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Summary Geometry Related PDB entries

IX5

Summary

Name:	1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:	C21 H23 N7 O2
Formal charge:	0
Formula weight:	405.453 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits	2.0.7	4-[1-methyl-6-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(nc1COc1nc(N2CCOCC2)c2cnn(C)c2n1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C21H23N7O2/c1-26-13-17(15-6-4-3-5-7-15)23-18(26)14-30-21-24-19-16(12-22-27(19)2)20(25-21)28-8-10-29-11-9-28/h3-7,12-13H,8-11,14H2,1-2H3
InChIKey	InChI	1.03	YAVBWJKGJBVIKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5
SMILES	CACTVS	3.385	Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5

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건을2024-07-10부터공개중

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