
 d[Val4]AVP

137140  0  0  0  0  0  0  0  0999 V2000
    6.2338    5.8511   -1.4579 C   0  0  0  0  0
    6.5918    4.4016   -1.1140 C   0  0  0  0  0
    7.1544    3.6966   -2.3532 C   0  0  0  0  0
    7.5349    4.3197    0.1139 C   0  0  0  0  0
    7.8380    2.8414    0.4693 C   0  0  0  0  0
    6.9664    1.9741    0.5107 O   0  0  0  0  0
    9.1676    2.5638    0.7162 N   0  0  0  0  0
    9.6441    1.1849    0.6609 C   0  0  0  0  0
    9.7808    0.8510   -0.8379 C   0  0  0  0  0
   10.0684    1.7106   -1.6761 O   0  0  0  0  0
    9.5864   -0.4658   -1.1734 N   0  0  0  0  0
    9.3664   -0.8608   -2.5711 C   0  0  0  0  0
   10.7119   -1.0140   -3.3038 C   0  0  0  0  0
   10.5865   -0.4776   -5.0517 S   0  0  0  0  0
   12.2473    0.7137   -5.2873 S   0  0  0  0  0
   11.7166    2.3118   -4.5700 C   0  0  0  0  0
   12.6050    2.6587   -3.3838 C   0  0  0  0  0
   12.3079    4.0443   -2.8522 C   0  0  0  0  0
   11.3417    4.7343   -3.1627 O   0  0  0  0  0
   13.2701    4.4810   -1.9708 N   0  0  0  0  0
   13.2879    5.8553   -1.4805 C   0  0  0  0  0
   12.3830    5.9306   -0.2406 C   0  0  0  0  0
   12.6819    5.4111    0.8314 O   0  0  0  0  0
   11.1868    6.5828   -0.4462 N   0  0  0  0  0
   10.2969    6.9264    0.6716 C   0  0  0  0  0
    9.3042    5.7986    1.0164 C   0  0  0  0  0
    8.9079    5.6112    2.1650 O   0  0  0  0  0
    8.7368    5.1484   -0.0618 N   0  0  0  0  0
    9.5315    8.2200    0.3267 C   0  0  0  0  0
    8.5935    8.7263    1.3968 C   0  0  0  0  0
    9.0682    9.0821    2.6662 C   0  0  0  0  0
    8.1846    9.5208    3.6548 C   0  0  0  0  0
    6.8214    9.6173    3.3835 C   0  0  0  0  0
    6.3403    9.2815    2.1206 C   0  0  0  0  0
    7.2212    8.8424    1.1313 C   0  0  0  0  0
   14.7075    6.3077   -1.0936 C   0  0  0  0  0
   15.6673    6.3170   -2.2608 C   0  0  0  0  0
   16.4587    5.1909   -2.5343 C   0  0  0  0  0
   17.3247    5.1821   -3.6277 C   0  0  0  0  0
   17.4101    6.3002   -4.4467 C   0  0  0  0  0
   16.6398    7.4301   -4.1920 C   0  0  0  0  0
   15.7657    7.4360   -3.1004 C   0  0  0  0  0
   18.2730    6.2483   -5.5007 O   0  0  0  0  0
    8.5124   -2.1500   -2.6652 C   0  0  0  0  0
    8.7665   -3.0283   -3.4939 O   0  0  0  0  0
    7.3729   -2.2438   -1.8877 N   0  0  0  0  0
    6.8269   -1.2850   -0.9463 C   0  0  0  0  0
    5.3544   -1.6334   -0.8604 C   0  0  0  0  0
    5.2624   -3.1150   -1.2255 C   0  0  0  0  0
    6.6129   -3.4889   -1.8508 C   0  0  0  0  0
    7.3199   -4.5476   -0.9676 C   0  0  0  0  0
    8.3059   -4.3006   -0.2757 O   0  0  0  0  0
    6.6816   -5.7761   -0.9582 N   0  0  0  0  0
    7.2021   -6.8981   -0.1801 C   0  0  0  0  0
    6.0692   -7.6796    0.5076 C   0  0  0  0  0
    5.0315   -8.2688   -0.4625 C   0  0  0  0  0
    3.9178   -9.0288    0.2576 C   0  0  0  0  0
    4.4514  -10.1969    0.9505 N   0  0  0  0  0
    4.5268  -11.3194    0.3457 C   0  0  0  0  0
    4.2157  -11.6525   -0.9255 N   0  0  0  0  0
    4.9739  -12.4079    1.0080 N   0  0  0  0  0
    8.0310   -7.8298   -1.0854 C   0  0  0  0  0
    7.8277   -7.9225   -2.2962 O   0  0  0  0  0
    8.9399   -8.6152   -0.4178 N   0  0  0  0  0
    9.7731   -9.5836   -1.0982 C   0  0  0  0  0
   11.1223   -9.6974   -0.3927 C   0  0  0  0  0
   11.3075   -9.3705    0.7767 O   0  0  0  0  0
   12.1256  -10.2544   -1.1336 N   0  0  0  0  0
   10.9908    1.0475    1.3549 C   0  0  0  0  0
   11.3987   -0.4003    1.3604 C   0  0  0  0  0
   10.8419   -1.2489    2.0450 O   0  0  0  0  0
   12.3751   -0.7428    0.4763 N   0  0  0  0  0
    5.8154    6.3657   -0.5877 H   0  0  0  0  0
    5.4834    5.8837   -2.2560 H   0  0  0  0  0
    7.1068    6.4139   -1.8045 H   0  0  0  0  0
    5.6561    3.8902   -0.8517 H   0  0  0  0  0
    8.1116    4.1243   -2.6666 H   0  0  0  0  0
    7.3006    2.6281   -2.1709 H   0  0  0  0  0
    6.4559    3.7848   -3.1936 H   0  0  0  0  0
    6.9882    4.7167    0.9799 H   0  0  0  0  0
    9.8126    3.2939    0.4354 H   0  0  0  0  0
    8.8892    0.5259    1.1062 H   0  0  0  0  0
    9.4528   -1.1724   -0.4520 H   0  0  0  0  0
    8.7728   -0.0580   -3.0297 H   0  0  0  0  0
   11.0675   -2.0497   -3.2867 H   0  0  0  0  0
   11.4832   -0.4142   -2.8088 H   0  0  0  0  0
   10.6609    2.2868   -4.2798 H   0  0  0  0  0
   11.8183    3.0728   -5.3523 H   0  0  0  0  0
   13.6600    2.6384   -3.6865 H   0  0  0  0  0
   12.4755    1.9406   -2.5670 H   0  0  0  0  0
   13.8924    3.8117   -1.5416 H   0  0  0  0  0
   12.8921    6.5122   -2.2659 H   0  0  0  0  0
   10.8644    6.6993   -1.4030 H   0  0  0  0  0
   10.9248    7.0781    1.5580 H   0  0  0  0  0
    9.2123    5.1573   -0.9574 H   0  0  0  0  0
    8.9713    8.0698   -0.6067 H   0  0  0  0  0
   10.2510    9.0203    0.1066 H   0  0  0  0  0
   10.1258    9.0064    2.9059 H   0  0  0  0  0
    8.5596    9.7766    4.6426 H   0  0  0  0  0
    6.1345    9.9479    4.1574 H   0  0  0  0  0
    5.2766    9.3530    1.9085 H   0  0  0  0  0
    6.8220    8.5805    0.1548 H   0  0  0  0  0
   15.1152    5.6658   -0.3000 H   0  0  0  0  0
   14.6664    7.3155   -0.6570 H   0  0  0  0  0
   16.4096    4.3108   -1.8979 H   0  0  0  0  0
   17.9335    4.3076   -3.8389 H   0  0  0  0  0
   16.7052    8.3080   -4.8258 H   0  0  0  0  0
   15.1669    8.3236   -2.9097 H   0  0  0  0  0
   18.2370    7.0945   -5.9754 H   0  0  0  0  0
    7.3127   -1.4450    0.0225 H   0  0  0  0  0
    6.9854   -0.2548   -1.2741 H   0  0  0  0  0
    4.9425   -1.4225    0.1302 H   0  0  0  0  0
    4.7883   -1.0411   -1.5878 H   0  0  0  0  0
    5.0254   -3.7105   -0.3366 H   0  0  0  0  0
    4.4481   -3.2723   -1.9415 H   0  0  0  0  0
    6.5010   -3.8929   -2.8632 H   0  0  0  0  0
    6.1828   -6.0264   -1.8042 H   0  0  0  0  0
    7.8694   -6.5059    0.5970 H   0  0  0  0  0
    5.5541   -7.0104    1.2087 H   0  0  0  0  0
    6.5068   -8.4885    1.1048 H   0  0  0  0  0
    4.5685   -7.4610   -1.0404 H   0  0  0  0  0
    5.5236   -8.9359   -1.1784 H   0  0  0  0  0
    3.1255   -9.2998   -0.4504 H   0  0  0  0  0
    3.4422   -8.3755    0.9984 H   0  0  0  0  0
    4.8530  -12.3430   -1.3054 H   0  0  0  0  0
    4.1284  -10.8639   -1.5536 H   0  0  0  0  0
    5.0492  -12.1949    1.9991 H   0  0  0  0  0
    4.3771  -13.2138    0.8660 H   0  0  0  0  0
    9.1216   -8.4670    0.5714 H   0  0  0  0  0
    9.9147   -9.3002   -2.1451 H   0  0  0  0  0
    9.2693  -10.5531   -1.0452 H   0  0  0  0  0
   12.0582  -10.3689   -2.1360 H   0  0  0  0  0
   13.0440  -10.2923   -0.7099 H   0  0  0  0  0
   10.9307    1.3875    2.3939 H   0  0  0  0  0
   11.7577    1.6578    0.8628 H   0  0  0  0  0
   12.8108   -0.0939   -0.1660 H   0  0  0  0  0
   12.6440   -1.7198    0.4297 H   0  0  0  0  0
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  1 74  1  0  0  0
  1 75  1  0  0  0
  2  4  1  0  0  0
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  4  5  1  0  0  0
  4 28  1  0  0  0
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  5  7  1  0  0  0
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  7 81  1  0  0  0
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 72136  1  0  0  0
 72137  1  0  0  0
M  END

>  <Chemical Name>
d[Val4]AVP

>  <PubChem CID>
44419025

>  <Formula>
C46H65N13O11S2

>  <Molecular Weight>
1040.226000

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

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=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(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(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(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H65N13O11S2/c1-25(2)38-44(69)56-32(22-35(47)61)41(66)57-33(45(70)59-18-7-11-34(59)43(68)54-29(10-6-17-51-46(49)50)39(64)52-23-36(48)62)24-72-71-19-16-37(63)53-30(21-27-12-14-28(60)15-13-27)40(65)55-31(42(67)58-38)20-26-8-4-3-5-9-26/h3-5,8-9,12-15,25,29-34,38,60H,6-7,10-11,16-24H2,1-2H3,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,68)(H,55,65)(H,56,69)(H,57,66)(H,58,67)(H4,49,50,51)/t29-,30-,31-,32-,33-,34-,38-/m0/s1

>  <InChI Key>
KEBRFHAVFOSSOX-CDKUOFBKSA-N

