
 d[Leu4,Orn8]VP

135138  0  0  0  0  0  0  0  0999 V2000
    5.1606    6.0553   -3.6379 C   0  0  0  0  0
    6.3248    5.2687   -3.0247 C   0  0  0  0  0
    7.5823    5.4938   -3.8640 C   0  0  0  0  0
    6.5005    5.6754   -1.5447 C   0  0  0  0  0
    7.3656    4.7119   -0.7136 C   0  0  0  0  0
    7.0751    4.8292    0.8036 C   0  0  0  0  0
    6.2952    5.6489    1.2735 O   0  0  0  0  0
    7.7596    3.9081    1.5821 N   0  0  0  0  0
    8.0955    4.1919    2.9943 C   0  0  0  0  0
    6.8697    4.3934    3.9407 C   0  0  0  0  0
    6.5247    3.5723    4.7903 O   0  0  0  0  0
    6.2701    5.6201    3.8070 N   0  0  0  0  0
    5.0590    6.0291    4.5261 C   0  0  0  0  0
    5.0816    7.5395    4.7885 C   0  0  0  0  0
    6.4461    7.9919    5.9369 S   0  0  0  0  0
    7.3688    9.5488    4.9592 S   0  0  0  0  0
    8.6099    8.7061    3.9062 C   0  0  0  0  0
    9.1915    9.7269    2.9364 C   0  0  0  0  0
   10.3832    9.1910    2.1693 C   0  0  0  0  0
   11.0225    8.1923    2.4841 O   0  0  0  0  0
   10.7373    9.9963    1.1035 N   0  0  0  0  0
   11.8674    9.6494    0.2370 C   0  0  0  0  0
   11.3737    8.5802   -0.7566 C   0  0  0  0  0
   10.8084    8.8473   -1.8146 O   0  0  0  0  0
   11.5265    7.2893   -0.2853 N   0  0  0  0  0
   10.9270    6.1638   -1.0023 C   0  0  0  0  0
    9.4859    5.9814   -0.4698 C   0  0  0  0  0
    8.9726    6.7722    0.3214 O   0  0  0  0  0
    8.8089    4.8622   -0.9298 N   0  0  0  0  0
   11.7939    4.9073   -0.8056 C   0  0  0  0  0
   11.7613    3.9745   -1.9976 C   0  0  0  0  0
   12.2630    4.4006   -3.2369 C   0  0  0  0  0
   12.2118    3.5616   -4.3494 C   0  0  0  0  0
   11.6667    2.2854   -4.2339 C   0  0  0  0  0
   11.1837    1.8433   -3.0033 C   0  0  0  0  0
   11.2370    2.6801   -1.8870 C   0  0  0  0  0
   12.3850   10.8927   -0.4999 C   0  0  0  0  0
   13.6713   10.6322   -1.2504 C   0  0  0  0  0
   13.6430   10.3246   -2.6183 C   0  0  0  0  0
   14.8246   10.0471   -3.3056 C   0  0  0  0  0
   16.0370   10.0777   -2.6293 C   0  0  0  0  0
   16.0884   10.3821   -1.2728 C   0  0  0  0  0
   14.9046   10.6573   -0.5836 C   0  0  0  0  0
   17.1671    9.7971   -3.3387 O   0  0  0  0  0
    3.8943    5.7048    3.5685 C   0  0  0  0  0
    3.6540    6.4260    2.5943 O   0  0  0  0  0
    3.2530    4.4903    3.7147 N   0  0  0  0  0
    2.3801    3.9998    2.6765 C   0  0  0  0  0
    2.1947    2.5315    3.0125 C   0  0  0  0  0
    2.6768    2.3727    4.4594 C   0  0  0  0  0
    3.0021    3.7637    4.9686 C   0  0  0  0  0
    1.9757    4.6288    5.7538 C   0  0  0  0  0
    2.2188    5.8412    5.8990 O   0  0  0  0  0
    0.8603    4.2426    6.3989 N   0  0  0  0  0
    0.0233    3.0437    6.5216 C   0  0  0  0  0
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   -2.6860    1.7011    4.0547 C   0  0  0  0  0
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    0.6908    1.8887    7.3045 C   0  0  0  0  0
    0.6507    0.7186    6.9116 O   0  0  0  0  0
    1.2815    2.1220    8.5142 N   0  0  0  0  0
    1.1635    3.2931    9.3687 C   0  0  0  0  0
   -0.1336    3.2235   10.1704 C   0  0  0  0  0
   -1.2242    3.5452    9.7087 O   0  0  0  0  0
   -0.0348    2.6724   11.4147 N   0  0  0  0  0
    8.9635    3.0476    3.5305 C   0  0  0  0  0
    9.7646    3.5032    4.7237 C   0  0  0  0  0
   10.9195    3.9020    4.6305 O   0  0  0  0  0
    9.1229    3.4513    5.9216 N   0  0  0  0  0
    4.2309    5.8651   -3.0908 H   0  0  0  0  0
    4.9949    5.7589   -4.6793 H   0  0  0  0  0
    5.3538    7.1330   -3.6167 H   0  0  0  0  0
    6.0621    4.2044   -3.0738 H   0  0  0  0  0
    7.9713    6.5093   -3.7357 H   0  0  0  0  0
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    5.4984    5.7030   -1.0958 H   0  0  0  0  0
    6.8878    6.6998   -1.4811 H   0  0  0  0  0
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    8.5088    3.4711    1.0592 H   0  0  0  0  0
    8.6688    5.1289    2.9963 H   0  0  0  0  0
    6.3472    6.0241    2.8674 H   0  0  0  0  0
    4.9828    5.4796    5.4654 H   0  0  0  0  0
    5.1922    8.0948    3.8503 H   0  0  0  0  0
    4.1403    7.8585    5.2482 H   0  0  0  0  0
    8.1388    7.8919    3.3467 H   0  0  0  0  0
    9.3876    8.2843    4.5510 H   0  0  0  0  0
    9.5449   10.6158    3.4752 H   0  0  0  0  0
    8.4223   10.0432    2.2214 H   0  0  0  0  0
   10.0003   10.5564    0.6897 H   0  0  0  0  0
   12.6645    9.2219    0.8584 H   0  0  0  0  0
   11.5368    7.2228    0.7357 H   0  0  0  0  0
   10.8400    6.4364   -2.0602 H   0  0  0  0  0
    9.1943    4.4008   -1.7452 H   0  0  0  0  0
   12.8448    5.1881   -0.6513 H   0  0  0  0  0
   11.4918    4.3727    0.1043 H   0  0  0  0  0
   12.7016    5.3921   -3.3445 H   0  0  0  0  0
   12.6033    3.9035   -5.3046 H   0  0  0  0  0
   11.6312    1.6310   -5.1013 H   0  0  0  0  0
   10.7743    0.8402   -2.9136 H   0  0  0  0  0
   10.8681    2.3107   -0.9329 H   0  0  0  0  0
   12.5623   11.7025    0.2209 H   0  0  0  0  0
   11.6260   11.2843   -1.1902 H   0  0  0  0  0
   12.6973   10.2880   -3.1569 H   0  0  0  0  0
   14.7964    9.8050   -4.3640 H   0  0  0  0  0
   17.0321   10.4071   -0.7374 H   0  0  0  0  0
   14.9511   10.8899    0.4783 H   0  0  0  0  0
   17.9301    9.8644   -2.7420 H   0  0  0  0  0
    2.8135    4.1563    1.6839 H   0  0  0  0  0
    1.4310    4.5442    2.7371 H   0  0  0  0  0
    1.1579    2.2196    2.8663 H   0  0  0  0  0
    2.8090    1.9076    2.3522 H   0  0  0  0  0
    1.9984    1.7997    5.0774 H   0  0  0  0  0
    3.6063    1.7866    4.4337 H   0  0  0  0  0
    3.9005    3.7258    5.5906 H   0  0  0  0  0
    0.4174    5.0730    6.7796 H   0  0  0  0  0
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   -2.7663    2.5911    3.4206 H   0  0  0  0  0
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    1.5784    1.2585    8.9532 H   0  0  0  0  0
    2.0233    3.2947   10.0456 H   0  0  0  0  0
    1.1775    4.2251    8.8050 H   0  0  0  0  0
    0.8133    2.2613   11.7786 H   0  0  0  0  0
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    8.3710    2.1633    3.7939 H   0  0  0  0  0
    9.5998    3.8251    6.7315 H   0  0  0  0  0
    8.1160    3.3086    5.9809 H   0  0  0  0  0
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M  END

>  <Chemical Name>
d[Leu4,Orn8]VP

>  <PubChem CID>
16109445

>  <Formula>
C46H65N11O11S2

>  <Molecular Weight>
1012.212000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H65N11O11S2/c1-26(2)20-31-41(63)55-34(23-37(48)59)44(66)56-35(46(68)57-18-7-11-36(57)45(67)52-30(10-6-17-47)40(62)50-24-38(49)60)25-70-69-19-16-39(61)51-32(22-28-12-14-29(58)15-13-28)42(64)54-33(43(65)53-31)21-27-8-4-3-5-9-27/h3-5,8-9,12-15,26,30-36,58H,6-7,10-11,16-25,47H2,1-2H3,(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,65)(H,54,64)(H,55,63)(H,56,66)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
FVVIZMMVAAKOOP-QJCLFNHPSA-N

