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BioLiP

PDB CCD ID: OBJ
Number of entries in BioLiP: 1
Chemical formula: C10 H11 Cl2 N O2 S
InChI: InChI=1S/C10H11Cl2NO2S/c11-8-2-1-7(5-9(8)12)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
InChIKey: DCPNTZSINCTHRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385SCCNC(=O)COc1ccc(Cl)c(Cl)c1
ACDLabs 12.01C(CNC(=O)COc1cc(c(cc1)Cl)Cl)S
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(=O)NCCS)Cl)Cl
Name:2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
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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