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Summary Geometry Related PDB entries

Q0I

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C22 H19 Cl N2 O3
Formal charge:	0
Formula weight:	394.851 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-~{N}-propanoyl-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N(c1cncc2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1
InChIKey	InChI	1.06	ODIAOSOAUUATBH-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc12)c3cncc4ccccc34
SMILES	CACTVS	3.385	CCC(=O)N(C(=O)[CH]1CCOc2ccc(Cl)cc12)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4)Cl

226707

數據於2024-10-30公開中

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