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BioLiP

PDB CCD ID: 6IU
Number of entries in BioLiP: 1
Chemical formula: C6 H11 N3 O4
InChI: InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11)
InChIKey: XUBGUOZSRHKRMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NCCNC(=O)C[N+](=O)[O-]
CACTVS 3.385CC(=O)NCCNC(=O)C[N+]([O-])=O
Name:N-(2-acetamidoethyl)-2-nitro-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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