Chemical Components in the PDB

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GJB : Summary

Code

GJB

One-letter code

X

Molecule name

1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.7.6 1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=O)CC(=O)N1)CCc2ccccc2
SMILES CACTVS 3.370 O=C1CC(=O)N(CCc2ccccc2)C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O
Canonical SMILES CACTVS 3.370 O=C1CC(=O)N(CCc2ccccc2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O

IUPAC InChI

InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)

IUPAC InChI key

MHIKXQXNKSZIGX-UHFFFAOYSA-N
GJB

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-30

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned