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Summary Geometry Related PDB entries

971

Summary

Name:	1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
Synonyms:	Cpd1
Formula:	C20 H24 N8 O
Formal charge:	0
Formula weight:	392.458 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
OpenEye OEToolkits	2.0.6	1-methyl-4-[3-(6-piperazin-1-ylpyridin-2-yl)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
InChI	InChI	1.03	InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)
InChIKey	InChI	1.03	WPAGZAPRFWIYJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
SMILES	CACTVS	3.385	CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5

227344

數據於2024-11-13公開中

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