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Summary Geometry Related PDB entries

R6L

Summary

Name:	(4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-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-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-4-methoxy-~{N}-[7-(methylsulfamoyl)isoquinolin-4-yl]-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChI	InChI	1.06	InChI=1S/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKey	InChI	1.06	MJNZSTCPXGKUKK-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1ccc2c(NC(=O)[C@@]3(CCOc4ccc(Cl)cc34)OC)cncc2c1
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1ccc2c(NC(=O)[C]3(CCOc4ccc(Cl)cc34)OC)cncc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OC

218853

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