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BioLiP

PDB CCD ID: SJ2
Number of entries in BioLiP: 0
Chemical formula: C9 H20 N4 O2
InChI: InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
InChIKey: FVJAWAIBRGBBJT-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH](CO)CCCNC(N)=N)C(C)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](CO)N(C)C(=O)C
OpenEye OEToolkits 2.0.7CC(=O)N(C)C(CCCNC(=N)N)CO
CACTVS 3.385CN([C@H](CO)CCCNC(N)=N)C(C)=O
Name:~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
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)(download the PDF file).
  • 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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