SEQ2FUN

BioLiP

PDB CCD ID: IZ4
Number of entries in BioLiP: 1
Chemical formula: C28 H29 F N4 O5 S2
InChI: InChI=1S/C28H29FN4O5S2/c29-22-7-4-8-24(16-22)39(35,36)32-25(28-30-18-23(31-28)14-11-19-5-2-1-3-6-19)15-20-9-12-21(13-10-20)26-17-27(34)33-40(26,37)38/h1-10,12-13,16,23,25-26,32H,11,14-15,17-18H2,(H,30,31)(H,33,34)/t23-,25+,26+/m1/s1
InChIKey: LEUYMQLWZMGUTG-AFESJLNVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F
ACDLabs 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc2)CN3)NS(=O)(=O)c4cccc(F)c4)C5
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4
Name:N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
ZINC: ZINC000028977614
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).