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Summary Geometry Related PDB entries

NQY

Summary

Name:	3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
Formula:	C26 H34 N6 O3
Formal charge:	0
Formula weight:	478.587 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits	2.0.7	3-methoxy-4-[[(10~{R})-8-methyl-9-oxidanylidene-1,3,8-triazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C
InChI	InChI	1.03	InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1
InChIKey	InChI	1.03	AVGGLPRMVXANOV-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C

231029

数据于2025-02-05公开中

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