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BioLiP

PDB CCD ID: KMF
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N3 O2
InChI: InChI=1S/C19H23N3O2/c1-15(23)22-13-11-21(12-14-22)10-9-20-19(24)18-8-4-6-16-5-2-3-7-17(16)18/h2-8H,9-14H2,1H3,(H,20,24)
InChIKey: FZEKPYMSMRNNKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1
ACDLabs 12.01CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc32)CC1
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)CCNC(=O)c2cccc3c2cccc3
Name:N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
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)(download the PDF file).
  • 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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