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BioLiP

PDB CCD ID: A1BBV
Number of entries in BioLiP: 2
Chemical formula: C26 H23 N3 O3
InChI: InChI=1S/C26H23N3O3/c1-32-25-20(9-5-10-21(25)17-27)16-24(30)28-22-12-13-23-19(15-22)11-6-14-29(23)26(31)18-7-3-2-4-8-18/h2-5,7-10,12-13,15H,6,11,14,16H2,1H3,(H,28,30)
InChIKey: FBPFRQJGDYZWBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4ccccc4)cccc1C#N
OpenEye OEToolkits 2.0.7COc1c(cccc1C#N)CC(=O)Nc2ccc3c(c2)CCCN3C(=O)c4ccccc4
ACDLabs 14.52N#Cc1cccc(CC(=O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC
Name:N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide
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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