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BioLiP

PDB CCD ID: 6I9
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N3 O
InChI: InChI=1S/C23H25N3O/c1-15(2)23(27)24-18-9-10-20-19(13-18)22(26-11-4-12-26)14-21(25-20)17-7-5-16(3)6-8-17/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)
InChIKey: AFBJKYFELZJATR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)Nc1cc2c(nc(cc2N2CCC2)c2ccc(C)cc2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2cc(c3cc(ccc3n2)NC(=O)C(C)C)N4CCC4
CACTVS 3.385CC(C)C(=O)Nc1ccc2nc(cc(N3CCC3)c2c1)c4ccc(C)cc4
Name:N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide
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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