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BioLiP

PDB CCD ID: 54R
Number of entries in BioLiP: 6
Chemical formula: C18 H21 Cl N2 O
InChI: InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
InChIKey: YKOOMRAFJFSHPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
CACTVS 3.385CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
ACDLabs 12.01C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O
Name:N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
ChEMBL: CHEMBL4117552
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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