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Summary Geometry Related PDB entries

A1AU1

Summary

Name:	3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
Formula:	C15 H9 Cl2 F N2 O3 S
Formal charge:	0
Formula weight:	387.213 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	3,5-bis(chloranyl)-~{N}-(8-fluoranylisoquinolin-5-yl)-2-oxidanyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21
InChI	InChI	1.06	InChI=1S/C15H9Cl2FN2O3S/c16-8-5-11(17)15(21)14(6-8)24(22,23)20-13-2-1-12(18)10-7-19-4-3-9(10)13/h1-7,20-21H
InChIKey	InChI	1.06	WUOPNKAKZGINIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23
SMILES	CACTVS	3.385	Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F

227344

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