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BioLiP

PDB CCD ID: 562
Number of entries in BioLiP: 0
Chemical formula: C12 H26 N7 O4
InChI: InChI=1S/C12H25N7O4/c13-10(11(20)21)2-1-3-16-12(14)17-4-6-22-8-9-23-7-5-18-19-15/h10,15H,1-9,13H2,(H3-,14,16,17,20,21)/p+1/t10-/m0/s1
InChIKey: LSTVCWRTCOJGHW-JTQLQIEISA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NCCOCCOCCN=[N+]=N
CACTVS 3.385N[CH](CCCNC(=N)NCCOCCOCCN=[N+]=N)C(O)=O
ACDLabs 12.01NC(CCCN\C(=N)NCCOCCOCC\N=[N+]=N)C(=O)O
OpenEye OEToolkits 1.9.2C(CC(C(=O)O)N)CNC(=N)NCCOCCOCCN=[N+]=N
CACTVS 3.385N[C@@H](CCCNC(=N)NCCOCCOCCN=[N+]=N)C(O)=O
Name:N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
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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