BioLiP

PDB

BioLiP

PDB CCD ID:

UYN

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=NNC(=[NH2+])N)c1cc(cc(c1)N)C(=NNC(=[NH2+])N)C
OpenEye OEToolkits 2.0.7	C/C(=N\NC(=[NH2+])N)/c1cc(cc(c1)/C(=N/NC(=[NH2+])N)/C)N
CACTVS 3.385	CC(=NNC(N)=[NH2+])c1cc(N)cc(c1)C(C)=NNC(N)=[NH2+]
CACTVS 3.385	CC(=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, 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).