biopax-level3ChemicalStructure158003

Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure158003

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Predicate	Object
rdf:type	biopax3:ChemicalStructure
biopax3:structureData	<cml> <molecule id="CPD-690" title="adenosyl-cobyrinate a,c-diamide" formalCharge="-4" dictRef="dictCPD-690"> <atomArray> <atom id="CPD-690-atom1" elementType="C" x2="26002.0" y2="-139669.0"/> <atom id="CPD-690-atom2" elementType="C" x2="33238.0" y2="-135544.0"/> <atom id="CPD-690-atom3" elementType="C" x2="43631.0" y2="-133162.0"/> <atom id="CPD-690-atom4" elementType="C" x2="39392.0" y2="-137834.0"/> <atom id="CPD-690-atom5" elementType="N" x2="33551.0" y2="-127513.0"/> <atom id="CPD-690-atom6" elementType="C" x2="45224.0" y2="-120409.0"/> <atom id="CPD-690-atom7" elementType="C" x2="41157.0" y2="-127248.0"/> <atom id="CPD-690-atom8" elementType="C" x2="41289.0" y2="-113467.0"/> <atom id="CPD-690-atom9" elementType="C" x2="44305.0" y2="-107807.0"/> <atom id="CPD-690-atom10" elementType="N" x2="33288.0" y2="-113364.0"/> <atom id="CPD-690-atom11" elementType="N" x2="18855.0" y2="-126971.0"/> <atom id="CPD-690-atom12" elementType="C" x2="18855.0" y2="-135544.0"/> <atom id="CPD-690-atom13" elementType="C" x2="12954.0" y2="-137835.0"/> <atom id="CPD-690-atom14" elementType="C" x2="8325.0" y2="-132882.0"/> <atom id="CPD-690-atom15" elementType="C" x2="11511.0" y2="-126973.0"/> <atom id="CPD-690-atom16" elementType="C" x2="20527.0" y2="-106465.0"/> <atom id="CPD-690-atom17" elementType="N" x2="20687.0" y2="-113202.0"/> <atom id="CPD-690-atom18" elementType="C" x2="11978.0" y2="-113050.0"/> <atom id="CPD-690-atom19" elementType="C" x2="9972.0" y2="-107470.0"/> <atom id="CPD-690-atom20" elementType="C" x2="14628.0" y2="-102502.0"/> <atom id="CPD-690-atom21" elementType="C" x2="38315.0" y2="-101635.0"/> <atom id="CPD-690-atom22" elementType="C" x2="33396.0" y2="-106148.0"/> <atom id="CPD-690-atom23" elementType="C" x2="27626.0" y2="-102843.0"/> <atom id="CPD-690-atom24" elementType="COBALT" x2="27090.0" y2="-121003.0" formalCharge="1"/> <atom id="CPD-690-atom25" elementType="C" x2="36567.0" y2="-143624.0"/> <atom id="CPD-690-atom26" elementType="C" x2="51765.0" y2="-134562.0"/> <atom id="CPD-690-atom27" elementType="C" x2="38365.0" y2="-94951.0"/> <atom id="CPD-690-atom28" elementType="C" x2="14797.0" y2="-93558.0"/> <atom id="CPD-690-atom29" elementType="C" x2="4324.0" y2="-122938.0"/> <atom id="CPD-690-atom30" elementType="C" x2="4140.0" y2="-140036.0"/> <atom id="CPD-690-atom31" elementType="C" x2="11118.0" y2="-145879.0"/> <atom id="CPD-690-atom32" elementType="C" x2="25979.0" y2="-147921.0"/> <atom id="CPD-690-atom33" elementType="C" x2="57041.0" y2="-128218.0"/> <atom id="CPD-690-atom34" elementType="C" x2="65173.0" y2="-129618.0"/> <atom id="CPD-690-atom35" elementType="O" x2="68026.0" y2="-137360.0"/> <atom id="CPD-690-atom36" elementType="C" x2="51540.0" y2="-107810.0"/> <atom id="CPD-690-atom37" elementType="C" x2="49569.0" y2="-102539.0"/> <atom id="CPD-690-atom38" elementType="C" x2="44047.0" y2="-92921.0"/> <atom id="CPD-690-atom39" elementType="C" x2="45790.0" y2="-86290.0"/> <atom id="CPD-690-atom40" elementType="O" x2="42160.0" y2="-81690.0"/> <atom id="CPD-690-atom41" elementType="C" x2="27644.0" y2="-94364.0"/> <atom id="CPD-690-atom42" elementType="C" x2="17166.0" y2="-151492.0"/> <atom id="CPD-690-atom43" elementType="C" x2="15330.0" y2="-159535.0"/> <atom id="CPD-690-atom44" elementType="O" x2="21380.0" y2="-165147.0"/> <atom id="CPD-690-atom45" elementType="C" x2="336.0" y2="-130776.0"/> <atom id="CPD-690-atom46" elementType="C" x2="42667.0" y2="-146516.0"/> <atom id="CPD-690-atom47" elementType="C" x2="8889.0" y2="-96171.0"/> <atom id="CPD-690-atom48" elementType="C" x2="1865.0" y2="-105784.0"/> <atom id="CPD-690-atom49" elementType="H" x2="3957.0" y2="-115237.0"/> <atom id="CPD-690-atom50" elementType="C" x2="-5474.0" y2="-136635.0"/> <atom id="CPD-690-atom51" elementType="N" x2="-13453.0" y2="-134530.0"/> <atom id="CPD-690-atom52" elementType="O" x2="-3307.0" y2="-144596.0"/> <atom id="CPD-690-atom53" elementType="C" x2="50801.0" y2="-148566.0"/> <atom id="CPD-690-atom54" elementType="N" x2="51771.0" y2="-156760.0"/> <atom id="CPD-690-atom55" elementType="O" x2="57411.0" y2="-143629.0"/> <atom id="CPD-690-atom56" elementType="C" x2="-5872.0" y2="-110417.0"/> <atom id="CPD-690-atom57" elementType="O" x2="-6311.0" y2="-118657.0"/> <atom id="CPD-690-atom58" elementType="C" x2="7642.0" y2="-88441.0"/> <atom id="CPD-690-atom59" elementType="C" x2="-1351.0" y2="-90433.0"/> <atom id="CPD-690-atom60" elementType="O" x2="-1499.0" y2="-96664.0"/> <atom id="CPD-690-atom61" elementType="N" x2="80736.0" y2="-141859.0"/> <atom id="CPD-690-atom62" elementType="O" x2="43306.0" y2="-189353.0"/> <atom id="CPD-690-atom63" elementType="O" x2="58400.0" y2="-189179.0"/> <atom id="CPD-690-atom64" elementType="C" x2="87436.0" y2="-163256.0"/> <atom id="CPD-690-atom65" elementType="C" x2="60632.0" y2="-158635.0"/> <atom id="CPD-690-atom66" elementType="C" x2="38306.0" y2="-168904.0"/> <atom id="CPD-690-atom67" elementType="N" x2="87436.0" y2="-155262.0"/> <atom id="CPD-690-atom68" elementType="N" x2="81048.0" y2="-167868.0"/> <atom id="CPD-690-atom69" elementType="N" x2="65608.0" y2="-151180.0"/> <atom id="CPD-690-atom70" elementType="O" x2="50590.0" y2="-169473.0"/> <atom id="CPD-690-atom71" elementType="C" x2="81048.0" y2="-150651.0"/> <atom id="CPD-690-atom72" elementType="C" x2="73410.0" y2="-155262.0"/> <atom id="CPD-690-atom73" elementType="C" x2="73410.0" y2="-163256.0"/> <atom id="CPD-690-atom74" elementType="C" x2="47034.0" y2="-182078.0"/> <atom id="CPD-690-atom75" elementType="C" x2="54489.0" y2="-182078.0"/> <atom id="CPD-690-atom76" elementType="C" x2="44243.0" y2="-174894.0"/> <atom id="CPD-690-atom77" elementType="C" x2="56213.0" y2="-175206.0"/> <atom id="CPD-690-atom78" elementType="N" x2="65608.0" y2="-165918.0"/> <atom id="CPD-690-atom79" elementType="O" x2="-8617.0" y2="-86522.0" formalCharge="-1"/> <atom id="CPD-690-atom80" elementType="O" x2="-12790.0" y2="-105917.0" formalCharge="-1"/> <atom id="CPD-690-atom81" elementType="O" x2="7446.0" y2="-161968.0" formalCharge="-1"/> <atom id="CPD-690-atom82" elementType="O" x2="70450.0" y2="-123276.0" formalCharge="-1"/> <atom id="CPD-690-atom83" elementType="O" x2="54003.0" y2="-85507.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="CPD-690-bond1" atomRefs="CPD-690-atom77 CPD-690-atom78" order="1"/> <bond id="CPD-690-bond2" atomRefs="CPD-690-atom75 CPD-690-atom77" order="1"/> <bond id="CPD-690-bond3" atomRefs="CPD-690-atom74 CPD-690-atom75" order="1"/> <bond id="CPD-690-bond4" atomRefs="CPD-690-atom74 CPD-690-atom76" order="1"/> <bond id="CPD-690-bond5" atomRefs="CPD-690-atom78 CPD-690-atom73" order="1"/> <bond id="CPD-690-bond6" atomRefs="CPD-690-atom73 CPD-690-atom72" order="1"/> <bond id="CPD-690-bond7" atomRefs="CPD-690-atom72 CPD-690-atom71" order="2"/> <bond id="CPD-690-bond8" atomRefs="CPD-690-atom70 CPD-690-atom76" order="1"/> <bond id="CPD-690-bond9" atomRefs="CPD-690-atom70 CPD-690-atom77" order="1"/> <bond id="CPD-690-bond10" atomRefs="CPD-690-atom72 CPD-690-atom69" order="1"/> <bond id="CPD-690-bond11" atomRefs="CPD-690-atom68 CPD-690-atom73" order="2"/> <bond id="CPD-690-bond12" atomRefs="CPD-690-atom71 CPD-690-atom67" order="1"/> <bond id="CPD-690-bond13" atomRefs="CPD-690-atom66 CPD-690-atom76" order="1"/> <bond id="CPD-690-bond14" atomRefs="CPD-690-atom69 CPD-690-atom65" order="2"/> <bond id="CPD-690-bond15" atomRefs="CPD-690-atom65 CPD-690-atom78" order="1"/> <bond id="CPD-690-bond16" atomRefs="CPD-690-atom67 CPD-690-atom64" order="2"/> <bond id="CPD-690-bond17" atomRefs="CPD-690-atom64 CPD-690-atom68" order="1"/> <bond id="CPD-690-bond18" atomRefs="CPD-690-atom63 CPD-690-atom75" order="1"/> <bond id="CPD-690-bond19" atomRefs="CPD-690-atom62 CPD-690-atom74" order="1"/> <bond id="CPD-690-bond20" atomRefs="CPD-690-atom61 CPD-690-atom71" order="1"/> <bond id="CPD-690-bond21" atomRefs="CPD-690-atom59 CPD-690-atom79" order="1"/> <bond id="CPD-690-bond22" atomRefs="CPD-690-atom59 CPD-690-atom60" order="2"/> <bond id="CPD-690-bond23" atomRefs="CPD-690-atom58 CPD-690-atom59" order="1"/> <bond id="CPD-690-bond24" atomRefs="CPD-690-atom56 CPD-690-atom80" order="1"/> <bond id="CPD-690-bond25" atomRefs="CPD-690-atom56 CPD-690-atom57" order="2"/> <bond id="CPD-690-bond26" atomRefs="CPD-690-atom53 CPD-690-atom54" order="1"/> <bond id="CPD-690-bond27" atomRefs="CPD-690-atom53 CPD-690-atom55" order="2"/> <bond id="CPD-690-bond28" atomRefs="CPD-690-atom50 CPD-690-atom51" order="1"/> <bond id="CPD-690-bond29" atomRefs="CPD-690-atom50 CPD-690-atom52" order="2"/> <bond id="CPD-690-bond30" atomRefs="CPD-690-atom48 CPD-690-atom56" order="1"/> <bond id="CPD-690-bond31" atomRefs="CPD-690-atom46 CPD-690-atom53" order="1"/> <bond id="CPD-690-bond32" atomRefs="CPD-690-atom45 CPD-690-atom50" order="1"/> <bond id="CPD-690-bond33" atomRefs="CPD-690-atom43 CPD-690-atom44" order="2"/> <bond id="CPD-690-bond34" atomRefs="CPD-690-atom43 CPD-690-atom81" order="1"/> <bond id="CPD-690-bond35" atomRefs="CPD-690-atom42 CPD-690-atom43" order="1"/> <bond id="CPD-690-bond36" atomRefs="CPD-690-atom39 CPD-690-atom83" order="1"/> <bond id="CPD-690-bond37" atomRefs="CPD-690-atom39 CPD-690-atom40" order="2"/> <bond id="CPD-690-bond38" atomRefs="CPD-690-atom38 CPD-690-atom39" order="1"/> <bond id="CPD-690-bond39" atomRefs="CPD-690-atom34 CPD-690-atom82" order="1"/> <bond id="CPD-690-bond40" atomRefs="CPD-690-atom34 CPD-690-atom35" order="2"/> <bond id="CPD-690-bond41" atomRefs="CPD-690-atom33 CPD-690-atom34" order="1"/> <bond id="CPD-690-bond42" atomRefs="CPD-690-atom31 CPD-690-atom42" order="1"/> <bond id="CPD-690-bond43" atomRefs="CPD-690-atom28 CPD-690-atom58" order="1"/> <bond id="CPD-690-bond44" atomRefs="CPD-690-atom27 CPD-690-atom38" order="1"/> <bond id="CPD-690-bond45" atomRefs="CPD-690-atom26 CPD-690-atom33" order="1"/> <bond id="CPD-690-bond46" atomRefs="CPD-690-atom24 CPD-690-atom66" order="1"/> <bond id="CPD-690-bond47" atomRefs="CPD-690-atom23 CPD-690-atom41" order="1"/> <bond id="CPD-690-bond48" atomRefs="CPD-690-atom22 CPD-690-atom23" order="1"/> <bond id="CPD-690-bond49" atomRefs="CPD-690-atom21 CPD-690-atom22" order="1"/> <bond id="CPD-690-bond50" atomRefs="CPD-690-atom21 CPD-690-atom27" order="1"/> <bond id="CPD-690-bond51" atomRefs="CPD-690-atom20 CPD-690-atom28" order="1"/> <bond id="CPD-690-bond52" atomRefs="CPD-690-atom20 CPD-690-atom47" order="1"/> <bond id="CPD-690-bond53" atomRefs="CPD-690-atom19 CPD-690-atom20" order="1"/> <bond id="CPD-690-bond54" atomRefs="CPD-690-atom19 CPD-690-atom48" order="1"/> <bond id="CPD-690-bond55" atomRefs="CPD-690-atom18 CPD-690-atom19" order="1"/> <bond id="CPD-690-bond56" atomRefs="CPD-690-atom18 CPD-690-atom49" order="1"/> <bond id="CPD-690-bond57" atomRefs="CPD-690-atom17 CPD-690-atom18" order="1"/> <bond id="CPD-690-bond58" atomRefs="CPD-690-atom17 CPD-690-atom24" order="1"/> <bond id="CPD-690-bond59" atomRefs="CPD-690-atom16 CPD-690-atom23" order="2"/> <bond id="CPD-690-bond60" atomRefs="CPD-690-atom16 CPD-690-atom17" order="1"/> <bond id="CPD-690-bond61" atomRefs="CPD-690-atom20 CPD-690-atom16" order="1"/> <bond id="CPD-690-bond62" atomRefs="CPD-690-atom15 CPD-690-atom18" order="1"/> <bond id="CPD-690-bond63" atomRefs="CPD-690-atom15 CPD-690-atom29" order="1"/> <bond id="CPD-690-bond64" atomRefs="CPD-690-atom14 CPD-690-atom15" order="1"/> <bond id="CPD-690-bond65" atomRefs="CPD-690-atom14 CPD-690-atom30" order="1"/> <bond id="CPD-690-bond66" atomRefs="CPD-690-atom14 CPD-690-atom45" order="1"/> <bond id="CPD-690-bond67" atomRefs="CPD-690-atom13 CPD-690-atom14" order="1"/> <bond id="CPD-690-bond68" atomRefs="CPD-690-atom13 CPD-690-atom31" order="1"/> <bond id="CPD-690-bond69" atomRefs="CPD-690-atom12 CPD-690-atom13" order="1"/> <bond id="CPD-690-bond70" atomRefs="CPD-690-atom11 CPD-690-atom12" order="2"/> <bond id="CPD-690-bond71" atomRefs="CPD-690-atom15 CPD-690-atom11" order="1"/> <bond id="CPD-690-bond72" atomRefs="CPD-690-atom24 CPD-690-atom11" order="COORDINATION"/> <bond id="CPD-690-bond73" atomRefs="CPD-690-atom10 CPD-690-atom22" order="2"/> <bond id="CPD-690-bond74" atomRefs="CPD-690-atom24 CPD-690-atom10" order="COORDINATION"/> <bond id="CPD-690-bond75" atomRefs="CPD-690-atom21 CPD-690-atom9" order="1"/> <bond id="CPD-690-bond76" atomRefs="CPD-690-atom9 CPD-690-atom36" order="1"/> <bond id="CPD-690-bond77" atomRefs="CPD-690-atom9 CPD-690-atom37" order="1"/> <bond id="CPD-690-bond78" atomRefs="CPD-690-atom8 CPD-690-atom10" order="1"/> <bond id="CPD-690-bond79" atomRefs="CPD-690-atom9 CPD-690-atom8" order="1"/> <bond id="CPD-690-bond80" atomRefs="CPD-690-atom8 CPD-690-atom6" order="2"/> <bond id="CPD-690-bond81" atomRefs="CPD-690-atom6 CPD-690-atom7" order="1"/> <bond id="CPD-690-bond82" atomRefs="CPD-690-atom5 CPD-690-atom7" order="2"/> <bond id="CPD-690-bond83" atomRefs="CPD-690-atom24 CPD-690-atom5" order="COORDINATION"/> <bond id="CPD-690-bond84" atomRefs="CPD-690-atom4 CPD-690-atom25" order="1"/> <bond id="CPD-690-bond85" atomRefs="CPD-690-atom4 CPD-690-atom46" order="1"/> <bond id="CPD-690-bond86" atomRefs="CPD-690-atom7 CPD-690-atom3" order="1"/> <bond id="CPD-690-bond87" atomRefs="CPD-690-atom3 CPD-690-atom4" order="1"/> <bond id="CPD-690-bond88" atomRefs="CPD-690-atom3 CPD-690-atom26" order="1"/> <bond id="CPD-690-bond89" atomRefs="CPD-690-atom2 CPD-690-atom5" order="1"/> <bond id="CPD-690-bond90" atomRefs="CPD-690-atom4 CPD-690-atom2" order="1"/> <bond id="CPD-690-bond91" atomRefs="CPD-690-atom12 CPD-690-atom1" order="1"/> <bond id="CPD-690-bond92" atomRefs="CPD-690-atom2 CPD-690-atom1" order="2"/> <bond id="CPD-690-bond93" atomRefs="CPD-690-atom1 CPD-690-atom32" order="1"/> </bondArray> <formula concise="H 68 O 15 COBALT 1 N 11 C 55"/> <float title="molecularWeight" units="g/mol">1182.137</float> <string title="smiles">CC2(C1(=C(C)C6(=N5([Co+]48(N1=C(C(CCC(=O)[O-])2)C=C3(C(C)(C)C(CCC(=O)[O-])C(=N34)C(=C7(C(C([CH](C5(C(C6CCC([O-])=O)(CC(=O)N)C)C)N78)CC(=O)[O-])(C)CCC(=O)[O-]))C))CC9(OC(C(O)C(O)9)N%11(C=NC%10(=C(N)N=CN=C%10%11)))))))CC(=O)N</string> </molecule> </cml>
biopax3:structureFormat	CML