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Summary Geometry Related PDB entries

A1LZX

Summary

Name:	6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C22 H26 F N3 O3
Formal charge:	0
Formula weight:	399.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26FN3O3/c1-4-14(5-2)20-19-18(22(27)28)13-16(11-12-29-6-3)24-21(19)26(25-20)17-9-7-15(23)8-10-17/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,27,28)
InChIKey	InChI	1.06	WSSRYAYZCMEODB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1)C(CC)CC
SMILES	CACTVS	3.385	CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1)C(CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCC)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCC)C(=O)O

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