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BioLiP

PDB CCD ID: PWI
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl2 N O
InChI: InChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3
InChIKey: FJNMVNJFSRLFRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CNCC#CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl
Name:4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
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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