urea

Accession Number : KLM0000606

This work is released into the public domain; please see our release statement.

Doug Markham has contributed a molecular mechanics computation of the structure! See below for the details.

As part of a cooperative effort, this compound was donated by Eva C. Young, University of Minnesota, and independently checked by Toni Kazic and William B. Wise, University of Missouri - Columbia. Please see its listing in the University of Minnesota Biocatalysis/Biodegradation Database for additional information. If you are interested in donating or reviewing compounds, please email us !

Synonyms :

aquadrate
carbamide
carbamimidic acid
carbonyl diamide
carbonyldiamine
isourea
ureaphil
ureophil
local_primary_term(Urea)

Config Rule :

% urea


config(urea,[
        chain([
                amine,
                keto,
                amine])]).

Smiles String :

[NH2][C](=[O])[NH2]

urea

Terminal :

% urea

c(1,12,(0,nonchiral))-[o(1,nil)~~,n(2,nil)~,n(1,nil)~],
h(1,1,(0,nonchiral))-[n(1,nil)~],
h(2,1,(0,nonchiral))-[n(1,nil)~],
h(3,1,(0,nonchiral))-[n(2,nil)~],
h(4,1,(0,nonchiral))-[n(2,nil)~],
n(1,14,(0,nonchiral))-[h(1,nil)~,h(2,nil)~,c(1,nil)~],
n(2,14,(0,nonchiral))-[h(3,nil)~,h(4,nil)~,c(1,nil)~],
o(1,16,(0,nonchiral))-[c(1,nil)~~]

The Terminals for all the Config Rules are in Prolog Definite Clause Grammar (DCG) form.They can be checked in the Manual here.

The compound's PDB file can be seen here.

Doug Markham of the Institute for Cancer Research, Fox Chase Cancer Center,Philadelphia, PA, has contributed the following structure for urea. He computed this structure in sdf format using MacroModel, a molecular mechanics program. We have used Babel to convert the .sdf format to PDB format. You'll find it interesting to compare these structures to those computed using CONCORD.

Many thanks Doug!

Back to Klotho's home page.