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BioLiP Library

PDB CCD ID: 9HK
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N2 O4 S
InChI: InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
InChIKey: BTYDYHYETOUTRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
Name:4-[(4-nitrophenyl)methyl]benzenesulfonamide
ZINC: ZINC000002848314
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)(download the PDF file).
  • 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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