Chemical Components in the PDB

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HYY : Summary

Code

HYY

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H28 Cl2 N2 O4 S

Formal charge

0

Molecular weight

475.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
SMILES CACTVS 3.385 CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILES OpenEye OEToolkits 2.0.6 CCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
Canonical SMILES CACTVS 3.385 CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O

IUPAC InChI

InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1

IUPAC InChI key

GTHAOZQJYKITBT-SFHVURJKSA-N
HYY

wwPDB Information

Atom count

58 (30 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