Chemical Components in the PDB

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R2W : Summary

Code

R2W

One-letter code

X

Molecule name

4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea

Formula

C16 H19 N3 O3 S2

Formal charge

0

Molecular weight

365.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)

IUPAC InChI key

UMQUYWSKTBKPEH-UHFFFAOYSA-N
R2W

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-26

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned