Chemical Components in the PDB

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O55 : Summary

Code

O55

One-letter code

X

Molecule name

1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

Formula

C16 H19 Br N4 O4 S

Formal charge

0

Molecular weight

443.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)

IUPAC InChI key

VTRVGGSRBCQHQF-UHFFFAOYSA-N
O55

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-05

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned