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Summary Geometry Related PDB entries

P6R

Summary

Name:	N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C26 H25 Cl N2 O S
Formal charge:	0
Formula weight:	449.008 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)C(C)(C)C)sc1
InChI	InChI	1.03	InChI=1S/C26H25ClN2OS/c1-26(2,3)20-8-10-22(11-9-20)29(16-23-13-21(27)17-31-23)25(30)12-19-15-28-14-18-6-4-5-7-24(18)19/h4-11,13-15,17H,12,16H2,1-3H3
InChIKey	InChI	1.03	VAAIHZIVXKAKRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4

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