Chemical Components in the PDB

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HYS : Summary

Code

HYS

One-letter code

X

Molecule name

N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
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

Formula

C18 H22 Cl2 N2 O4 S

Formal charge

0

Molecular weight

433.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
SMILES CACTVS 3.385 C[S](=O)(=O)Nc1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2)Cl)Cl)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)Nc1ccc(cc1)OC[C@H](CNCCc2ccc(c(c2)Cl)Cl)O

IUPAC InChI

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

IUPAC InChI key

GEFDXUZHLNJUMR-HNNXBMFYSA-N
HYS

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-30

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned