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BioLiP

PDB CCD ID: D02
Number of entries in BioLiP: 1
Chemical formula: C10 H6 F4 N4 O4 S
InChI: InChI=1S/C10H6F4N4O4S/c1-22-10(19)3-2-18(17-16-3)8-4(11)6(13)9(23(15,20)21)7(14)5(8)12/h2H,1H3,(H2,15,20,21)
InChIKey: SZIXXXYRUPCZBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C(=O)OC)N
OpenEye OEToolkits 1.7.0COC(=O)c1cn(nn1)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F
Name:methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
ChEMBL: CHEMBL3326416
ZINC: ZINC000095921300
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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