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Summary Geometry Related PDB entries

3SX

Summary

Name:	N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
Formula:	C24 H33 N3 O3 S
Formal charge:	0
Formula weight:	443.602 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
OpenEye OEToolkits	1.9.2	N-[[4-(4-ethanoylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCN(c1ccc(cc1)CN(CC(C)C)S(=O)(=O)Cc2ccccc2)CC3)C
InChI	InChI	1.03	InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
InChIKey	InChI	1.03	CYRKYCCPWKLCDV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3
SMILES	CACTVS	3.385	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O)(=O)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O)(=O)Cc3ccccc3

227344

数据于2024-11-13公开中

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