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BioLiP

PDB CCD ID: 01W
Number of entries in BioLiP: 0
Chemical formula: C10 H12 N4 O6
InChI: InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1
InChIKey: ZSHUSDSLXWTXDN-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCC(C(=O)[O-])[NH3+]
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC[C@@H](C(=O)[O-])[NH3+]
CACTVS 3.341[NH3+][CH](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O
CACTVS 3.341[NH3+][C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O
ACDLabs 10.04[O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O
Name:(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
ZINC: ZINC000058623792
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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