Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure130226
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="THR" title="L-threonine" formalCharge="0" dictRef="dictTHR"> <atomArray> <atom id="THR-atom1" elementType="O" x2="1614.0" y2="1076.0" formalCharge="-1"/> <atom id="THR-atom2" elementType="C" x2="1542.0" y2="1036.0"/> <atom id="THR-atom3" elementType="C" x2="1470.0" y2="1076.0"/> <atom id="THR-atom4" elementType="C" x2="1400.0" y2="1036.0"/> <atom id="THR-atom5" elementType="C" x2="1328.0" y2="1076.0"/> <atom id="THR-atom6" elementType="O" x2="1542.0" y2="953.0"/> <atom id="THR-atom7" elementType="N" x2="1470.0" y2="1159.0" formalCharge="1"/> <atom id="THR-atom8" elementType="O" x2="1400.0" y2="953.0"/> </atomArray> <bondArray> <bond id="THR-bond1" atomRefs="THR-atom1 THR-atom2" order="1"/> <bond id="THR-bond2" atomRefs="THR-atom2 THR-atom3" order="1"/> <bond id="THR-bond3" atomRefs="THR-atom3 THR-atom4" order="1"/> <bond id="THR-bond4" atomRefs="THR-atom4 THR-atom5" order="1"/> <bond id="THR-bond5" atomRefs="THR-atom2 THR-atom6" order="2"/> <bond id="THR-bond6" atomRefs="THR-atom3 THR-atom7" order="1"/> <bond id="THR-bond7" atomRefs="THR-atom4 THR-atom8" order="1"/> </bondArray> <formula concise="H 9 N 1 C 4 O 3"/> <float title="molecularWeight" units="g/mol">119.12</float> <string title="smiles">CC(O)C([N+])C(=O)[O-]</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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