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Summary Geometry Related PDB entries

I7J

Summary

Name:	propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
Formula:	C21 H24 F N5 O5 S
Formal charge:	0
Formula weight:	477.509 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
InChIKey	InChI	1.03	XTRUQJBVQBUKSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O
SMILES	CACTVS	3.385	CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)N1CCC(CC1)Oc2c3cnn(c3ncn2)c4ccc(cc4F)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)N1CCC(CC1)Oc2c3cnn(c3ncn2)c4ccc(cc4F)S(=O)(=O)C

222415

數據於2024-07-10公開中

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