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Summary Geometry Related PDB entries

QOU

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C22 H22 Cl N3 O2
Formal charge:	0
Formula weight:	395.882 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-(2-methoxyethyl)-2,3-dihydro-1~{H}-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2NCCC(CCOC)(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H22ClN3O2/c1-28-11-9-22(8-10-25-19-7-6-16(23)12-18(19)22)21(27)26-20-14-24-13-15-4-2-3-5-17(15)20/h2-7,12-14,25H,8-11H2,1H3,(H,26,27)/t22-/m0/s1
InChIKey	InChI	1.06	KPHTXNLGFDQMPU-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC[C@]1(CCNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	COCC[C]1(CCNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCC[C@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	COCCC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

227344

數據於2024-11-13公開中

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