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Summary Geometry Related PDB entries

3RW

Summary

Name:	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
Formula:	C21 H22 N8 O
Formal charge:	0
Formula weight:	402.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
OpenEye OEToolkits	1.7.2	(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
SMILES_CANONICAL	CACTVS	3.370	CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
SMILES	CACTVS	3.370	CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
SMILES	OpenEye OEToolkits	1.7.2	CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
InChI	InChI	1.03	InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
InChIKey	InChI	1.03	WMUOCKJUZCEMCY-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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