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Summary Geometry Related PDB entries

GZO

Summary

Name:	methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
Formula:	C20 H19 F N8 O2
Formal charge:	0
Formula weight:	422.416 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	WXXSNCNJFUAIDG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
SMILES	CACTVS	3.385	COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC

227111

数据于2024-11-06公开中

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