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BioLiP Library

PDB CCD ID: 9O8
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N4 O4 S
InChI: InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)
InChIKey: GXBLONJHQVMAJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2
Name:[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
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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