Chemical Components in the PDB

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5OT : Summary

Code

5OT

One-letter code

X

Molecule name

1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea

Formula

C13 H12 I N3 O2 S2

Formal charge

0

Molecular weight

433.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)

IUPAC InChI key

JXJJQOHWSVYHLS-UHFFFAOYSA-N
5OT

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-30

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned