SEQ2FUN

BioLiP

PDB CCD ID: HUM
Number of entries in BioLiP: 1
Chemical formula: C24 H25 F N2 O6 S
InChI: InChI=1S/C24H25FN2O6S/c1-24(23(29)26-30,34(2,31)32)11-13-27-12-10-18(14-22(27)28)20-9-8-19(15-21(20)25)33-16-17-6-4-3-5-7-17/h3-10,12,14-15,30H,11,13,16H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKey: RPIBMYVEZQVKQW-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01C3(C=C(c1ccc(cc1F)OCc2ccccc2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
Name:(2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
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).