Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5LL : Summary

Code

5LL

One-letter code

X

Molecule name

5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Formula

C11 H8 N2 O4

Formal charge

0

Molecular weight

232.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)C=CC=C2C(=O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.385 O=C1NC(=O)C(=C/C=C/c2occc2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)/C=C/C=C2C(=O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+

IUPAC InChI key

PRGJOMANJQAXIH-HNQUOIGGSA-N
5LL

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned