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Summary Geometry Related PDB entries

A1JLI

Summary

Name:	~{N}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-carboxamide
Formula:	C24 H26 N5 O2
Formal charge:	1
Formula weight:	416.496 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25N5O2/c30-23-12-21(28-22-6-1-2-9-29(22)23)24(31)26-14-17-7-8-18-11-19(27-20(18)10-17)15-25-13-16-4-3-5-16/h1-2,6-11,16,25,27H,3-5,12-15H2/p+1
InChIKey	InChI	1.06	VMUOJHYOXXOXGL-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3
SMILES	CACTVS	3.385	O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5

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