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BioLiP

PDB CCD ID: V42
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N3 O6 S
InChI: InChI=1S/C11H9N3O6S/c1-13-6-9(5-12-13)21(18,19)20-11-4-8(7-15)2-3-10(11)14(16)17/h2-7H,1H3
InChIKey: JESWSUCVLBKAPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O-])C=O
CACTVS 3.385Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O
Name:(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate
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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