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Summary Geometry Related PDB entries

QZU

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C23 H20 Cl N3 O3
Formal charge:	0
Formula weight:	421.876 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=CC(=O)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H20ClN3O3/c1-2-21(28)26-14-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)27-19-13-25-12-15-5-3-4-6-17(15)19/h2-8,11-13H,1,9-10,14H2,(H,26,28)(H,27,29)/t23-/m0/s1
InChIKey	InChI	1.06	DWQRAXAUIMRQLB-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[C](CNC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

227111

건을2024-11-06부터공개중

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