(=[NH2+])N)C
OpenEye OEToolkits 2.0.7C/C(=N\NC(=[NH2+])N)/c1cc(cc(c1)/C(=N/NC(=[NH2+])N)/C)N
CACTVS 3.385CC(=NNC(N)=[NH2+])c1cc(N)cc(c1)C(C)=NNC(N)=[NH2+]
CACTVS 3.385CC(=N\NC(N)=[NH2+])/c1cc(N)cc(c1)\C(C)=N\NC(N)=[NH2+]
Name:[[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl)methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium;
BEV241
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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