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Summary Geometry Related PDB entries

R5O

Summary

Name:	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C21 H20 Cl N3 O5 S
Formal charge:	0
Formula weight:	461.919 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-4-methoxy-~{N}-[6-(methylsulfonylamino)isoquinolin-4-yl]-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChI	InChI	1.06	InChI=1S/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKey	InChI	1.06	OANVIGJLLAVHQQ-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc34
SMILES	CACTVS	3.385	CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C

227344

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