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Summary Geometry Related PDB entries

R8X

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H25 Cl N4 O4 S
Formal charge:	0
Formula weight:	488.987 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[2-methoxyethyl(methyl)sulfamoyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H25ClN4O4S/c1-27(9-10-32-2)33(30,31)28-14-17-7-8-18(24)11-20(17)21(15-28)23(29)26-22-13-25-12-16-5-3-4-6-19(16)22/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKey	InChI	1.06	WMOVBRSKQFDZDB-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	COCCN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

218853

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