SEQ2FUN

BioLiP

PDB CCD ID: HAY
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N2 O6 S
InChI: InChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m1/s1
InChIKey: QNBNKNVSGBGVPV-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(=O)NO)(C)S(C)(=O)=O)C(C=3)=O
Name:(2R)-4-{4-[4-(benzyloxy)phenyl]-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).