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Summary Geometry Related PDB entries

PWR

Summary

Name:	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C19 H15 Cl N2 O3
Formal charge:	0
Formula weight:	354.787 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-(2-oxidanidylisoquinolin-2-ium-4-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C19H15ClN2O3/c20-13-5-6-18-16(9-13)15(7-8-25-18)19(23)21-17-11-22(24)10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,21,23)/t15-/m1/s1
InChIKey	InChI	1.06	CJFRFTLFKMUSPS-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][n+]1cc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c4ccccc4c1
SMILES	CACTVS	3.385	[O-][n+]1cc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c4ccccc4c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c[n+](cc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c[n+](cc2NC(=O)C3CCOc4c3cc(cc4)Cl)[O-]

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