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Summary Geometry Related PDB entries

UY3

Summary

Name:	(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol
Formula:	C15 H12 F4 O3 S2
Formal charge:	0
Formula weight:	380.378 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-6,7-dihydro-4~{H}-2-benzothiophen-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12F4O3S2/c1-24(21,22)14-11-10(2-3-15(18,19)13(11)20)12(23-14)7-4-8(16)6-9(17)5-7/h4-6,13,20H,2-3H2,1H3/t13-/m0/s1
InChIKey	InChI	1.06	SSIWQCYLGHKCQZ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1sc(c2CCC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
SMILES	CACTVS	3.385	C[S](=O)(=O)c1sc(c2CCC(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)CCC([C@H]2O)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CCC(C2O)(F)F

222415

PDB entries from 2024-07-10

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