BioLiP

PDB

BioLiP

PDB CCD ID:

NNK

Number of entries in BioLiP:

Chemical formula:

C7 H11 N2

InChI:

InChI=1S/C7H11N2/c1-9-4-2-7(6-8)3-5-9/h2-5H,6,8H2,1H3/q+1

InChIKey:

BBCRICAXKQUDPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[n+]1ccc(CN)cc1
ACDLabs 12.01	NCc1cc[n+](cc1)C
OpenEye OEToolkits 1.7.0	C[n+]1ccc(cc1)CN

Name:

4-(aminomethyl)-1-methylpyridinium

ZINC:

ZINC000044249405

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).