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Summary Geometry Related PDB entries

T06

Summary

Name:	6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C20 H22 F N3 O2
Formal charge:	0
Formula weight:	355.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)
InChIKey	InChI	1.03	IJUSQKANLCHLHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
SMILES	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O

229380

건을2024-12-25부터공개중

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