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Summary Geometry Related PDB entries

W9X

Summary

Name:	[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
Formula:	C23 H25 N7 O2
Formal charge:	0
Formula weight:	431.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H25N7O2/c1-12-5-6-17(31)13(2)20(12)30-21(24)18(19-22(30)27-15(4)14(3)26-19)23(32)28-9-10-29-16(11-28)7-8-25-29/h5-8,31H,9-11,24H2,1-4H3
InChIKey	InChI	1.06	BGGQMRVFAYRPSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
SMILES	CACTVS	3.385	Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O

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