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Summary Geometry Related PDB entries

EBE

Summary

Name:	(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
Formula:	C19 H16 F N3 O2
Formal charge:	0
Formula weight:	337.348 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1
InChIKey	InChI	1.03	SFXMVIQZYOMYOF-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F
SMILES	CACTVS	3.385	Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.6	Cc1ncc(cn1)c2ccc(cc2)C(c3ccccc3F)C(=O)NO

218853

数据于2024-04-24公开中

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