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Summary Geometry Related PDB entries

A1AVT

Summary

Name:	(5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium
Formula:	C27 H17 N3 O
Formal charge:	2
Formula weight:	399.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2c(C=C3C=CC=CN31)c1c[n+]3ccccc3cc1c1c[n+]3ccccc3cc21
InChI	InChI	1.06	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	InChI	1.06	XPULADKVNXYMFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13
SMILES	CACTVS	3.385	O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c3C=C7C=CC=CN7C6=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c3C=C7C=CC=CN7C6=O

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