
 Tyr-D-Phe-Gly-D-Trp-Nle-Asp-Phe-NH2

128132  0  0  0  0  0  0  0  0999 V2000
    2.1947    1.0409   -2.9668 C   0  0  0  0  0
    3.6620    1.3288   -2.6817 C   0  0  0  0  0
    4.2948    0.2140   -1.8447 C   0  0  0  0  0
    5.7307    0.5047   -1.3890 C   0  0  0  0  0
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    5.1967    1.6392    0.8644 C   0  0  0  0  0
    5.7459    1.2589    1.8952 O   0  0  0  0  0
    3.8806    2.0339    0.8082 N   0  0  0  0  0
    2.9848    2.1477    1.9649 C   0  0  0  0  0
    2.1072    3.3720    1.7185 C   0  0  0  0  0
    1.1600    3.7187    2.8201 C   0  0  0  0  0
    0.0108    4.0956    2.6652 O   0  0  0  0  0
    1.7219    3.7219    4.0395 O   0  0  0  0  0
    2.1200    0.8686    2.0885 C   0  0  0  0  0
    1.8048    0.1803    1.1221 O   0  0  0  0  0
    1.6935    0.5994    3.3790 N   0  0  0  0  0
    0.7342   -0.4712    3.6907 C   0  0  0  0  0
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    7.3707    1.9359   -0.2526 N   0  0  0  0  0
    8.0576    3.0489   -0.6987 C   0  0  0  0  0
    7.5127    3.9544   -1.3304 O   0  0  0  0  0
    9.5939    2.9874   -0.5057 C   0  0  0  0  0
   10.1049    1.9686   -1.5394 C   0  0  0  0  0
   11.5743    1.6629   -1.5440 C   0  0  0  0  0
   12.4071    1.4607   -0.4600 C   0  0  0  0  0
   13.6394    1.0797   -0.9259 N   0  0  0  0  0
   13.6303    1.0084   -2.2995 C   0  0  0  0  0
   14.6337    0.6118   -3.1931 C   0  0  0  0  0
   14.3370    0.6410   -4.5595 C   0  0  0  0  0
   13.0896    1.0603   -5.0123 C   0  0  0  0  0
   12.0950    1.4421   -4.1042 C   0  0  0  0  0
   12.3619    1.4085   -2.7185 C   0  0  0  0  0
   10.1884    4.3135   -0.7140 N   0  0  0  0  0
   10.2637    5.2378    0.3055 C   0  0  0  0  0
    9.8233    5.0258    1.4321 O   0  0  0  0  0
   10.9212    6.5650   -0.0870 C   0  0  0  0  0
   10.0168    7.5396   -0.6701 N   0  0  0  0  0
   10.4905    8.7941   -0.9979 C   0  0  0  0  0
   11.6597    9.1296   -0.7946 O   0  0  0  0  0
    9.4807    9.7495   -1.6662 C   0  0  0  0  0
    8.7867   10.6655   -0.6506 C   0  0  0  0  0
    7.8294    9.9390    0.2603 C   0  0  0  0  0
    8.2184    9.5852    1.5586 C   0  0  0  0  0
    7.3435    8.8876    2.3914 C   0  0  0  0  0
    6.0727    8.5423    1.9361 C   0  0  0  0  0
    5.6741    8.8957    0.6483 C   0  0  0  0  0
    6.5484    9.5905   -0.1883 C   0  0  0  0  0
   10.2631   10.5425   -2.6147 N   0  0  0  0  0
    9.7620   11.0038   -3.8086 C   0  0  0  0  0
    8.5906   10.8458   -4.1417 O   0  0  0  0  0
   10.7988   11.7998   -4.6380 C   0  0  0  0  0
   10.4149   11.8848   -6.1258 C   0  0  0  0  0
   10.5886   10.5689   -6.8524 C   0  0  0  0  0
    9.4938    9.7123   -7.0350 C   0  0  0  0  0
    9.6533    8.4847   -7.6780 C   0  0  0  0  0
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   12.0063    8.9439   -7.9770 C   0  0  0  0  0
   11.8472   10.1730   -7.3300 C   0  0  0  0  0
   11.0179    6.8981   -8.7599 O   0  0  0  0  0
   10.9084   13.1501   -4.0332 N   0  0  0  0  0
    1.7476    1.8687   -3.5258 H   0  0  0  0  0
    1.6309    0.9212   -2.0354 H   0  0  0  0  0
    2.0807    0.1277   -3.5585 H   0  0  0  0  0
    3.7251    2.2945   -2.1728 H   0  0  0  0  0
    4.2038    1.4339   -3.6286 H   0  0  0  0  0
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    6.1033   -0.3841   -0.8617 H   0  0  0  0  0
    5.5595    2.6325   -1.0079 H   0  0  0  0  0
    3.4227    2.0275   -0.0930 H   0  0  0  0  0
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    1.5101    3.2212    0.8090 H   0  0  0  0  0
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    0.7933   -1.2499    2.9214 H   0  0  0  0  0
    1.0061   -0.2443    5.8355 H   0  0  0  0  0
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    1.2715   -3.7570    4.6576 H   0  0  0  0  0
   -0.2310   -5.5495    5.4503 H   0  0  0  0  0
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   -2.6242   -0.2948    3.2825 H   0  0  0  0  0
    7.7818    1.3622    0.4794 H   0  0  0  0  0
    9.8075    2.6600    0.5185 H   0  0  0  0  0
    9.8138    2.3177   -2.5392 H   0  0  0  0  0
    9.5879    1.0095   -1.3992 H   0  0  0  0  0
   12.2283    1.5307    0.6057 H   0  0  0  0  0
   14.4355    0.8488   -0.3473 H   0  0  0  0  0
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   12.8794    1.0837   -6.0785 H   0  0  0  0  0
   11.1228    1.7546   -4.4741 H   0  0  0  0  0
   10.2078    4.6698   -1.6628 H   0  0  0  0  0
   11.7220    6.3734   -0.8113 H   0  0  0  0  0
   11.3903    6.9993    0.8033 H   0  0  0  0  0
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    8.7493    9.1596   -2.2308 H   0  0  0  0  0
    8.2278   11.4514   -1.1779 H   0  0  0  0  0
    9.5323   11.2017   -0.0485 H   0  0  0  0  0
    9.2072    9.8464    1.9305 H   0  0  0  0  0
    7.6554    8.6112    3.3955 H   0  0  0  0  0
    5.3936    7.9977    2.5866 H   0  0  0  0  0
    4.6810    8.6301    0.2952 H   0  0  0  0  0
    6.2221    9.8627   -1.1907 H   0  0  0  0  0
   11.1897   10.8403   -2.3223 H   0  0  0  0  0
   11.7738   11.3076   -4.5341 H   0  0  0  0  0
   11.0464   12.6285   -6.6318 H   0  0  0  0  0
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   12.9882    8.6580   -8.3394 H   0  0  0  0  0
   12.7127   10.8189   -7.2017 H   0  0  0  0  0
   11.9459    6.7653   -9.0122 H   0  0  0  0  0
    9.9872   13.5922   -4.0715 H   0  0  0  0  0
   11.5177   13.7292   -4.6094 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Tyr-D-Phe-Gly-D-Trp-Nle-Asp-Phe-NH2

>  <PubChem CID>
11136782

>  <Formula>
C50H59N9O10

>  <Molecular Weight>
946.075000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C50H59N9O10/c1-2-3-17-38(48(67)59-42(27-44(62)63)50(69)57-39(45(52)64)24-30-12-6-4-7-13-30)56-49(68)41(26-33-28-53-37-18-11-10-16-35(33)37)55-43(61)29-54-47(66)40(25-31-14-8-5-9-15-31)58-46(65)36(51)23-32-19-21-34(60)22-20-32/h4-16,18-22,28,36,38-42,53,60H,2-3,17,23-27,29,51H2,1H3,(H2,52,64)(H,54,66)(H,55,61)(H,56,68)(H,57,69)(H,58,65)(H,59,67)(H,62,63)/t36-,38-,39-,40+,41+,42-/m0/s1

>  <InChI Key>
DWHRPZRXNRDAQF-KCTXSUAESA-N

