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Summary Geometry Related PDB entries

PUU

Summary

Name:	(4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C21 H18 Cl N3 O2
Formal charge:	0
Formula weight:	379.84 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1
InChIKey	InChI	1.06	OYAZCEPXBNBUAT-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES	CACTVS	3.385	CC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4

226707

数据于2024-10-30公开中

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