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BioLiP

PDB CCD ID: NL5
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O3 S
InChI: InChI=1S/C14H19N3O3S/c1-11(2)20-10-14-13(15-17-16-14)8-9-21(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,15,16,17)
InChIKey: QGLCFUDQEUYWSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OCc1c(nn[nH]1)CCS(=O)(=O)c2ccccc2
CACTVS 3.385CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2
Name:4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole
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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