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BioLiP

PDB CCD ID: 39K
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N O4 S3
InChI: InChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-7-5-4-6-8-19)16-21-11-14-23(29-21)20-9-12-22(13-10-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(Cc1ccc(s1)c2ccc(cc2)S(=O)(=O)C)S(=O)(=O)Cc3ccccc3
CACTVS 3.385CC(C)CN(Cc1sc(cc1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01O=S(=O)(N(Cc1sc(cc1)c2ccc(cc2)S(=O)(=O)C)CC(C)C)Cc3ccccc3
Name:N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
ChEMBL: CHEMBL3263696
ZINC: ZINC000098208412
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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