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Summary Geometry Related PDB entries

KIH

Summary

Name:	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
Formula:	C23 H23 F N4 O5 S
Formal charge:	0
Formula weight:	486.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
InChIKey	InChI	1.06	OZQLERCMHNNAPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
SMILES	CACTVS	3.385	COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)NCc4ccc(cc4)OS(=O)(=O)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)NCc4ccc(cc4)OS(=O)(=O)F

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