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BioLiP

PDB CCD ID: N9I
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O
InChI: InChI=1S/C17H19N3O/c1-12-5-7-18-10-14(12)9-17(21)20-16-4-2-3-13-6-8-19-11-15(13)16/h2-5,7,10,19H,6,8-9,11H2,1H3,(H,20,21)
InChIKey: IICDEQKQIDLVOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccncc1CC(=O)Nc1cccc2CCNCc21
OpenEye OEToolkits 2.0.7Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3
CACTVS 3.385Cc1ccncc1CC(=O)Nc2cccc3CCNCc23
Name:2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)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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