SEQ2FUN

BioLiP

PDB CCD ID: 4MS
Number of entries in BioLiP: 2
Chemical formula: C24 H25 Cl F N3 O6 S2
InChI: InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27,30H,11-12H2,1-4H3/t22-/m1/s1
InChIKey: OOHPVZYDADHCHM-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)Cl)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
CACTVS 3.341CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
CACTVS 3.341CC(C)(C)[CH]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
ACDLabs 10.04Fc1ccc(cc1Cl)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)Cl)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
Name:N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide;
N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lambda6-benzo [d]isothiazol-7-ylmethyl}-methanesulfonamide
ChEMBL: CHEMBL469881
ZINC: ZINC000100425049
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).