
 Dynorphin A (1-13)

240242  0  0  0  0  0  0  0  0999 V2000
   -0.8029    6.8313   -2.8386 C   0  0  0  0  0
    0.2135    6.1576   -1.9243 C   0  0  0  0  0
    1.6820    6.2920   -2.3919 C   0  0  0  0  0
    2.0496    7.7753   -2.5886 C   0  0  0  0  0
    2.6959    5.6179   -1.4095 C   0  0  0  0  0
    2.2018    4.2279   -0.9315 C   0  0  0  0  0
    1.4383    4.1701    0.0460 O   0  0  0  0  0
    2.3423    3.0530   -1.5924 N   0  0  0  0  0
    3.2343    2.5486   -2.6480 C   0  0  0  0  0
    3.0421    3.2566   -3.9946 C   0  0  0  0  0
    3.5771    2.4333   -5.1728 C   0  0  0  0  0
    3.5504    3.2434   -6.4687 C   0  0  0  0  0
    4.1565    2.4537   -7.5290 N   0  0  0  0  0
    3.4670    1.9512   -8.4743 C   0  0  0  0  0
    2.1428    2.0041   -8.7331 N   0  0  0  0  0
    4.0856    1.2128   -9.4220 N   0  0  0  0  0
    4.6985    2.5011   -2.1544 C   0  0  0  0  0
    5.5889    3.1038   -2.7634 O   0  0  0  0  0
    4.9823    1.7936   -1.0079 N   0  0  0  0  0
    6.2725    1.9530   -0.3692 C   0  0  0  0  0
    6.1055    1.3876    1.0337 C   0  0  0  0  0
    4.6014    1.1660    1.1513 C   0  0  0  0  0
    4.1942    0.7915   -0.2655 C   0  0  0  0  0
    4.6458   -0.6333   -0.7190 C   0  0  0  0  0
    5.4576   -0.7914   -1.6431 O   0  0  0  0  0
    4.1503   -1.7903   -0.2097 N   0  0  0  0  0
    3.2021   -2.1493    0.8554 C   0  0  0  0  0
    3.7161   -1.8683    2.2728 C   0  0  0  0  0
    3.5508   -3.0725    3.2118 C   0  0  0  0  0
    4.1331   -2.7664    4.5957 C   0  0  0  0  0
    4.0210   -3.9687    5.5308 C   0  0  0  0  0
    4.5797   -3.6423    6.8377 N   0  0  0  0  0
    1.8267   -1.5437    0.5363 C   0  0  0  0  0
    1.5334   -0.3944    0.8782 O   0  0  0  0  0
    0.9313   -2.1894   -0.2647 N   0  0  0  0  0
    0.8777   -3.5703   -0.7787 C   0  0  0  0  0
    2.0870   -3.9505   -1.6523 C   0  0  0  0  0
    1.8381   -5.1623   -2.5755 C   0  0  0  0  0
    0.9229   -4.8159   -3.7516 C   0  0  0  0  0
    3.1745   -5.6828   -3.1155 C   0  0  0  0  0
    0.6539   -4.5140    0.4206 C   0  0  0  0  0
    1.5990   -5.0761    0.9831 O   0  0  0  0  0
   -0.5696   -4.6576    1.0060 N   0  0  0  0  0
   -1.9364   -4.4335    0.5099 C   0  0  0  0  0
   -2.2592   -3.0079    0.0553 C   0  0  0  0  0
   -3.7682   -2.7438   -0.0341 C   0  0  0  0  0
   -4.0477   -1.3139   -0.5093 C   0  0  0  0  0
   -5.5482   -1.0496   -0.6306 C   0  0  0  0  0
   -5.8060    0.3077   -1.0941 N   0  0  0  0  0
   -2.2413   -5.4758   -0.5663 C   0  0  0  0  0
   -1.5919   -5.6778   -1.5800 O   0  0  0  0  0
   -3.3131   -6.2376   -0.2742 O   0  0  0  0  0
    4.0414    5.6776   -1.9738 N   0  0  0  0  0
    5.1859    5.6527   -1.2049 C   0  0  0  0  0
    5.1952    5.3208   -0.0222 O   0  0  0  0  0
    6.4549    6.1272   -1.9575 C   0  0  0  0  0
    6.6923    7.6305   -1.7617 C   0  0  0  0  0
    7.0612    8.0259   -0.3274 C   0  0  0  0  0
    7.2549    9.5361   -0.2009 C   0  0  0  0  0
    7.5312    9.8684    1.1919 N   0  0  0  0  0
    8.7275   10.0729    1.5864 C   0  0  0  0  0
    9.8958   10.0131    0.9128 N   0  0  0  0  0
    8.9569   10.4079    2.8743 N   0  0  0  0  0
    7.6080    5.3232   -1.5834 N   0  0  0  0  0
    8.4800    4.8796   -2.5610 C   0  0  0  0  0
    8.5744    5.4347   -3.6533 O   0  0  0  0  0
    9.2036    3.5614   -2.2033 C   0  0  0  0  0
   10.2372    3.1816   -3.2752 C   0  0  0  0  0
   10.7634    1.7435   -3.1974 C   0  0  0  0  0
    9.6772    0.6856   -3.4049 C   0  0  0  0  0
   10.3215   -0.6236   -3.4823 N   0  0  0  0  0
    9.5732   -1.6592   -3.4415 C   0  0  0  0  0
    8.2293   -1.7769   -3.3545 N   0  0  0  0  0
   10.1369   -2.8859   -3.5203 N   0  0  0  0  0
    9.8075    3.6867   -0.8762 N   0  0  0  0  0
    9.8777    2.6399    0.0179 C   0  0  0  0  0
    9.2247    1.6079   -0.1013 O   0  0  0  0  0
   10.6647    2.9403    1.3096 C   0  0  0  0  0
    9.6737    3.4817    2.3531 C   0  0  0  0  0
   10.2162    3.4938    3.7963 C   0  0  0  0  0
    9.2492    4.2585    4.7041 C   0  0  0  0  0
   10.4213    2.0797    4.3447 C   0  0  0  0  0
   11.7433    3.9035    1.0672 N   0  0  0  0  0
   12.8710    3.4992    0.3724 C   0  0  0  0  0
   12.9462    2.4209   -0.2047 O   0  0  0  0  0
   14.0444    4.4925    0.4037 C   0  0  0  0  0
   14.5225    4.7496   -1.0368 C   0  0  0  0  0
   15.7542    5.6214   -1.0981 C   0  0  0  0  0
   17.0273    5.0669   -0.9073 C   0  0  0  0  0
   18.1586    5.8838   -0.9047 C   0  0  0  0  0
   18.0290    7.2578   -1.0981 C   0  0  0  0  0
   16.7692    7.8164   -1.3011 C   0  0  0  0  0
   15.6365    7.0029   -1.3031 C   0  0  0  0  0
   13.6523    5.7349    1.0916 N   0  0  0  0  0
   14.3854    6.4945    1.9587 C   0  0  0  0  0
   13.9088    7.5710    2.3240 O   0  0  0  0  0
   15.6998    5.9496    2.5271 C   0  0  0  0  0
   16.6816    6.9948    2.7333 N   0  0  0  0  0
   16.8510    7.8170    3.8054 C   0  0  0  0  0
   17.7979    8.6063    3.7895 O   0  0  0  0  0
   15.8430    7.7672    4.9602 C   0  0  0  0  0
   16.4435    8.2278    6.2041 N   0  0  0  0  0
   16.5053    9.4687    6.7614 C   0  0  0  0  0
   17.2539    9.6061    7.7350 O   0  0  0  0  0
   15.6236   10.6404    6.2823 C   0  0  0  0  0
   15.9382   11.0740    4.8427 C   0  0  0  0  0
   15.5337   12.5034    4.5528 C   0  0  0  0  0
   16.4461   13.5524    4.7396 C   0  0  0  0  0
   16.0690   14.8732    4.4863 C   0  0  0  0  0
   14.7768   15.1437    4.0478 C   0  0  0  0  0
   13.8588   14.1179    3.8613 C   0  0  0  0  0
   14.2351   12.7989    4.1165 C   0  0  0  0  0
   14.3665   16.4188    3.7907 O   0  0  0  0  0
   14.1941   10.3331    6.5320 N   0  0  0  0  0
   -1.8186    6.5632   -2.5296 H   0  0  0  0  0
   -0.6701    6.5138   -3.8775 H   0  0  0  0  0
   -0.7270    7.9215   -2.7917 H   0  0  0  0  0
   -0.0583    5.0971   -1.8791 H   0  0  0  0  0
    0.1042    6.5633   -0.9113 H   0  0  0  0  0
    1.7639    5.8020   -3.3701 H   0  0  0  0  0
    1.9024    8.3415   -1.6625 H   0  0  0  0  0
    1.4402    8.2363   -3.3719 H   0  0  0  0  0
    3.0917    7.9016   -2.8975 H   0  0  0  0  0
    2.7383    6.2249   -0.4933 H   0  0  0  0  0
    1.8423    2.3381   -1.0771 H   0  0  0  0  0
    2.9293    1.5028   -2.7883 H   0  0  0  0  0
    3.5419    4.2258   -4.0009 H   0  0  0  0  0
    1.9746    3.4490   -4.1608 H   0  0  0  0  0
    2.9756    1.5237   -5.2917 H   0  0  0  0  0
    4.6045    2.1048   -4.9774 H   0  0  0  0  0
    4.1483    4.1542   -6.3447 H   0  0  0  0  0
    2.5317    3.5763   -6.6874 H   0  0  0  0  0
    1.6488    2.7396   -8.2481 H   0  0  0  0  0
    1.9569    2.0448   -9.7287 H   0  0  0  0  0
    5.0527    1.0597   -9.1474 H   0  0  0  0  0
    3.6227    0.3270   -9.5813 H   0  0  0  0  0
    6.5528    3.0043   -0.3454 H   0  0  0  0  0
    7.0039    1.3897   -0.9521 H   0  0  0  0  0
    6.6467    0.4394    1.1296 H   0  0  0  0  0
    6.4826    2.0670    1.8033 H   0  0  0  0  0
    4.3681    0.4532    1.9267 H   0  0  0  0  0
    4.1198    2.1125    1.4327 H   0  0  0  0  0
    3.1317    0.8926   -0.4617 H   0  0  0  0  0
    4.6132   -2.5788   -0.6465 H   0  0  0  0  0
    3.1219   -3.2303    0.7751 H   0  0  0  0  0
    3.1798   -1.0270    2.7243 H   0  0  0  0  0
    4.7849   -1.6247    2.2410 H   0  0  0  0  0
    4.0642   -3.9439    2.7874 H   0  0  0  0  0
    2.4885   -3.3281    3.3027 H   0  0  0  0  0
    3.6079   -1.9064    5.0303 H   0  0  0  0  0
    5.1874   -2.4788    4.4910 H   0  0  0  0  0
    4.5573   -4.8268    5.1113 H   0  0  0  0  0
    2.9713   -4.2558    5.6521 H   0  0  0  0  0
    5.5638   -3.3947    6.7400 H   0  0  0  0  0
    4.5522   -4.4681    7.4344 H   0  0  0  0  0
    0.1032   -1.6252   -0.4066 H   0  0  0  0  0
   -0.0049   -3.6010   -1.4142 H   0  0  0  0  0
    2.9464   -4.1961   -1.0233 H   0  0  0  0  0
    2.3832   -3.0891   -2.2652 H   0  0  0  0  0
    1.3747   -5.9690   -1.9945 H   0  0  0  0  0
    1.3562   -4.0228   -4.3704 H   0  0  0  0  0
   -0.0618   -4.4794   -3.4184 H   0  0  0  0  0
    0.7687   -5.6931   -4.3894 H   0  0  0  0  0
    3.6896   -4.9169   -3.7058 H   0  0  0  0  0
    3.0224   -6.5591   -3.7542 H   0  0  0  0  0
    3.8374   -5.9807   -2.2960 H   0  0  0  0  0
   -0.5033   -5.3058    1.7839 H   0  0  0  0  0
   -2.5660   -4.6629    1.3797 H   0  0  0  0  0
   -1.8343   -2.8052   -0.9313 H   0  0  0  0  0
   -1.8175   -2.2926    0.7597 H   0  0  0  0  0
   -4.2310   -2.9034    0.9470 H   0  0  0  0  0
   -4.2292   -3.4529   -0.7317 H   0  0  0  0  0
   -3.5652   -1.1524   -1.4818 H   0  0  0  0  0
   -3.5998   -0.6011    0.1944 H   0  0  0  0  0
   -6.0384   -1.1944    0.3379 H   0  0  0  0  0
   -6.0013   -1.7559   -1.3347 H   0  0  0  0  0
   -5.3459    0.4647   -1.9899 H   0  0  0  0  0
   -5.3948    0.9798   -0.4464 H   0  0  0  0  0
   -3.3518   -6.9008   -0.9968 H   0  0  0  0  0
    4.1432    5.8972   -2.9559 H   0  0  0  0  0
    6.2708    5.9608   -3.0271 H   0  0  0  0  0
    5.7904    8.1783   -2.0629 H   0  0  0  0  0
    7.4989    7.9532   -2.4325 H   0  0  0  0  0
    7.9803    7.5140   -0.0185 H   0  0  0  0  0
    6.2742    7.7099    0.3669 H   0  0  0  0  0
    6.3312   10.0502   -0.4921 H   0  0  0  0  0
    8.0274    9.8941   -0.8904 H   0  0  0  0  0
    9.8520    9.5142    0.0350 H   0  0  0  0  0
   10.6643    9.6912    1.4898 H   0  0  0  0  0
    8.0726   10.6003    3.3363 H   0  0  0  0  0
    9.5782   11.2032    2.9610 H   0  0  0  0  0
    7.5099    4.7601   -0.7465 H   0  0  0  0  0
    8.4202    2.8002   -2.1671 H   0  0  0  0  0
   11.0912    3.8689   -3.2139 H   0  0  0  0  0
    9.8031    3.3230   -4.2734 H   0  0  0  0  0
   11.5326    1.6208   -3.9711 H   0  0  0  0  0
   11.2703    1.5721   -2.2418 H   0  0  0  0  0
    9.1353    0.8880   -4.3361 H   0  0  0  0  0
    8.9697    0.7172   -2.5721 H   0  0  0  0  0
    7.7385   -0.9319   -3.0748 H   0  0  0  0  0
    7.9499   -2.5348   -2.7442 H   0  0  0  0  0
   11.1205   -2.7821   -3.7505 H   0  0  0  0  0
    9.6685   -3.4689   -4.2015 H   0  0  0  0  0
   10.4372    4.4619   -0.7196 H   0  0  0  0  0
   11.1189    1.9955    1.6269 H   0  0  0  0  0
    8.7522    2.8852    2.3311 H   0  0  0  0  0
    9.3790    4.5013    2.0680 H   0  0  0  0  0
   11.1797    4.0163    3.8212 H   0  0  0  0  0
    8.2622    3.7837    4.7241 H   0  0  0  0  0
    9.1233    5.2894    4.3566 H   0  0  0  0  0
    9.6279    4.2978    5.7309 H   0  0  0  0  0
   10.7425    2.1125    5.3914 H   0  0  0  0  0
   11.1925    1.5402    3.7875 H   0  0  0  0  0
    9.4952    1.4965    4.2954 H   0  0  0  0  0
   11.9022    4.6136    1.7717 H   0  0  0  0  0
   14.8260    3.9935    0.9836 H   0  0  0  0  0
   13.7165    5.2125   -1.6224 H   0  0  0  0  0
   14.7401    3.8005   -1.5445 H   0  0  0  0  0
   17.1474    3.9953   -0.7602 H   0  0  0  0  0
   19.1443    5.4482   -0.7594 H   0  0  0  0  0
   18.9111    7.8938   -1.1024 H   0  0  0  0  0
   16.6690    8.8874   -1.4620 H   0  0  0  0  0
   14.6617    7.4593   -1.4626 H   0  0  0  0  0
   12.8513    6.2338    0.7195 H   0  0  0  0  0
   16.1713    5.2370    1.8530 H   0  0  0  0  0
   15.4807    5.4355    3.4671 H   0  0  0  0  0
   17.3305    7.1824    1.9755 H   0  0  0  0  0
   15.5296    6.7389    5.1491 H   0  0  0  0  0
   14.9722    8.3633    4.6951 H   0  0  0  0  0
   17.1504    7.6236    6.6068 H   0  0  0  0  0
   15.8744   11.4787    6.9472 H   0  0  0  0  0
   15.4511   10.4233    4.1084 H   0  0  0  0  0
   17.0146   10.9760    4.6524 H   0  0  0  0  0
   17.4564   13.3446    5.0859 H   0  0  0  0  0
   16.7913   15.6685    4.6380 H   0  0  0  0  0
   12.8516   14.3436    3.5249 H   0  0  0  0  0
   13.5084   12.0009    3.9840 H   0  0  0  0  0
   15.1028   17.0210    3.9854 H   0  0  0  0  0
   14.0748   10.2116    7.5390 H   0  0  0  0  0
   13.9518    9.4396    6.1150 H   0  0  0  0  0
  1  2  1  0  0  0
  1115  1  0  0  0
  1116  1  0  0  0
  1117  1  0  0  0
  2  3  1  0  0  0
  2118  1  0  0  0
  2119  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3120  1  0  0  0
  4121  1  0  0  0
  4122  1  0  0  0
  4123  1  0  0  0
  5 53  1  0  0  0
  5  6  1  0  0  0
  5124  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8125  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9126  1  0  0  0
 10 11  1  0  0  0
 10127  1  0  0  0
 10128  1  0  0  0
 11 12  1  0  0  0
 11129  1  0  0  0
 11130  1  0  0  0
 12 13  1  0  0  0
 12131  1  0  0  0
 12132  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15133  1  0  0  0
 15134  1  0  0  0
 16135  1  0  0  0
 16136  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20137  1  0  0  0
 20138  1  0  0  0
 21 22  1  0  0  0
 21139  1  0  0  0
 21140  1  0  0  0
 22 23  1  0  0  0
 22141  1  0  0  0
 22142  1  0  0  0
 23 24  1  0  0  0
 23143  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26144  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27145  1  0  0  0
 28 29  1  0  0  0
 28146  1  0  0  0
 28147  1  0  0  0
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 30 31  1  0  0  0
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 31 32  1  0  0  0
 31152  1  0  0  0
 31153  1  0  0  0
 32154  1  0  0  0
 32155  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35156  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 36157  1  0  0  0
 37 38  1  0  0  0
 37158  1  0  0  0
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 40164  1  0  0  0
 40165  1  0  0  0
 40166  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
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M  END

>  <Chemical Name>
Dynorphin A (1-13)

>  <PubChem CID>
25075996

>  <Formula>
C75H126N24O15

>  <Molecular Weight>
1603.986000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

>  <XlogP>
-4.200

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1

>  <InChI Key>
OVVIBUHLQIYUEU-IWIISZHXSA-N

