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Summary Geometry Related PDB entries

QGO

Summary

Name:	(4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C23 H22 Cl N3 O3
Formal charge:	0
Formula weight:	423.892 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H22ClN3O3/c1-27(2)21(28)12-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)26-19-14-25-13-15-5-3-4-6-17(15)19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKey	InChI	1.06	KPAUUUFZYYGHRE-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CN(C)C(=O)C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

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