Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure135435
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD0-2472" title="(R)-NADHX" formalCharge="-2" dictRef="dictCPD0-2472"> <atomArray> <atom id="CPD0-2472-atom1" elementType="O" x2="-10559.0" y2="72132.0"/> <atom id="CPD0-2472-atom2" elementType="O" x2="-2107.0" y2="52602.0"/> <atom id="CPD0-2472-atom3" elementType="C" x2="-8707.0" y2="57751.0"/> <atom id="CPD0-2472-atom4" elementType="C" x2="-5943.0" y2="65682.0"/> <atom id="CPD0-2472-atom5" elementType="C" x2="2562.0" y2="65515.0"/> <atom id="CPD0-2472-atom6" elementType="C" x2="4697.0" y2="57140.0"/> <atom id="CPD0-2472-atom7" elementType="C" x2="12375.0" y2="54444.0"/> <atom id="CPD0-2472-atom8" elementType="C" x2="-7579.0" y2="32582.0"/> <atom id="CPD0-2472-atom9" elementType="C" x2="-7626.0" y2="40861.0"/> <atom id="CPD0-2472-atom10" elementType="N" x2="-13917.0" y2="45476.0"/> <atom id="CPD0-2472-atom11" elementType="C" x2="-21991.0" y2="41223.0"/> <atom id="CPD0-2472-atom12" elementType="C" x2="-21852.0" y2="33444.0"/> <atom id="CPD0-2472-atom13" elementType="C" x2="-14918.0" y2="28916.0"/> <atom id="CPD0-2472-atom14" elementType="C" x2="-735.0" y2="28060.0"/> <atom id="CPD0-2472-atom15" elementType="N" x2="-756.0" y2="20785.0"/> <atom id="CPD0-2472-atom16" elementType="O" x2="6592.0" y2="31750.0"/> <atom id="CPD0-2472-atom17" elementType="O" x2="7418.0" y2="71533.0"/> <atom id="CPD0-2472-atom18" elementType="P" x2="29760.0" y2="54507.0"/> <atom id="CPD0-2472-atom19" elementType="O" x2="29760.0" y2="45301.0"/> <atom id="CPD0-2472-atom20" elementType="O" x2="29805.0" y2="63666.0" formalCharge="-1"/> <atom id="CPD0-2472-atom21" elementType="O" x2="40012.0" y2="54514.0"/> <atom id="CPD0-2472-atom22" elementType="P" x2="51088.0" y2="54507.0"/> <atom id="CPD0-2472-atom23" elementType="O" x2="51118.0" y2="45312.0"/> <atom id="CPD0-2472-atom24" elementType="O" x2="51096.0" y2="64068.0" formalCharge="-1"/> <atom id="CPD0-2472-atom25" elementType="O" x2="90094.0" y2="71715.0"/> <atom id="CPD0-2472-atom26" elementType="O" x2="72200.0" y2="71746.0"/> <atom id="CPD0-2472-atom27" elementType="O" x2="80936.0" y2="52506.0"/> <atom id="CPD0-2472-atom28" elementType="O" x2="59961.0" y2="54528.0"/> <atom id="CPD0-2472-atom29" elementType="C" x2="87718.0" y2="57411.0"/> <atom id="CPD0-2472-atom30" elementType="C" x2="85234.0" y2="65072.0"/> <atom id="CPD0-2472-atom31" elementType="C" x2="76907.0" y2="65072.0"/> <atom id="CPD0-2472-atom32" elementType="C" x2="74305.0" y2="57243.0"/> <atom id="CPD0-2472-atom33" elementType="C" x2="66577.0" y2="54829.0"/> <atom id="CPD0-2472-atom34" elementType="N" x2="74829.0" y2="45416.0"/> <atom id="CPD0-2472-atom35" elementType="C" x2="67615.0" y2="41411.0"/> <atom id="CPD0-2472-atom36" elementType="N" x2="67590.0" y2="33083.0"/> <atom id="CPD0-2472-atom37" elementType="C" x2="74743.0" y2="28885.0"/> <atom id="CPD0-2472-atom38" elementType="C" x2="81981.0" y2="41218.0"/> <atom id="CPD0-2472-atom39" elementType="C" x2="81922.0" y2="33013.0"/> <atom id="CPD0-2472-atom40" elementType="N" x2="89691.0" y2="30481.0"/> <atom id="CPD0-2472-atom41" elementType="C" x2="94514.0" y2="36981.0"/> <atom id="CPD0-2472-atom42" elementType="N" x2="89808.0" y2="43683.0"/> <atom id="CPD0-2472-atom43" elementType="N" x2="74706.0" y2="20681.0"/> <atom id="CPD0-2472-atom44" elementType="O" x2="20923.0" y2="54548.0"/> <atom id="CPD0-2472-atom45" elementType="O" x2="-29053.0" y2="45399.0"/> </atomArray> <bondArray> <bond id="CPD0-2472-bond1" atomRefs="CPD0-2472-atom11 CPD0-2472-atom45" order="1"/> <bond id="CPD0-2472-bond2" atomRefs="CPD0-2472-atom18 CPD0-2472-atom44" order="1"/> <bond id="CPD0-2472-bond3" atomRefs="CPD0-2472-atom7 CPD0-2472-atom44" order="1"/> <bond id="CPD0-2472-bond4" atomRefs="CPD0-2472-atom29 CPD0-2472-atom42" order="1"/> <bond id="CPD0-2472-bond5" atomRefs="CPD0-2472-atom37 CPD0-2472-atom43" order="1"/> <bond id="CPD0-2472-bond6" atomRefs="CPD0-2472-atom38 CPD0-2472-atom42" order="1"/> <bond id="CPD0-2472-bond7" atomRefs="CPD0-2472-atom42 CPD0-2472-atom41" order="1"/> <bond id="CPD0-2472-bond8" atomRefs="CPD0-2472-atom41 CPD0-2472-atom40" order="2"/> <bond id="CPD0-2472-bond9" atomRefs="CPD0-2472-atom40 CPD0-2472-atom39" order="1"/> <bond id="CPD0-2472-bond10" atomRefs="CPD0-2472-atom39 CPD0-2472-atom38" order="2"/> <bond id="CPD0-2472-bond11" atomRefs="CPD0-2472-atom39 CPD0-2472-atom37" order="1"/> <bond id="CPD0-2472-bond12" atomRefs="CPD0-2472-atom37 CPD0-2472-atom36" order="2"/> <bond id="CPD0-2472-bond13" atomRefs="CPD0-2472-atom36 CPD0-2472-atom35" order="1"/> <bond id="CPD0-2472-bond14" atomRefs="CPD0-2472-atom35 CPD0-2472-atom34" order="2"/> <bond id="CPD0-2472-bond15" atomRefs="CPD0-2472-atom34 CPD0-2472-atom38" order="1"/> <bond id="CPD0-2472-bond16" atomRefs="CPD0-2472-atom3 CPD0-2472-atom10" order="1"/> <bond id="CPD0-2472-bond17" atomRefs="CPD0-2472-atom31 CPD0-2472-atom26" order="1"/> <bond id="CPD0-2472-bond18" atomRefs="CPD0-2472-atom30 CPD0-2472-atom25" order="1"/> <bond id="CPD0-2472-bond19" atomRefs="CPD0-2472-atom33 CPD0-2472-atom28" order="1"/> <bond id="CPD0-2472-bond20" atomRefs="CPD0-2472-atom32 CPD0-2472-atom33" order="1"/> <bond id="CPD0-2472-bond21" atomRefs="CPD0-2472-atom29 CPD0-2472-atom30" order="1"/> <bond id="CPD0-2472-bond22" atomRefs="CPD0-2472-atom31 CPD0-2472-atom30" order="1"/> <bond id="CPD0-2472-bond23" atomRefs="CPD0-2472-atom27 CPD0-2472-atom29" order="1"/> <bond id="CPD0-2472-bond24" atomRefs="CPD0-2472-atom32 CPD0-2472-atom31" order="1"/> <bond id="CPD0-2472-bond25" atomRefs="CPD0-2472-atom32 CPD0-2472-atom27" order="1"/> <bond id="CPD0-2472-bond26" atomRefs="CPD0-2472-atom22 CPD0-2472-atom24" order="1"/> <bond id="CPD0-2472-bond27" atomRefs="CPD0-2472-atom22 CPD0-2472-atom23" order="2"/> <bond id="CPD0-2472-bond28" atomRefs="CPD0-2472-atom22 CPD0-2472-atom28" order="1"/> <bond id="CPD0-2472-bond29" atomRefs="CPD0-2472-atom21 CPD0-2472-atom22" order="1"/> <bond id="CPD0-2472-bond30" atomRefs="CPD0-2472-atom18 CPD0-2472-atom21" order="1"/> <bond id="CPD0-2472-bond31" atomRefs="CPD0-2472-atom18 CPD0-2472-atom20" order="1"/> <bond id="CPD0-2472-bond32" atomRefs="CPD0-2472-atom18 CPD0-2472-atom19" order="2"/> <bond id="CPD0-2472-bond33" atomRefs="CPD0-2472-atom5 CPD0-2472-atom17" order="1"/> <bond id="CPD0-2472-bond34" atomRefs="CPD0-2472-atom8 CPD0-2472-atom14" order="1"/> <bond id="CPD0-2472-bond35" atomRefs="CPD0-2472-atom14 CPD0-2472-atom16" order="2"/> <bond id="CPD0-2472-bond36" atomRefs="CPD0-2472-atom14 CPD0-2472-atom15" order="1"/> <bond id="CPD0-2472-bond37" atomRefs="CPD0-2472-atom12 CPD0-2472-atom13" order="1"/> <bond id="CPD0-2472-bond38" atomRefs="CPD0-2472-atom11 CPD0-2472-atom12" order="1"/> <bond id="CPD0-2472-bond39" atomRefs="CPD0-2472-atom10 CPD0-2472-atom11" order="1"/> <bond id="CPD0-2472-bond40" atomRefs="CPD0-2472-atom9 CPD0-2472-atom10" order="1"/> <bond id="CPD0-2472-bond41" atomRefs="CPD0-2472-atom8 CPD0-2472-atom9" order="2"/> <bond id="CPD0-2472-bond42" atomRefs="CPD0-2472-atom8 CPD0-2472-atom13" order="1"/> <bond id="CPD0-2472-bond43" atomRefs="CPD0-2472-atom4 CPD0-2472-atom1" order="1"/> <bond id="CPD0-2472-bond44" atomRefs="CPD0-2472-atom6 CPD0-2472-atom7" order="1"/> <bond id="CPD0-2472-bond45" atomRefs="CPD0-2472-atom3 CPD0-2472-atom4" order="1"/> <bond id="CPD0-2472-bond46" atomRefs="CPD0-2472-atom5 CPD0-2472-atom4" order="1"/> <bond id="CPD0-2472-bond47" atomRefs="CPD0-2472-atom2 CPD0-2472-atom3" order="1"/> <bond id="CPD0-2472-bond48" atomRefs="CPD0-2472-atom6 CPD0-2472-atom5" order="1"/> <bond id="CPD0-2472-bond49" atomRefs="CPD0-2472-atom6 CPD0-2472-atom2" order="1"/> </bondArray> <formula concise="H 29 P 2 N 7 C 21 O 15"/> <float title="molecularWeight" units="g/mol">681.445</float> <string title="smiles">C(C1(OC(C(C1O)O)N2(C=C(CCC2O)C(N)=O)))OP(=O)([O-])OP(OCC3(OC(C(C3O)O)N5(C=NC4(C(=NC=NC=45)N))))(=O)[O-]</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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