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Summary Geometry Related PDB entries

FWM

Summary

Name:	2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C21 H27 N3 O3 S
Formal charge:	0
Formula weight:	401.522 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits	2.0.6	2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
InChI	InChI	1.03	InChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2
InChIKey	InChI	1.03	CUMYYEWYWPAOFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	CACTVS	3.385	O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4

222415

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