Chemical Components in the PDB

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OGE : Summary

Code

OGE

One-letter code

X

Molecule name

1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea

Formula

C8 H10 Br N3 O2

Formal charge

0

Molecular weight

260.088 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCNC(=O)Nc1ccc(Br)cn1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Br)NC(=O)NCCO
Canonical SMILES CACTVS 3.385 OCCNC(=O)Nc1ccc(Br)cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Br)NC(=O)NCCO

IUPAC InChI

InChI=1S/C8H10BrN3O2/c9-6-1-2-7(11-5-6)12-8(14)10-3-4-13/h1-2,5,13H,3-4H2,(H2,10,11,12,14)

IUPAC InChI key

DWHYNYBZZGQFNY-UHFFFAOYSA-N
OGE

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-05

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned