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BioLiP

PDB CCD ID: H5U
Number of entries in BioLiP: 2
Chemical formula: C24 H26 F N3 O6 S2
InChI: InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26,29H,12-13H2,1-4H3/t22-/m1/s1
InChIKey: ZMOVBEOGACXUBZ-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccc(cc1)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(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
OpenEye OEToolkits 1.5.0CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O
CACTVS 3.341CC(C)(C)[CH]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
CACTVS 3.341CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
Name:N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
ChEMBL: CHEMBL578433
ZINC: ZINC000101287986
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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