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Summary Geometry Related PDB entries

OEO

Summary

Name:	N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide
Formula:	C24 H23 N3 O S
Formal charge:	0
Formula weight:	401.524 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-~{N}-(thiophen-3-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1cncc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C
InChI	InChI	1.06	InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3
InChIKey	InChI	1.06	NWMNITATBGAXEW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4

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