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BioLiP

PDB CCD ID: 9A0
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N2 O4 S
InChI: InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKey: QECSHZAJHGHAOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3
ACDLabs 12.01C(C(=O)Nc2ccc(C(C(=O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)=O
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
Name:2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
ChEMBL: CHEMBL4279420
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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