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BioLiP

PDB CCD ID: 536
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N2 O
InChI: InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16)
InChIKey: MSZLGNZPMBNYEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(N1C=C(CCC1)C(=O)N)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC(=C2)C(=O)N
CACTVS 3.385NC(=O)C1=CN(CCC1)Cc2ccccc2
Name:1-benzyl-1,4,5,6-tetrahydropyridine-3-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).
  • 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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