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BioLiP

PDB CCD ID: CSN
Number of entries in BioLiP: 5
Chemical formula: C6 H5 N O7 S
InChI: InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKey: XMCCOOONGGUOLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
CACTVS 3.341Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
ACDLabs 10.04O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
Name:N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
DrugBank: DB01800
ZINC: ZINC000002046903
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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