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BioLiP

PDB CCD ID: 8Y2
Number of entries in BioLiP: 1
Chemical formula: C26 H24 N2 O4 S2
InChI: InChI=1S/C26H24N2O4S2/c1-2-34(30,31)22-12-10-19(11-13-22)15-24(29)28-25-16-21(18-33-25)23-9-6-14-27-26(23)32-17-20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3,(H,28,29)
InChIKey: RHPSXPWLHPRNOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccccc4
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1
Name:2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide
ChEMBL: CHEMBL4176822
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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