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Summary Geometry Related PDB entries

OYX

Summary

Name:	N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide
Formula:	C24 H28 N2 O S
Formal charge:	0
Formula weight:	392.557 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1cncc2ccccc21)N(CCC1CCCCC1)Cc1cccs1
InChI	InChI	1.06	InChI=1S/C24H28N2OS/c27-24(15-21-17-25-16-20-9-4-5-11-23(20)21)26(18-22-10-6-14-28-22)13-12-19-7-2-1-3-8-19/h4-6,9-11,14,16-17,19H,1-3,7-8,12-13,15,18H2
InChIKey	InChI	1.06	COUGPWQMAYMVGH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4
SMILES	CACTVS	3.385	O=C(Cc1cncc2ccccc12)N(CCC3CCCCC3)Cc4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4

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