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Summary Geometry Related PDB entries

NUR

Summary

Name:	2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide
Formula:	C18 H15 Cl N2 O
Formal charge:	0
Formula weight:	310.778 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide
OpenEye OEToolkits	2.0.7	2-(3-chlorophenyl)-~{N}-isoquinolin-4-yl-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)N(C)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H15ClN2O/c1-21(18(22)10-13-5-4-7-15(19)9-13)17-12-20-11-14-6-2-3-8-16(14)17/h2-9,11-12H,10H2,1H3
InChIKey	InChI	1.06	XFUDGCDECOIROA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23
SMILES	CACTVS	3.385	CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl

227111

數據於2024-11-06公開中

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