
 WKYMVm

120122  0  0  0  0  0  0  0  0999 V2000
    0.1181    2.4849    5.3386 C   0  0  0  0  0
    1.6180    2.2643    5.1088 C   0  0  0  0  0
    1.8515    0.7693    4.8586 C   0  0  0  0  0
    2.1921    3.1323    3.9567 C   0  0  0  0  0
    1.9221    4.6378    4.2177 C   0  0  0  0  0
    2.6414    5.3304    4.9346 O   0  0  0  0  0
    0.7847    5.1139    3.5907 N   0  0  0  0  0
    0.3605    6.5089    3.7027 C   0  0  0  0  0
   -0.5294    6.8590    2.4975 C   0  0  0  0  0
   -0.9491    8.3238    2.3679 C   0  0  0  0  0
    0.4277    9.5177    2.3328 S   0  0  0  0  0
    1.2426    8.9924    0.8023 C   0  0  0  0  0
   -0.4364    6.7039    5.0050 C   0  0  0  0  0
   -1.1753    5.8484    5.4863 O   0  0  0  0  0
   -0.3653    7.9518    5.5558 N   0  0  0  0  0
    3.6391    2.9137    3.8003 N   0  0  0  0  0
    4.3175    3.3950    2.6956 C   0  0  0  0  0
    3.7648    4.0411    1.8050 O   0  0  0  0  0
    5.8048    2.9656    2.5904 C   0  0  0  0  0
    5.8244    1.6241    1.8288 C   0  0  0  0  0
    7.2252    1.0514    1.6553 C   0  0  0  0  0
    7.1875   -0.6074    0.9091 S   0  0  0  0  0
    8.9752   -0.8914    0.8817 C   0  0  0  0  0
    6.5496    4.0200    1.8986 N   0  0  0  0  0
    7.9192    4.1787    1.9834 C   0  0  0  0  0
    8.6402    3.4199    2.6290 O   0  0  0  0  0
    8.4887    5.3990    1.2268 C   0  0  0  0  0
    8.9244    6.4609    2.2504 C   0  0  0  0  0
    7.8210    6.8923    3.1857 C   0  0  0  0  0
    6.7315    7.6338    2.7110 C   0  0  0  0  0
    5.6974    7.9925    3.5751 C   0  0  0  0  0
    5.7491    7.6102    4.9096 C   0  0  0  0  0
    6.8224    6.8769    5.4020 C   0  0  0  0  0
    7.8589    6.5191    4.5387 C   0  0  0  0  0
    4.7167    7.9823    5.7179 O   0  0  0  0  0
    9.6425    4.9910    0.4181 N   0  0  0  0  0
    9.5470    4.6394   -0.9092 C   0  0  0  0  0
    8.4961    4.7343   -1.5457 O   0  0  0  0  0
   10.8966    4.2774   -1.5735 C   0  0  0  0  0
   10.7460    3.1886   -2.6446 C   0  0  0  0  0
   10.3640    1.8277   -2.0562 C   0  0  0  0  0
   10.3274    0.7444   -3.1400 C   0  0  0  0  0
    9.9009   -0.6021   -2.5593 C   0  0  0  0  0
    9.8850   -1.6322   -3.5900 N   0  0  0  0  0
   11.4142    5.4946   -2.2016 N   0  0  0  0  0
   12.1808    6.4063   -1.5004 C   0  0  0  0  0
   12.4499    6.2480   -0.3117 O   0  0  0  0  0
   12.6250    7.6363   -2.3351 C   0  0  0  0  0
   13.4832    8.5789   -1.4695 C   0  0  0  0  0
   13.8800    9.8571   -2.1565 C   0  0  0  0  0
   13.1528   11.0314   -2.1999 C   0  0  0  0  0
   13.8806   11.9657   -2.8891 N   0  0  0  0  0
   15.0745   11.4270   -3.3074 C   0  0  0  0  0
   16.1240   12.0080   -4.0308 C   0  0  0  0  0
   17.2362   11.2094   -4.3141 C   0  0  0  0  0
   17.2937    9.8843   -3.8904 C   0  0  0  0  0
   16.2370    9.3218   -3.1655 C   0  0  0  0  0
   15.1031   10.1047   -2.8645 C   0  0  0  0  0
   13.3453    7.1668   -3.5426 N   0  0  0  0  0
   -0.0845    3.5007    5.6854 H   0  0  0  0  0
   -0.2629    1.8095    6.1129 H   0  0  0  0  0
   -0.4577    2.3068    4.4243 H   0  0  0  0  0
    2.1352    2.5313    6.0404 H   0  0  0  0  0
    1.3521    0.4397    3.9413 H   0  0  0  0  0
    1.4555    0.1734    5.6890 H   0  0  0  0  0
    2.9170    0.5370    4.7727 H   0  0  0  0  0
    1.7209    2.8538    3.0050 H   0  0  0  0  0
    0.0841    4.4424    3.3039 H   0  0  0  0  0
    1.2643    7.1255    3.7351 H   0  0  0  0  0
   -1.4488    6.2576    2.5457 H   0  0  0  0  0
   -0.0310    6.5413    1.5729 H   0  0  0  0  0
   -1.6079    8.6023    3.1966 H   0  0  0  0  0
   -1.5403    8.4560    1.4547 H   0  0  0  0  0
    2.0663    9.6769    0.5840 H   0  0  0  0  0
    0.5384    9.0183   -0.0334 H   0  0  0  0  0
    1.6561    7.9868    0.9088 H   0  0  0  0  0
    0.3231    8.6329    5.2548 H   0  0  0  0  0
   -0.8420    8.1097    6.4334 H   0  0  0  0  0
    4.1773    2.7529    4.6427 H   0  0  0  0  0
    6.2269    2.8457    3.5949 H   0  0  0  0  0
    5.3625    1.7616    0.8411 H   0  0  0  0  0
    5.1947    0.9050    2.3697 H   0  0  0  0  0
    7.7289    0.9800    2.6237 H   0  0  0  0  0
    7.8097    1.6831    0.9813 H   0  0  0  0  0
    9.1888   -1.8222    0.3508 H   0  0  0  0  0
    9.3633   -0.9687    1.9001 H   0  0  0  0  0
    9.4809   -0.0710    0.3655 H   0  0  0  0  0
    5.9914    4.7013    1.3913 H   0  0  0  0  0
    7.7191    5.8016    0.5588 H   0  0  0  0  0
    9.3083    7.3457    1.7259 H   0  0  0  0  0
    9.7731    6.0830    2.8379 H   0  0  0  0  0
    6.6762    7.9336    1.6673 H   0  0  0  0  0
    4.8464    8.5589    3.2089 H   0  0  0  0  0
    6.8736    6.5876    6.4467 H   0  0  0  0  0
    8.6948    5.9394    4.9273 H   0  0  0  0  0
    4.6974    7.3744    6.4760 H   0  0  0  0  0
   10.5289    4.8436    0.8938 H   0  0  0  0  0
   11.6067    3.9433   -0.8075 H   0  0  0  0  0
   11.6979    3.0877   -3.1832 H   0  0  0  0  0
   10.0000    3.4873   -3.3922 H   0  0  0  0  0
    9.3826    1.8946   -1.5725 H   0  0  0  0  0
   11.0884    1.5443   -1.2829 H   0  0  0  0  0
   11.3209    0.6523   -3.5973 H   0  0  0  0  0
    9.6325    1.0432   -3.9347 H   0  0  0  0  0
    8.9019   -0.5208   -2.1187 H   0  0  0  0  0
   10.5962   -0.9048   -1.7693 H   0  0  0  0  0
    9.1953   -1.3903   -4.3009 H   0  0  0  0  0
    9.5642   -2.5092   -3.1793 H   0  0  0  0  0
   10.9740    5.8037   -3.0579 H   0  0  0  0  0
   11.7163    8.1626   -2.6543 H   0  0  0  0  0
   14.3846    8.0561   -1.1231 H   0  0  0  0  0
   12.9261    8.8408   -0.5595 H   0  0  0  0  0
   12.1877   11.2888   -1.7839 H   0  0  0  0  0
   13.5952   12.9201   -3.0570 H   0  0  0  0  0
   16.0855   13.0414   -4.3589 H   0  0  0  0  0
   18.0698   11.6307   -4.8715 H   0  0  0  0  0
   18.1674    9.2793   -4.1200 H   0  0  0  0  0
   16.2925    8.2871   -2.8386 H   0  0  0  0  0
   12.7072    6.6811   -4.1668 H   0  0  0  0  0
   13.6871    7.9825   -4.0549 H   0  0  0  0  0
  1  2  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2  4  1  0  0  0
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  2 63  1  0  0  0
  3 64  1  0  0  0
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  4 16  1  0  0  0
  4  5  1  0  0  0
  4 67  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 68  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 69  1  0  0  0
  9 10  1  0  0  0
  9 70  1  0  0  0
  9 71  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 10 73  1  0  0  0
 11 12  1  0  0  0
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 12 75  1  0  0  0
 12 76  1  0  0  0
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 13 14  2  0  0  0
 15 77  1  0  0  0
 15 78  1  0  0  0
 16 17  1  0  0  0
 16 79  1  0  0  0
 17 19  1  0  0  0
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 19 24  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 29 34  1  0  0  0
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 31 32  2  0  0  0
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M  END

>  <Chemical Name>
WKYMVm

>  <PubChem CID>
457933

>  <Formula>
C41H61N9O7S2

>  <Molecular Weight>
856.115000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

>  <InChI Std. ID>
InChI=1S/C41H61N9O7S2/c1-24(2)35(41(57)46-31(36(44)52)16-19-58-3)50-39(55)33(17-20-59-4)48-40(56)34(21-25-12-14-27(51)15-13-25)49-38(54)32(11-7-8-18-42)47-37(53)29(43)22-26-23-45-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,45,51H,7-8,11,16-22,42-43H2,1-4H3,(H2,44,52)(H,46,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t29-,31+,32-,33-,34-,35-/m0/s1

>  <InChI Key>
FMBGOORJEKQQLG-JUZZZACGSA-N

