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Summary Geometry Related PDB entries

A1L1E

Summary

Name:	NE52-QQ57
Synonyms:	2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
Formula:	C24 H28 N6 O
Formal charge:	0
Formula weight:	416.519 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3
InChIKey	InChI	1.06	HXPQWNPLNIEJOW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5
SMILES	CACTVS	3.385	CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c2nc(cc(n2n1)C)C)Cc3ccc(cc3)c4nnc(o4)C5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2nc(cc(n2n1)C)C)Cc3ccc(cc3)c4nnc(o4)C5CCNCC5

237992

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