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Summary Geometry Related PDB entries

UXU

Summary

Name:	(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol
Formula:	C14 H10 F4 O3 S2
Formal charge:	0
Formula weight:	366.351 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H10F4O3S2/c1-23(20,21)13-10-9(5-14(17,18)12(10)19)11(22-13)6-2-7(15)4-8(16)3-6/h2-4,12,19H,5H2,1H3/t12-/m0/s1
InChIKey	InChI	1.06	UWHUYKGCGHNLEP-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
SMILES	CACTVS	3.385	C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C@H]2O)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F

223532

数据于2024-08-07公开中

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