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BioLiP

PDB CCD ID: 5PW
Number of entries in BioLiP: 4
Chemical formula: C9 H7 N3 O3 S
InChI: InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKey: XARDSBCDZPSYTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]
Name:N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
ChEMBL: CHEMBL1213041
ZINC: ZINC000005495244
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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