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BioLiP

PDB CCD ID: 8Y8
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N2 O4 S2
InChI: InChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25)
InChIKey: QMPAKLUOYZNDSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N
Name:~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBL: CHEMBL4173467
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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