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BioLiP

PDB CCD ID: SG1
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N3 O5 S
InChI: InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
InChIKey: FPCPYSKJIRSWIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O
ACDLabs 10.04O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N+]([O-])=O)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=O
Name:3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE
ChEMBL: CHEMBL121291
DrugBank: DB04394
ZINC: ZINC000004016411
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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