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BioLiP

PDB CCD ID: GEH
Number of entries in BioLiP: 5
Chemical formula: C12 H16 Cl N O2 S
InChI: InChI=1S/C12H16ClNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
InChIKey: NDZCOUBEYALMJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCCS)Oc1ccc(cc1)Cl
CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
Name:2-(4-chloranylphenoxy)-2-methyl-~{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).
  • 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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