SEQ2FUN

BioLiP

PDB CCD ID: LNZ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N O5 S2
InChI: InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)
InChIKey: BQEHLOAHCIMXML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC
ACDLabs 12.01c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC
CACTVS 3.385COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O
Name:5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide
ChEMBL: CHEMBL3808396
ZINC: ZINC000584905612
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).