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Summary Geometry Related PDB entries

2WN

Summary

Name:	4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
Formula:	C14 H7 Cl2 F N2 O5 S
Formal charge:	0
Formula weight:	405.185 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
OpenEye OEToolkits	1.7.6	2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5-(4-fluorosulfonyloxyphenyl)-1,3,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FS(=O)(=O)Oc3ccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)cc3
InChI	InChI	1.03	InChI=1S/C14H7Cl2FN2O5S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-1-3-9(4-2-7)24-25(17,21)22/h1-6,20H
InChIKey	InChI	1.03	RSJRYZBNJGGTGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(=O)=O)cc3
SMILES	CACTVS	3.385	Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(=O)=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)OS(=O)(=O)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)OS(=O)(=O)F

227344

数据于2024-11-13公开中

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