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Summary Geometry Related PDB entries

QJL

Summary

Name:	(4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C24 H25 Cl N4 O3
Formal charge:	0
Formula weight:	452.933 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-4-[[2-(dimethylamino)ethanoylamino]methyl]-~{N}-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CC(=O)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKey	InChI	1.06	XTRUZCCFIYMEIT-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CN(C)CC(=O)NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

226707

数据于2024-10-30公开中

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