SEQ2FUN

BioLiP

PDB CCD ID: A1I41
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F N O3 S2
InChI: InChI=1S/C22H26FNO3S2/c1-28-20-13-17(23)9-11-18(20)16-8-10-19(21(12-16)29(2,26)27)22(25)24-14-15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,24,25)
InChIKey: SQLMHOPYTBPHSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1cc(ccc1c2ccc(c(c2)S(=O)(=O)C)C(=O)NCC3CCCCC3)F
CACTVS 3.385CSc1cc(F)ccc1c2ccc(C(=O)NCC3CCCCC3)c(c2)[S](C)(=O)=O
Name:~{N}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).