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BioLiP

PDB CCD ID: QTK
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N2
InChI: InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1
InChIKey: HEIRUXZPJJZCAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[n+]2ccc(cc2)N3CCCC3
CACTVS 3.385C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2
Name:1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
ChEMBL: CHEMBL1789489
ZINC: ZINC000071359440
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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