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Summary Geometry Related PDB entries

1RE

Summary

Name:	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
Formula:	C22 H30 N6 O4
Formal charge:	0
Formula weight:	442.511 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
OpenEye OEToolkits	1.7.6	4-[[4-methoxy-6-(2-morpholin-4-ylethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbutoxy)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
InChI	InChI	1.03	InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)
InChIKey	InChI	1.03	VZBHPTCAQDOYJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1
SMILES	CACTVS	3.370	COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC

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건을2024-07-10부터공개중

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