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Summary Geometry Related PDB entries

P5X

Summary

Name:	N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C24 H22 Cl N3 O S
Formal charge:	0
Formula weight:	435.969 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)N(C)C)sc1
InChI	InChI	1.03	InChI=1S/C24H22ClN3OS/c1-27(2)20-7-9-21(10-8-20)28(15-22-12-19(25)16-30-22)24(29)11-18-14-26-13-17-5-3-4-6-23(17)18/h3-10,12-14,16H,11,15H2,1-2H3
InChIKey	InChI	1.03	VADPVOZBGIXSAG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4

222624

PDB entries from 2024-07-17

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