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Summary Geometry Related PDB entries

K47

Summary

Name:	[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
Formula:	C22 H29 N7 O3
Formal charge:	0
Formula weight:	439.511 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
OpenEye OEToolkits	2.0.6	[(3~{S})-3-[8-(1-ethyl-5-methyl-pyrazol-4-yl)-9-methyl-purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
InChI	InChI	1.03	InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1
InChIKey	InChI	1.03	FHKPLLOSJHHKNU-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
SMILES	CACTVS	3.385	CCn1ncc(c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOCC5)C
SMILES	OpenEye OEToolkits	2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(=O)C5CCOCC5)C

221051

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