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Summary Geometry Related PDB entries

KGU

Summary

Name:	~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
Formula:	C24 H36 N6 O3
Formal charge:	0
Formula weight:	456.581 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H36N6O3/c1-4-29-20-15-18(25-22(31)17-27-13-11-26(3)12-14-27)19(28-9-7-6-8-10-28)16-21(20)30(5-2)24(33)23(29)32/h15-16H,4-14,17H2,1-3H3,(H,25,31)
InChIKey	InChI	1.03	IHQSAARJTQITPM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
SMILES	CACTVS	3.385	CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.6	CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C

220113

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