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Summary Geometry PCM/PTM Related PDB entries

A1B6X

Summary

Name:	(6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Formula:	C13 H15 Br O3 S
Formal charge:	0
Formula weight:	331.225 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{S})-6-(4-bromanylthiolan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	BrC1CC(SC1)C1CCc2c(coc2C1)C(=O)O
InChI	InChI	1.06	InChI=1S/C13H15BrO3S/c14-8-4-12(18-6-8)7-1-2-9-10(13(15)16)5-17-11(9)3-7/h5,7-8,12H,1-4,6H2,(H,15,16)/t7-,8-,12-/m0/s1
InChIKey	InChI	1.06	AQCVVWRYLVUGNR-UBJUHAIHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)[C@@H]3C[C@H](Br)CS3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)[CH]3C[CH](Br)CS3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c(o1)C[C@H](CC2)C3CC(CS3)Br)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c(o1)CC(CC2)C3CC(CS3)Br)C(=O)O

254227

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