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BioLiP

PDB CCD ID: T6H
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N O2 S
InChI: InChI=1S/C12H17NO2S/c1-12(2,11(14)13-8-9-16)15-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H,13,14)
InChIKey: BKIILAFCTOGNPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccccc1)C(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1ccccc1
Name:2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
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)(download the PDF file).
  • 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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