SEQ2FUN

BioLiP

PDB CCD ID: A1D9F
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F N O3 S2
InChI: InChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3
InChIKey: PAFGSEZHUCSUMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC
Name:~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-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).