
 d[Leu4,Dab8]VP

132135  0  0  0  0  0  0  0  0999 V2000
    5.9045    5.2720   -4.0731 C   0  0  0  0  0
    7.0101    4.6162   -3.2390 C   0  0  0  0  0
    8.3304    4.6798   -4.0062 C   0  0  0  0  0
    7.0774    5.2849   -1.8462 C   0  0  0  0  0
    7.9389    4.5261   -0.8216 C   0  0  0  0  0
    7.4814    4.7592    0.6433 C   0  0  0  0  0
    6.4571    5.3637    0.9452 O   0  0  0  0  0
    8.2815    4.1256    1.5847 N   0  0  0  0  0
    8.4188    4.6712    2.9477 C   0  0  0  0  0
    7.0991    4.7439    3.7720 C   0  0  0  0  0
    6.8058    3.9408    4.6569 O   0  0  0  0  0
    6.3415    5.8503    3.4846 N   0  0  0  0  0
    5.1179    6.2229    4.2001 C   0  0  0  0  0
    5.1628    7.7078    4.5892 C   0  0  0  0  0
    6.5263    8.0593    5.7745 S   0  0  0  0  0
    7.5102    9.6348    4.8859 S   0  0  0  0  0
    8.7448    8.8052    3.8178 C   0  0  0  0  0
    9.3793    9.8406    2.8972 C   0  0  0  0  0
   10.5776    9.2897    2.1514 C   0  0  0  0  0
   11.1614    8.2510    2.4443 O   0  0  0  0  0
   11.0080   10.1180    1.1331 N   0  0  0  0  0
   12.1897    9.7784    0.3348 C   0  0  0  0  0
   11.7804    8.7120   -0.7022 C   0  0  0  0  0
   11.3438    8.9790   -1.8186 O   0  0  0  0  0
   11.8710    7.4240   -0.2106 N   0  0  0  0  0
   11.3811    6.2784   -0.9769 C   0  0  0  0  0
    9.9129    6.0176   -0.5530 C   0  0  0  0  0
    9.2548    6.8327    0.0930 O   0  0  0  0  0
    9.3785    4.7984   -0.9411 N   0  0  0  0  0
   12.3073    5.0737   -0.7208 C   0  0  0  0  0
   12.4670    4.1776   -1.9305 C   0  0  0  0  0
   13.0933    4.6667   -3.0870 C   0  0  0  0  0
   13.2289    3.8593   -4.2159 C   0  0  0  0  0
   12.7443    2.5538   -4.2003 C   0  0  0  0  0
   12.1366    2.0506   -3.0513 C   0  0  0  0  0
   12.0064    2.8543   -1.9171 C   0  0  0  0  0
   12.7648   11.0281   -0.3469 C   0  0  0  0  0
   14.1267   10.7804   -0.9561 C   0  0  0  0  0
   14.2514   10.4976   -2.3235 C   0  0  0  0  0
   15.5031   10.2316   -2.8793 C   0  0  0  0  0
   16.6325   10.2467   -2.0711 C   0  0  0  0  0
   16.5320   10.5262   -0.7122 C   0  0  0  0  0
   15.2785   10.7919   -0.1554 C   0  0  0  0  0
   17.8348    9.9755   -2.6543 O   0  0  0  0  0
    3.9654    6.0107    3.2011 C   0  0  0  0  0
    3.7660    6.8325    2.2986 O   0  0  0  0  0
    3.2765    4.8161    3.2274 N   0  0  0  0  0
    2.3353    4.4964    2.1814 C   0  0  0  0  0
    2.2559    2.9845    2.2211 C   0  0  0  0  0
    2.7438    2.5839    3.6171 C   0  0  0  0  0
    3.1387    3.8606    4.3404 C   0  0  0  0  0
    2.2045    4.5366    5.3890 C   0  0  0  0  0
    2.3915    5.7374    5.6604 O   0  0  0  0  0
    1.2759    3.9653    6.1855 N   0  0  0  0  0
    0.3915    2.7888    6.1288 C   0  0  0  0  0
   -0.5224    2.7840    4.8958 C   0  0  0  0  0
   -1.7208    1.8464    5.0729 C   0  0  0  0  0
   -2.6220    1.9670    3.9302 N   0  0  0  0  0
    1.1010    1.4544    6.4516 C   0  0  0  0  0
    1.0741    0.4817    5.6961 O   0  0  0  0  0
    1.7433    1.3013    7.6517 N   0  0  0  0  0
    1.5167    2.0785    8.8598 C   0  0  0  0  0
    0.2593    1.5597    9.5581 C   0  0  0  0  0
   -0.8754    1.8736    9.2122 O   0  0  0  0  0
    0.4572    0.6135   10.5211 N   0  0  0  0  0
    9.4452    3.8351    3.7199 C   0  0  0  0  0
    9.9233    4.5748    4.9453 C   0  0  0  0  0
   10.9159    5.2936    4.9409 O   0  0  0  0  0
    9.1799    4.4014    6.0710 N   0  0  0  0  0
    4.9349    5.1859   -3.5709 H   0  0  0  0  0
    5.8124    4.7845   -5.0498 H   0  0  0  0  0
    6.1093    6.3345   -4.2405 H   0  0  0  0  0
    6.7385    3.5604   -3.1114 H   0  0  0  0  0
    8.7369    5.6964   -4.0191 H   0  0  0  0  0
    8.1948    4.3579   -5.0447 H   0  0  0  0  0
    9.0761    4.0116   -3.5694 H   0  0  0  0  0
    6.0483    5.3380   -1.4681 H   0  0  0  0  0
    7.4175    6.3231   -1.9461 H   0  0  0  0  0
    7.8253    3.4476   -0.9926 H   0  0  0  0  0
    9.1578    3.8270    1.1735 H   0  0  0  0  0
    8.7955    5.6961    2.8351 H   0  0  0  0  0
    6.3902    6.1646    2.5098 H   0  0  0  0  0
    5.0021    5.6083    5.0942 H   0  0  0  0  0
    5.2817    8.3390    3.7014 H   0  0  0  0  0
    4.2224    7.9983    5.0701 H   0  0  0  0  0
    8.2558    8.0347    3.2149 H   0  0  0  0  0
    9.4949    8.3279    4.4566 H   0  0  0  0  0
    9.7407   10.7025    3.4727 H   0  0  0  0  0
    8.6412   10.1983    2.1692 H   0  0  0  0  0
   10.3173   10.7242    0.7052 H   0  0  0  0  0
   12.9409    9.3447    1.0078 H   0  0  0  0  0
   11.7921    7.3621    0.8084 H   0  0  0  0  0
   11.3564    6.5539   -2.0373 H   0  0  0  0  0
    9.8611    4.3179   -1.6900 H   0  0  0  0  0
   13.3154    5.4170   -0.4496 H   0  0  0  0  0
   11.9535    4.4918    0.1400 H   0  0  0  0  0
   13.4855    5.6829   -3.1155 H   0  0  0  0  0
   13.7177    4.2492   -5.1056 H   0  0  0  0  0
   12.8522    1.9253   -5.0807 H   0  0  0  0  0
   11.7727    1.0262   -3.0384 H   0  0  0  0  0
   11.5445    2.4357   -1.0259 H   0  0  0  0  0
   12.8593   11.8403    0.3868 H   0  0  0  0  0
   12.0772   11.4105   -1.1126 H   0  0  0  0  0
   13.3715   10.4714   -2.9645 H   0  0  0  0  0
   15.5939   10.0096   -3.9386 H   0  0  0  0  0
   17.4097   10.5389   -0.0739 H   0  0  0  0  0
   15.2062   11.0050    0.9092 H   0  0  0  0  0
   18.5258   10.0266   -1.9741 H   0  0  0  0  0
    2.6562    4.8763    1.2069 H   0  0  0  0  0
    1.3724    4.9517    2.4392 H   0  0  0  0  0
    1.2473    2.6231    2.0016 H   0  0  0  0  0
    2.9246    2.5525    1.4665 H   0  0  0  0  0
    3.6323    1.9496    3.4975 H   0  0  0  0  0
    2.0201    1.9720    4.1314 H   0  0  0  0  0
    4.0992    3.7159    4.8429 H   0  0  0  0  0
    0.8878    4.7078    6.7587 H   0  0  0  0  0
   -0.2846    2.9531    6.9772 H   0  0  0  0  0
    0.0181    2.5022    3.9917 H   0  0  0  0  0
   -0.8917    3.8049    4.7272 H   0  0  0  0  0
   -2.2713    2.1032    5.9842 H   0  0  0  0  0
   -1.3987    0.8046    5.1607 H   0  0  0  0  0
   -3.4106    1.3329    4.0596 H   0  0  0  0  0
   -2.1469    1.6508    3.0850 H   0  0  0  0  0
    2.0900    0.3568    7.7697 H   0  0  0  0  0
    2.3885    1.9515    9.5084 H   0  0  0  0  0
    1.3927    3.1415    8.6472 H   0  0  0  0  0
   -0.3662    0.1955   10.9377 H   0  0  0  0  0
    1.3575    0.2026   10.7253 H   0  0  0  0  0
   10.3296    3.6340    3.1019 H   0  0  0  0  0
    9.0444    2.8559    4.0080 H   0  0  0  0  0
    8.2275    4.0438    6.0132 H   0  0  0  0  0
    9.4120    4.9744    6.8722 H   0  0  0  0  0
  1  2  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 73  1  0  0  0
  3 74  1  0  0  0
  3 75  1  0  0  0
  3 76  1  0  0  0
  4  5  1  0  0  0
  4 77  1  0  0  0
  4 78  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 79  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 80  1  0  0  0
  9 66  1  0  0  0
  9 10  1  0  0  0
  9 81  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 82  1  0  0  0
 13 45  1  0  0  0
 13 14  1  0  0  0
 13 83  1  0  0  0
 14 15  1  0  0  0
 14 84  1  0  0  0
 14 85  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 86  1  0  0  0
 17 87  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 22 37  1  0  0  0
 22 23  1  0  0  0
 22 91  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 30  1  0  0  0
 26 27  1  0  0  0
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 69131  1  0  0  0
 69132  1  0  0  0
M  END

>  <Chemical Name>
d[Leu4,Dab8]VP

>  <PubChem CID>
16109440

>  <Formula>
C45H63N11O11S2

>  <Molecular Weight>
998.185000

>  <IUPAC Name>
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-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>
-1.3

>  <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(CCN)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](CCN)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C45H63N11O11S2/c1-25(2)19-30-40(62)54-33(22-36(47)58)43(65)55-34(45(67)56-17-6-9-35(56)44(66)51-29(14-16-46)39(61)49-23-37(48)59)24-69-68-18-15-38(60)50-31(21-27-10-12-28(57)13-11-27)41(63)53-32(42(64)52-30)20-26-7-4-3-5-8-26/h3-5,7-8,10-13,25,29-35,57H,6,9,14-24,46H2,1-2H3,(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,64)(H,53,63)(H,54,62)(H,55,65)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
VIYXBPSZIAMFAA-POFDKVPJSA-N

