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BioLiP

PDB CCD ID: J9Y
Number of entries in BioLiP: 2
Chemical formula: C7 H16 N4 O3
InChI: InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1
InChIKey: AZWNHVHYFWVYQE-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O
CACTVS 3.385CNC(N)=[N+](O)CCC[CH](N)C([O-])=O
ACDLabs 12.01NC(CCC/[N+](O)=C(/N)NC)C([O-])=O
OpenEye OEToolkits 2.0.6CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N
OpenEye OEToolkits 2.0.6CNC(=[N+](CCCC(C(=O)[O-])N)O)N
Name:(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
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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