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BioLiP

PDB CCD ID: 8Y5
Number of entries in BioLiP: 1
Chemical formula: C27 H23 N3 O4 S2
InChI: InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)
InChIKey: JXRNAZFJZOAFOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N
Name:~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBL: CHEMBL4159082
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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