
 Kisspeptin-10

177181  0  0  0  0  0  0  0  0999 V2000
    1.9392    3.4238   -0.1046 C   0  0  0  0  0
    2.2155    4.0632    1.2539 C   0  0  0  0  0
    1.3127    3.4525    2.3207 C   0  0  0  0  0
    3.7050    4.1080    1.6617 C   0  0  0  0  0
    4.5484    2.8172    1.7406 C   0  0  0  0  0
    4.2414    1.9923    3.0143 C   0  0  0  0  0
    3.6563    2.4538    3.9934 O   0  0  0  0  0
    4.7710    0.7186    3.0305 N   0  0  0  0  0
    4.5029   -0.1991    4.1369 C   0  0  0  0  0
    3.9827   -1.5364    3.5939 C   0  0  0  0  0
    2.7043   -1.3640    2.7576 C   0  0  0  0  0
    2.2174   -2.6867    2.1704 C   0  0  0  0  0
    3.2209   -3.1661    1.2272 N   0  0  0  0  0
    3.2637   -4.4100    0.9426 C   0  0  0  0  0
    2.4789   -5.4255    1.3620 N   0  0  0  0  0
    4.2146   -4.8745    0.1052 N   0  0  0  0  0
    5.7673   -0.4458    4.9991 C   0  0  0  0  0
    6.9035   -0.4018    4.5504 O   0  0  0  0  0
    5.4937   -0.8265    6.3017 N   0  0  0  0  0
    6.5445   -1.1218    7.2870 C   0  0  0  0  0
    7.1146    0.1608    7.9118 C   0  0  0  0  0
    8.2061   -0.0889    8.9312 C   0  0  0  0  0
    9.5220   -0.3499    8.5259 C   0  0  0  0  0
   10.5251   -0.5669    9.4747 C   0  0  0  0  0
   10.2237   -0.5292   10.8353 C   0  0  0  0  0
    8.9176   -0.2790   11.2491 C   0  0  0  0  0
    7.9139   -0.0620   10.3030 C   0  0  0  0  0
    5.8527   -1.9938    8.3469 C   0  0  0  0  0
    5.0503   -1.5575    9.1695 O   0  0  0  0  0
    6.0250   -3.3424    8.2086 N   0  0  0  0  0
    4.5319    1.9730    0.5393 N   0  0  0  0  0
    5.0840    2.1741   -0.6921 C   0  0  0  0  0
    5.0684    1.2423   -1.5015 O   0  0  0  0  0
    5.7834    3.4887   -1.0506 C   0  0  0  0  0
    7.2209    3.3331   -0.9568 N   0  0  0  0  0
    7.8867    3.6292    0.2085 C   0  0  0  0  0
    7.3558    4.3262    1.0773 O   0  0  0  0  0
    9.3713    3.2287    0.3166 C   0  0  0  0  0
    9.8879    2.1247   -0.6193 C   0  0  0  0  0
    9.3254    0.7626   -0.2875 C   0  0  0  0  0
    8.2833    0.1985   -1.0346 C   0  0  0  0  0
    7.7041   -1.0104   -0.6483 C   0  0  0  0  0
    8.1894   -1.6914    0.4636 C   0  0  0  0  0
    9.2577   -1.1658    1.1865 C   0  0  0  0  0
    9.8200    0.0564    0.8171 C   0  0  0  0  0
   10.1055    4.4688    0.1063 N   0  0  0  0  0
   10.9108    5.0361    1.0665 C   0  0  0  0  0
   11.1621    4.5031    2.1439 O   0  0  0  0  0
   11.5839    6.3369    0.6014 C   0  0  0  0  0
   11.6852    7.3009    1.7830 C   0  0  0  0  0
   12.4289    8.4543    1.3664 O   0  0  0  0  0
   12.9315    6.0395    0.1010 N   0  0  0  0  0
   13.0961    5.3119   -1.0540 C   0  0  0  0  0
   12.1338    4.8667   -1.6778 O   0  0  0  0  0
   14.5631    5.1480   -1.5189 C   0  0  0  0  0
   15.3699    4.4818   -0.3966 C   0  0  0  0  0
   16.7978    4.2198   -0.7983 C   0  0  0  0  0
   17.1874    3.1346   -1.2125 O   0  0  0  0  0
   17.6496    5.2776   -0.6927 N   0  0  0  0  0
   14.5643    4.3136   -2.7185 N   0  0  0  0  0
   14.0106    4.5712   -3.9352 C   0  0  0  0  0
   13.7024    3.5766   -4.6009 O   0  0  0  0  0
   13.7293    6.0088   -4.4421 C   0  0  0  0  0
   15.0051    6.8295   -4.6472 C   0  0  0  0  0
   15.9994    6.5108   -5.7358 C   0  0  0  0  0
   17.1615    7.2578   -5.8765 C   0  0  0  0  0
   17.8805    6.7718   -6.9271 N   0  0  0  0  0
   17.2246    5.7127   -7.4981 C   0  0  0  0  0
   17.6049    4.9220   -8.5923 C   0  0  0  0  0
   16.7575    3.8846   -8.9807 C   0  0  0  0  0
   15.5736    3.6536   -8.2999 C   0  0  0  0  0
   15.2125    4.4596   -7.2148 C   0  0  0  0  0
   16.0394    5.5175   -6.7797 C   0  0  0  0  0
   12.8432    5.9146   -5.6115 N   0  0  0  0  0
   12.3618    6.9475   -6.3717 C   0  0  0  0  0
   12.6276    8.1279   -6.1409 O   0  0  0  0  0
   11.4457    6.5300   -7.5673 C   0  0  0  0  0
   10.0695    6.0911   -7.0564 C   0  0  0  0  0
   10.0984    4.7324   -6.4047 C   0  0  0  0  0
   11.0885    4.0146   -6.3455 O   0  0  0  0  0
    8.9166    4.3431   -5.8471 N   0  0  0  0  0
   11.3731    7.6981   -8.4732 N   0  0  0  0  0
   10.6346    7.7469   -9.6372 C   0  0  0  0  0
    9.8161    6.8847   -9.9476 O   0  0  0  0  0
   10.8703    8.9897  -10.5323 C   0  0  0  0  0
   10.1569   10.2178   -9.9356 C   0  0  0  0  0
   10.2294   11.4629  -10.7964 C   0  0  0  0  0
    9.2606   11.7217  -11.7770 C   0  0  0  0  0
    9.3425   12.8723  -12.5676 C   0  0  0  0  0
   10.3943   13.7622  -12.3869 C   0  0  0  0  0
   11.3681   13.5228  -11.4247 C   0  0  0  0  0
   11.2829   12.3756  -10.6315 C   0  0  0  0  0
   10.4395   14.8698  -13.1817 O   0  0  0  0  0
   12.3232    9.1928  -10.7333 N   0  0  0  0  0
    2.6090    3.8209   -0.8736 H   0  0  0  0  0
    0.9131    3.6412   -0.4226 H   0  0  0  0  0
    2.0374    2.3349   -0.0730 H   0  0  0  0  0
    1.9113    5.1160    1.1625 H   0  0  0  0  0
    1.4713    2.3750    2.4195 H   0  0  0  0  0
    0.2596    3.6105    2.0631 H   0  0  0  0  0
    1.4835    3.9261    3.2930 H   0  0  0  0  0
    3.7701    4.6164    2.6331 H   0  0  0  0  0
    4.1906    4.8024    0.9710 H   0  0  0  0  0
    5.5880    3.1134    1.8824 H   0  0  0  0  0
    5.5509    0.5025    2.4157 H   0  0  0  0  0
    3.7359    0.2350    4.7885 H   0  0  0  0  0
    3.7806   -2.2235    4.4259 H   0  0  0  0  0
    4.7677   -2.0063    2.9868 H   0  0  0  0  0
    2.8798   -0.6594    1.9362 H   0  0  0  0  0
    1.9141   -0.9355    3.3856 H   0  0  0  0  0
    1.2736   -2.5153    1.6402 H   0  0  0  0  0
    2.0334   -3.3940    2.9866 H   0  0  0  0  0
    1.5928   -5.1277    1.7499 H   0  0  0  0  0
    2.3373   -6.1202    0.6378 H   0  0  0  0  0
    4.8823   -4.1367   -0.0986 H   0  0  0  0  0
    4.6878   -5.6909    0.4722 H   0  0  0  0  0
    4.5604   -0.6748    6.6730 H   0  0  0  0  0
    7.3388   -1.6926    6.7916 H   0  0  0  0  0
    6.3116    0.7471    8.3781 H   0  0  0  0  0
    7.5205    0.8086    7.1237 H   0  0  0  0  0
    9.7786   -0.3712    7.4687 H   0  0  0  0  0
   11.5456   -0.7579    9.1523 H   0  0  0  0  0
   11.0061   -0.6908   11.5723 H   0  0  0  0  0
    8.6786   -0.2478   12.3091 H   0  0  0  0  0
    6.8982    0.1305   10.6453 H   0  0  0  0  0
    6.6097   -3.7535    7.4942 H   0  0  0  0  0
    5.5479   -3.9507    8.8607 H   0  0  0  0  0
    4.1179    1.0505    0.6358 H   0  0  0  0  0
    5.4497    4.3279   -0.4518 H   0  0  0  0  0
    5.5450    3.7170   -2.0954 H   0  0  0  0  0
    7.6500    2.7454   -1.6536 H   0  0  0  0  0
    9.5095    2.9032    1.3556 H   0  0  0  0  0
   10.9827    2.0688   -0.5404 H   0  0  0  0  0
    9.6994    2.3722   -1.6714 H   0  0  0  0  0
    7.8887    0.6869   -1.9209 H   0  0  0  0  0
    6.8670   -1.4100   -1.2161 H   0  0  0  0  0
    7.7376   -2.6312    0.7664 H   0  0  0  0  0
    9.6451   -1.7003    2.0498 H   0  0  0  0  0
   10.6435    0.4588    1.4045 H   0  0  0  0  0
   10.1625    4.8373   -0.8396 H   0  0  0  0  0
   11.0196    6.8010   -0.2166 H   0  0  0  0  0
   12.2231    6.8498    2.6235 H   0  0  0  0  0
   10.6925    7.6117    2.1264 H   0  0  0  0  0
   12.6664    8.9383    2.1775 H   0  0  0  0  0
   13.6041    6.7746    0.2894 H   0  0  0  0  0
   14.9572    6.1373   -1.7637 H   0  0  0  0  0
   14.9228    3.5195   -0.1129 H   0  0  0  0  0
   15.3736    5.0926    0.5141 H   0  0  0  0  0
   17.4654    6.0633   -0.0857 H   0  0  0  0  0
   18.6213    5.0735   -0.9002 H   0  0  0  0  0
   14.5969    3.3082   -2.5706 H   0  0  0  0  0
   13.1289    6.5090   -3.6722 H   0  0  0  0  0
   15.5751    6.8231   -3.7093 H   0  0  0  0  0
   14.7149    7.8801   -4.7865 H   0  0  0  0  0
   17.5296    8.1025   -5.3086 H   0  0  0  0  0
   18.7685    7.1320   -7.2465 H   0  0  0  0  0
   18.5343    5.1010   -9.1226 H   0  0  0  0  0
   17.0291    3.2488   -9.8186 H   0  0  0  0  0
   14.9172    2.8382   -8.5946 H   0  0  0  0  0
   14.2817    4.2204   -6.7237 H   0  0  0  0  0
   12.5013    4.9662   -5.8044 H   0  0  0  0  0
   11.9477    5.7315   -8.1275 H   0  0  0  0  0
    9.3523    5.9969   -7.8764 H   0  0  0  0  0
    9.6677    6.8246   -6.3491 H   0  0  0  0  0
    8.0439    4.7622   -6.1390 H   0  0  0  0  0
    8.8860    3.4000   -5.4807 H   0  0  0  0  0
   12.1038    8.3875   -8.3369 H   0  0  0  0  0
   10.4385    8.7595  -11.5146 H   0  0  0  0  0
   10.5567   10.4486   -8.9392 H   0  0  0  0  0
    9.0987    9.9755   -9.7636 H   0  0  0  0  0
    8.4344   11.0324  -11.9350 H   0  0  0  0  0
    8.5899   13.0715  -13.3252 H   0  0  0  0  0
   12.1973   14.2068  -11.2784 H   0  0  0  0  0
   12.0530   12.1905   -9.8867 H   0  0  0  0  0
   11.2397   15.3734  -12.9600 H   0  0  0  0  0
   12.7696    9.5328   -9.8882 H   0  0  0  0  0
   12.7549    8.3030  -10.9830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 95  1  0  0  0
  1 96  1  0  0  0
  1 97  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 98  1  0  0  0
  3 99  1  0  0  0
  3100  1  0  0  0
  3101  1  0  0  0
  4  5  1  0  0  0
  4102  1  0  0  0
  4103  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5104  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8105  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9106  1  0  0  0
 10 11  1  0  0  0
 10107  1  0  0  0
 10108  1  0  0  0
 11 12  1  0  0  0
 11109  1  0  0  0
 11110  1  0  0  0
 12 13  1  0  0  0
 12111  1  0  0  0
 12112  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15113  1  0  0  0
 15114  1  0  0  0
 16115  1  0  0  0
 16116  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19117  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20118  1  0  0  0
 21 22  1  0  0  0
 21119  1  0  0  0
 21120  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23121  1  0  0  0
 24 25  2  0  0  0
 24122  1  0  0  0
 25 26  1  0  0  0
 25123  1  0  0  0
 26 27  2  0  0  0
 26124  1  0  0  0
 27125  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30126  1  0  0  0
 30127  1  0  0  0
 31 32  1  0  0  0
 31128  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34129  1  0  0  0
 34130  1  0  0  0
 35 36  1  0  0  0
 35131  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 38132  1  0  0  0
 39 40  1  0  0  0
 39133  1  0  0  0
 39134  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41135  1  0  0  0
 42 43  2  0  0  0
 42136  1  0  0  0
 43 44  1  0  0  0
 43137  1  0  0  0
 44 45  2  0  0  0
 44138  1  0  0  0
 45139  1  0  0  0
 46 47  1  0  0  0
 46140  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 52  1  0  0  0
 49 50  1  0  0  0
 49141  1  0  0  0
 50 51  1  0  0  0
 50142  1  0  0  0
 50143  1  0  0  0
 51144  1  0  0  0
 52 53  1  0  0  0
 52145  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 60  1  0  0  0
 55 56  1  0  0  0
 55146  1  0  0  0
 56 57  1  0  0  0
 56147  1  0  0  0
 56148  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59149  1  0  0  0
 59150  1  0  0  0
 60 61  1  0  0  0
 60151  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 74  1  0  0  0
 63 64  1  0  0  0
 63152  1  0  0  0
 64 65  1  0  0  0
 64153  1  0  0  0
 64154  1  0  0  0
 65 73  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66155  1  0  0  0
 67 68  1  0  0  0
 67156  1  0  0  0
 68 73  1  0  0  0
 68 69  2  0  0  0
 69 70  1  0  0  0
 69157  1  0  0  0
 70 71  2  0  0  0
 70158  1  0  0  0
 71 72  1  0  0  0
 71159  1  0  0  0
 72 73  2  0  0  0
 72160  1  0  0  0
 74 75  1  0  0  0
 74161  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 82  1  0  0  0
 77 78  1  0  0  0
 77162  1  0  0  0
 78 79  1  0  0  0
 78163  1  0  0  0
 78164  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81165  1  0  0  0
 81166  1  0  0  0
 82 83  1  0  0  0
 82167  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 94  1  0  0  0
 85 86  1  0  0  0
 85168  1  0  0  0
 86 87  1  0  0  0
 86169  1  0  0  0
 86170  1  0  0  0
 87 88  2  0  0  0
 87 92  1  0  0  0
 88 89  1  0  0  0
 88171  1  0  0  0
 89 90  2  0  0  0
 89172  1  0  0  0
 90 91  1  0  0  0
 90 93  1  0  0  0
 91 92  2  0  0  0
 91173  1  0  0  0
 92174  1  0  0  0
 93175  1  0  0  0
 94176  1  0  0  0
 94177  1  0  0  0
M  END

>  <Chemical Name>
Kisspeptin-10

>  <PubChem CID>
25240297

>  <Formula>
C63H83N17O14

>  <Molecular Weight>
1302.462000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

>  <InChI Key>
RITKWYDZSSQNJI-INXYWQKQSA-N

