SEQ2FUN

BioLiP

PDB CCD ID: 259
Number of entries in BioLiP: 1
Chemical formula: C7 H7 N O2 S
InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
sulfide
CACTVS 3.341CSc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CSc1ccc(cc1)[N+](=O)[O-]
Name:1-(methylsulfanyl)-4-nitrobenzene
ChEMBL: CHEMBL459036
ZINC: ZINC000000163356
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).