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BioLiP

PDB CCD ID: T6N
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N O2 S
InChI: InChI=1S/C13H19NO2S/c1-10-4-6-11(7-5-10)16-13(2,3)12(15)14-8-9-17/h4-7,17H,8-9H2,1-3H3,(H,14,15)
InChIKey: QMHUJMFZVOXMEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(OC(C)(C)C(=O)NCCS)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)OC(C)(C)C(=O)NCCS
Name:2-methyl-2-(4-methylphenoxy)-~{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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