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Summary Geometry Related PDB entries

QLO

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C22 H20 Cl N3 O3
Formal charge:	0
Formula weight:	409.866 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H20ClN3O3/c1-24-20(27)11-22(8-9-29-19-7-6-15(23)10-17(19)22)21(28)26-18-13-25-12-14-4-2-3-5-16(14)18/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,27)(H,26,28)/t22-/m0/s1
InChIKey	InChI	1.06	WFJMXJRCQHLHHH-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CNC(=O)C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

218853

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