Chemical Components in the PDB

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OJ4 : Summary

Code

OJ4

One-letter code

X

Molecule name

4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 4-[(2~{S})-2-oxidanyl-3-[(2~{R})-2-oxidanyl-3-(4-sulfamoylphenoxy)propyl]tellanyl-propoxy]benzenesulfonamide

Formula

C18 H24 N2 O8 S2 Te

Formal charge

0

Molecular weight

588.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1OCC(C[Te]CC(COc2ccc(cc2)S(N)(=O)=O)O)O)S(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(OC[CH](O)C[Te]C[CH](O)COc2ccc(cc2)[S](N)(=O)=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1OCC(C[Te]CC(COc2ccc(cc2)S(=O)(=O)N)O)O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(OC[C@H](O)C[Te]C[C@H](O)COc2ccc(cc2)[S](N)(=O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1OC[C@H](C[Te]C[C@H](COc2ccc(cc2)S(=O)(=O)N)O)O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C18H24N2O8S2Te/c19-29(23,24)17-5-1-15(2-6-17)27-9-13(21)11-31-12-14(22)10-28-16-3-7-18(8-4-16)30(20,25)26/h1-8,13-14,21-22H,9-12H2,(H2,19,23,24)(H2,20,25,26)/t13-,14+

IUPAC InChI key

JUPGTZUCOQORPY-OKILXGFUSA-N
OJ4

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-25

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned