BioLiP

PDB

BioLiP

PDB CCD ID:

LWQ

Number of entries in BioLiP:

Chemical formula:

C27 H23 N5 O2

InChI:

InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2

InChIKey:

KPOOEJJPTYXNTN-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C
CACTVS 3.385	C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15

Name:

~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

ChEMBL:

CHEMBL409247

ZINC:

ZINC000003986163

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).