BioLiP

PDB

BioLiP

PDB CCD ID:

DEQ

Number of entries in BioLiP:

Chemical formula:

C30 H40 N4

InChI:

InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

InChIKey:

PCSWXVJAIHCTMO-UHFFFAOYSA-P

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
ACDLabs 10.04	c12ccccc1c(cc([n+]2CCCCCCCCCC[n+]4c3ccccc3c(N)cc4C)C)N
OpenEye OEToolkits 1.5.0	Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N

Name:

DEQUALINIUM;
DEQUADIN

ChEMBL:

CHEMBL333826

DrugBank:

DB04209

ZINC:

ZINC000001655706

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).