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BioLiP

PDB CCD ID: ID4
Number of entries in BioLiP: 1
Chemical formula: C15 H16 F4 N4 O2 S
InChI: InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
InChIKey: AKKBBWYMCAYCPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3CCCCC3)N
CACTVS 3.370N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F
OpenEye OEToolkits 1.7.6c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3
Name:4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
ZINC: ZINC000095920655
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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