BioLiP

PDB

BioLiP

PDB CCD ID:

E9L

Number of entries in BioLiP:

Chemical formula:

C16 H15 N2 O

InChI:

InChI=1S/C16H14N2O/c1-11-5-7-12(8-6-11)14-10-15-13(16(19)17-14)4-3-9-18(15)2/h3-10H,1-2H3/p+1

InChIKey:

GDYXASJFPBVBDV-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C
CACTVS 3.385	C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)cc3
ACDLabs 12.01	O=C2N=C(C=C1C2=CC=C[NH+]1C)c3ccc(cc3)C

Name:

(1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium

ChEMBL:

CHEMBL3590650

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).