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Summary Geometry Related PDB entries

QVJ

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C23 H22 Cl N3 O4
Formal charge:	0
Formula weight:	439.891 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1
InChIKey	InChI	1.06	ZVIGUBNCYLIRDY-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)COCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

222036

PDB entries from 2024-07-03

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