SEQ2FUN

BioLiP

PDB CCD ID: A1JC2
Number of entries in BioLiP: 4
Chemical formula: C19 H29 F2 N3 O6 S2
InChI: InChI=1S/C19H29F2N3O6S2/c1-31(27,28)19-16(23-10-2-6-12(25)7-3-10)14(20)18(32(22,29)30)15(21)17(19)24-11-4-8-13(26)9-5-11/h10-13,23-26H,2-9H2,1H3,(H2,22,29,30)/t10-,11-,12-,13+
InChIKey: NWLSRXMQTUZBGB-ROTMJFINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1c(N[C@H]2CC[C@@H](O)CC2)c(F)c(c(F)c1N[C@@H]3CC[C@@H](O)CC3)[S](N)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1c(N[CH]2CC[CH](O)CC2)c(F)c(c(F)c1N[CH]3CC[CH](O)CC3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1c(c(c(c(c1NC2CCC(CC2)O)F)S(=O)(=O)N)F)NC3CCC(CC3)O
Name:2,6-bis(fluoranyl)-4-methylsulfonyl-3,5-bis[(4-oxidanylcyclohexyl)amino]benzenesulfonamide
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).