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BioLiP

PDB CCD ID: TPM
Number of entries in BioLiP: 4
Chemical formula: C12 H18 N3
InChI: InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1
InChIKey: FWTCHDHYLQERRE-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC2=[NH+]CCCC2)N
CACTVS 3.341Nc1ccc(CNC2=[NH+]CCCC2)cc1
ACDLabs 10.04c1(ccc(N)cc1)CNC2=[NH+]CCCC2
Name:2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
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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