BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVT

Number of entries in BioLiP:

Chemical formula:

C27 H17 N3 O

InChI:

InChI=1S/C27H17N3O/c31-27-26-22-14-19-8-2-5-11-29(19)16-24(22)21-13-18-7-1-4-10-28(18)17-25(21)23(26)15-20-9-3-6-12-30(20)27/h1-17H/q+2

InChIKey:

XPULADKVNXYMFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c3C=C7C=CC=CN7C6=O
CACTVS 3.385	O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13
ACDLabs 12.01	O=C1c2c(C=C3C=CC=CN31)c1c[n+]3ccccc3cc1c1c[n+]3ccccc3cc21

Name:

(5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium

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).