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BioLiP

PDB CCD ID: UHZ
Number of entries in BioLiP: 1
Chemical formula: C8 H7 N O6 S
InChI: InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
InChIKey: RCBIWLRDSYSENV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Oc1cc(ccc1[N+](=O)[O-])C=O
CACTVS 3.385C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
Name:(5-methanoyl-2-nitro-phenyl) methanesulfonate
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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