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Summary Geometry Related PDB entries

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Summary

Name:	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
Formula:	C28 H39 N9 O2
Formal charge:	0
Formula weight:	533.668 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
OpenEye OEToolkits	1.7.6	2-[1-[[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-yl-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C
InChI	InChI	1.03	InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3
InChIKey	InChI	1.03	SUPBDTZKRDSWGT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3
SMILES	CACTVS	3.370	CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O

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