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Summary Geometry Related PDB entries

O2I

Summary

Name:	4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
Formula:	C20 H13 F2 N3 O2
Formal charge:	0
Formula weight:	365.333 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H13F2N3O2/c1-25-18(7-6-12-2-4-13(11-23)5-3-12)24-17(20(25)27)10-14-8-15(21)19(26)16(22)9-14/h2-10,26H,1H3/b7-6+,17-10-
InChIKey	InChI	1.06	LESKMMBFOZYPDE-SVHBSCFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(cc3)C#N
SMILES	CACTVS	3.385	CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/c3ccc(cc3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3ccc(cc3)C#N

248942

數據於2026-02-11公開中

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