Chemical Components in the PDB

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5TI : Summary

Code

5TI

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

Formula

C14 H12 N2 O4

Formal charge

0

Molecular weight

272.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C=CC=C2C(=O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.385 COc1ccc(\C=C\C=C2C(=O)NC(=O)NC2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C=CC=C2C(=O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)

IUPAC InChI key

IXYLVJHFJKDHRM-UHFFFAOYSA-N
5TI

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-24

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned