SEQ2FUN

BioLiP

PDB CCD ID: JBA
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O6 S
InChI: InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
InChIKey: ZXMGACHEILAVEA-QFBILLFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
OpenEye OEToolkits 2.0.6C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
Name:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
ChEMBL: CHEMBL4437188
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).