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

128132  0  0  0  0  0  0  0  0999 V2000
    9.9082    2.8804   -7.1489 C   0  0  0  0  0
    9.0617    2.3154   -6.0183 C   0  0  0  0  0
    8.8852    3.3389   -4.8980 C   0  0  0  0  0
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    5.4628    4.7173   -3.6084 N   0  0  0  0  0
    4.3807    3.8550   -3.0872 C   0  0  0  0  0
    4.6332    2.3613   -2.9543 C   0  0  0  0  0
    3.3115    1.6702   -2.7615 C   0  0  0  0  0
    2.5628    1.8027   -1.8082 O   0  0  0  0  0
    2.9816    0.8852   -3.8031 O   0  0  0  0  0
    3.9543    4.4915   -1.7590 C   0  0  0  0  0
    4.6796    4.3742   -0.7645 O   0  0  0  0  0
    2.8622    5.3039   -1.6721 N   0  0  0  0  0
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    7.4638    2.8031    0.7398 O   0  0  0  0  0
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   12.7894    2.1041   -1.1360 C   0  0  0  0  0
   13.7580    1.2864   -0.6169 N   0  0  0  0  0
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   13.7844   -0.9380    0.5589 C   0  0  0  0  0
   12.9452   -1.9550    1.0228 C   0  0  0  0  0
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   11.8076    0.2720   -0.2482 C   0  0  0  0  0
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   10.4297    6.4694    0.2033 O   0  0  0  0  0
   10.1157    4.9401    2.0499 C   0  0  0  0  0
   11.1943    5.6363    2.7409 N   0  0  0  0  0
   11.1951    6.9047    3.2367 C   0  0  0  0  0
   12.2674    7.5198    3.2065 O   0  0  0  0  0
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    8.0909    9.1569    3.3278 C   0  0  0  0  0
    8.4334   10.4456    2.8945 C   0  0  0  0  0
    7.7470   11.5603    3.3788 C   0  0  0  0  0
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    9.5485    5.4941    6.7937 O   0  0  0  0  0
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   13.6607   10.9920    8.0764 C   0  0  0  0  0
   12.8896   10.1971    7.2266 C   0  0  0  0  0
   15.0714   11.1440   10.0132 O   0  0  0  0  0
    9.6215    8.9155    6.9973 N   0  0  0  0  0
   10.0202    2.1406   -7.9471 H   0  0  0  0  0
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    9.5472    1.2021   -1.5158 H   0  0  0  0  0
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   12.1182    5.4127    2.3898 H   0  0  0  0  0
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    9.2417   10.5907    2.1802 H   0  0  0  0  0
    8.0198   12.5558    3.0382 H   0  0  0  0  0
    6.1850   12.2668    4.6832 H   0  0  0  0  0
    5.5712    9.9948    5.4675 H   0  0  0  0  0
    6.7782    8.0184    4.6232 H   0  0  0  0  0
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   12.4033   10.6561    6.3682 H   0  0  0  0  0
   15.0811   12.0629    9.6996 H   0  0  0  0  0
    9.4890    9.2772    6.0558 H   0  0  0  0  0
   10.0846    9.6523    7.5282 H   0  0  0  0  0
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M  END

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

>  <PubChem CID>
11051303

>  <Formula>
C50H59N9O10

>  <Molecular Weight>
946.075000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-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-GEQJWKGNSA-N

