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BioLiP

PDB CCD ID: YFO
Number of entries in BioLiP: 1
Chemical formula: C16 H18 Cl N O2 S
InChI: InChI=1S/C16H18ClNO2S/c1-16(2,3)15-10-13(21(4,19)20)9-14(18-15)11-5-7-12(17)8-6-11/h5-10H,1-4H3
InChIKey: WPGVJDOOLUMTSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(cc(n1)c1ccc(Cl)cc1)S(C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(n1)c2ccc(cc2)Cl)S(=O)(=O)C
CACTVS 3.385CC(C)(C)c1cc(cc(n1)c2ccc(Cl)cc2)[S](C)(=O)=O
Name:2-tert-butyl-6-(4-chlorophenyl)-4-(methanesulfonyl)pyridine
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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