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Summary Geometry Related PDB entries

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Summary

Name:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
Formula:	C24 H22 Cl N3 O2 S
Formal charge:	0
Formula weight:	451.968 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(4-chloranylthiophen-2-yl)methyl]-~{N}-[4-(dimethylamino)phenyl]-2-(5-oxidanylisoquinolin-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(cc2)N(C)C)sc1
InChI	InChI	1.06	InChI=1S/C24H22ClN3O2S/c1-27(2)19-6-8-20(9-7-19)28(14-21-11-18(25)15-31-21)23(30)10-17-13-26-12-16-4-3-5-22(29)24(16)17/h3-9,11-13,15,29H,10,14H2,1-2H3
InChIKey	InChI	1.06	MFBXSZVUWIECDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)c34
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3c(ccc4)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3c(ccc4)O

226707

數據於2024-10-30公開中

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