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Summary Geometry Related PDB entries

HYS

Summary

Name:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C18 H22 Cl2 N2 O4 S
Formal charge:	0
Formula weight:	433.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethylamino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
InChI	InChI	1.03	InChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKey	InChI	1.03	GEFDXUZHLNJUMR-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CS(=O)(=O)Nc1ccc(cc1)OC[C@H](CNCCc2ccc(c(c2)Cl)Cl)O
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2)Cl)Cl)O

222624

数据于2024-07-17公开中

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