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BioLiP

PDB CCD ID: 5QD
Number of entries in BioLiP: 1
Chemical formula: C9 H9 Cl2 N O
InChI: InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
InChIKey: MDSIORNLJCVXLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1Cl)Cl
Name:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
ZINC: ZINC000000139679
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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