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Summary Geometry Related PDB entries

A1H01

Summary

Name:	(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
Formula:	C18 H18 F N O6 S
Formal charge:	0
Formula weight:	395.402 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H18FNO6S/c1-10-7-12-13(20-10)5-6-14(17(12)19)26-27(21,22)11-8-15(23-2)18(25-4)16(9-11)24-3/h5-9,20H,1-4H3
InChIKey	InChI	1.06	PNOAFBNIWZMXQD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c([nH]1)ccc(c2F)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC

227111

数据于2024-11-06公开中

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