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BioLiP

PDB CCD ID: 74Y
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N3 O2
InChI: InChI=1S/C18H23N3O2/c1-14-8-9-16(18(22)21-10-4-2-3-5-11-21)17(20-14)19-13-15-7-6-12-23-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,20)
InChIKey: JCTPWJNVLSRFOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1
OpenEye OEToolkits 2.0.5Cc1ccc(c(n1)NCc2ccco2)C(=O)N3CCCCCC3
ACDLabs 12.01c2c(c(NCc1ccco1)nc(C)c2)C(=O)N3CCCCCC3
Name:(azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
ChEMBL: CHEMBL3919906
ZINC: ZINC000168438743
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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