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Summary Geometry Related PDB entries

FU7

Summary

Name:	2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Formula:	C21 H21 Cl2 F2 N7 O2
Formal charge:	0
Formula weight:	512.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.7.0	2-azanyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(C)CNC(=O)N4Cc1c(nc(nc1c3c(OCCn2nccc2)cc(Cl)cc3Cl)N)C4
SMILES_CANONICAL	CACTVS	3.370	CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
SMILES	CACTVS	3.370	CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F
SMILES	OpenEye OEToolkits	1.7.0	CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F
InChI	InChI	1.03	InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
InChIKey	InChI	1.03	RIVRSBWWXQQZLY-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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