BioLiP

PDB

BioLiP

PDB CCD ID:

TPM

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CNC2=[NH+]CCCC2)N
CACTVS 3.341	Nc1ccc(CNC2=[NH+]CCCC2)cc1
ACDLabs 10.04	c1(ccc(N)cc1)CNC2=[NH+]CCCC2

Name:

2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).