Chemical Components in the PDB

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T88 : Summary

Code

T88

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H30 Cl2 N2 O4 S

Formal charge

0

Molecular weight

489.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(Cl)ccc(c1)CCN(CC(COc2ccc(cc2)NS(=O)(C)=O)O)CCCC)Cl
SMILES CACTVS 3.385 CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILES OpenEye OEToolkits 2.0.6 CCCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
Canonical SMILES CACTVS 3.385 CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc2ccc(N[S](C)(=O)=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@H](COc2ccc(cc2)NS(=O)(=O)C)O

IUPAC InChI

InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m1/s1

IUPAC InChI key

NHYMWKHINJIWJL-LJQANCHMSA-N
T88

wwPDB Information

Atom count

61 (31 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