Chemical Components in the PDB

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D3B : Summary

Code

D3B

One-letter code

X

Molecule name

1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

Formula

C15 H17 N3 O4 S

Formal charge

0

Molecular weight

335.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)

IUPAC InChI key

ITJAYNQSUKWUOO-UHFFFAOYSA-N
D3B

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-15

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned