
 CHEMBL262731

110110  0  0  0  0  0  0  0  0999 V2000
   20.0958    7.3783    7.0146 C   0  0  0  0  0
   18.7509    6.6703    6.8199 C   0  0  0  0  0
   18.9897    5.2873    6.2156 C   0  0  0  0  0
   17.9891    6.6311    8.1629 C   0  0  0  0  0
   16.5655    6.0578    8.0784 C   0  0  0  0  0
   16.5016    4.5173    8.0431 C   0  0  0  0  0
   15.8430    3.8875    7.2187 O   0  0  0  0  0
   17.1527    3.8531    9.0465 N   0  0  0  0  0
   15.7961    6.4332    9.2758 N   0  0  0  0  0
   14.5191    6.9156    9.3331 C   0  0  0  0  0
   13.8799    6.7117   10.3695 O   0  0  0  0  0
   13.9057    7.7405    8.1711 C   0  0  0  0  0
   14.8035    8.9784    7.9320 C   0  0  0  0  0
   14.2500   10.1190    7.0580 C   0  0  0  0  0
   12.9342   10.6885    7.5884 C   0  0  0  0  0
   15.2877   11.2431    6.9597 C   0  0  0  0  0
   13.7127    6.8627    6.9994 N   0  0  0  0  0
   12.5842    7.2557    6.1557 C   0  0  0  0  0
   12.5506    6.4560    4.8391 C   0  0  0  0  0
   12.0977    7.2784    3.7271 N   0  0  0  0  0
   12.9920    8.0744    3.0436 C   0  0  0  0  0
   14.1959    8.1198    3.2932 O   0  0  0  0  0
   12.3783    8.9851    1.9555 C   0  0  0  0  0
   11.8536   10.2900    2.6010 C   0  0  0  0  0
   12.9663   11.2017    3.1314 C   0  0  0  0  0
   10.9724   11.0783    1.6296 C   0  0  0  0  0
   13.4176    9.2243    0.9364 N   0  0  0  0  0
   13.5066    8.3201   -0.1075 C   0  0  0  0  0
   14.1235    7.2655    0.0151 O   0  0  0  0  0
   12.7739    8.6925   -1.4097 C   0  0  0  0  0
   11.2602    8.5333   -1.2339 C   0  0  0  0  0
   10.5216    8.3760   -2.5400 C   0  0  0  0  0
    9.9984    7.1279   -2.9070 C   0  0  0  0  0
    9.3003    6.9789   -4.1054 C   0  0  0  0  0
    9.1249    8.0724   -4.9501 C   0  0  0  0  0
    9.6462    9.3154   -4.5976 C   0  0  0  0  0
   10.3389    9.4691   -3.3966 C   0  0  0  0  0
   13.1625   10.0703   -1.7261 N   0  0  0  0  0
   14.2914   10.5216   -2.3422 C   0  0  0  0  0
   14.5950   11.7025   -2.1442 O   0  0  0  0  0
   15.1220    9.6568   -3.3063 C   0  0  0  0  0
   15.7607    8.4122   -2.6830 C   0  0  0  0  0
   16.9283    8.0503   -3.4291 O   0  0  0  0  0
   14.3301    9.3628   -4.5031 N   0  0  0  0  0
   14.5548    9.6908   -5.8078 C   0  0  0  0  0
   13.6379    9.4673   -6.6049 O   0  0  0  0  0
   15.9023   10.2683   -6.3038 C   0  0  0  0  0
   16.2004   11.6620   -5.7569 C   0  0  0  0  0
   16.9272   12.5101   -6.7582 C   0  0  0  0  0
   18.0729   12.9186   -6.6647 O   0  0  0  0  0
   16.1651   12.8672   -7.8087 O   0  0  0  0  0
   16.9965    9.3020   -6.0744 N   0  0  0  0  0
   19.9504    8.3946    7.3955 H   0  0  0  0  0
   20.6381    7.4543    6.0660 H   0  0  0  0  0
   20.7302    6.8363    7.7244 H   0  0  0  0  0
   18.1660    7.2599    6.1023 H   0  0  0  0  0
   19.4485    4.6082    6.9417 H   0  0  0  0  0
   19.6548    5.3494    5.3471 H   0  0  0  0  0
   18.0550    4.8423    5.8643 H   0  0  0  0  0
   17.9155    7.6652    8.5285 H   0  0  0  0  0
   18.5891    6.0984    8.9097 H   0  0  0  0  0
   16.0872    6.4281    7.1724 H   0  0  0  0  0
   17.7577    4.3010    9.7218 H   0  0  0  0  0
   17.1190    2.8411    9.0303 H   0  0  0  0  0
   16.0081    5.9077   10.1152 H   0  0  0  0  0
   12.9277    8.0615    8.5515 H   0  0  0  0  0
   15.7545    8.6574    7.4905 H   0  0  0  0  0
   15.0703    9.3988    8.9124 H   0  0  0  0  0
   14.0979    9.7498    6.0400 H   0  0  0  0  0
   13.0453   11.0507    8.6160 H   0  0  0  0  0
   12.1345    9.9429    7.5777 H   0  0  0  0  0
   12.5992   11.5279    6.9691 H   0  0  0  0  0
   15.4940   11.6820    7.9417 H   0  0  0  0  0
   14.9333   12.0414    6.2987 H   0  0  0  0  0
   16.2312   10.8669    6.5500 H   0  0  0  0  0
   13.5591    5.9012    7.3156 H   0  0  0  0  0
   12.6262    8.3179    5.9170 H   0  0  0  0  0
   11.6408    7.0974    6.6929 H   0  0  0  0  0
   11.8687    5.6035    4.9264 H   0  0  0  0  0
   13.5440    6.0648    4.5898 H   0  0  0  0  0
   11.1083    7.3168    3.5220 H   0  0  0  0  0
   11.5514    8.4312    1.4988 H   0  0  0  0  0
   11.2231   10.0174    3.4580 H   0  0  0  0  0
   13.6124   11.5645    2.3253 H   0  0  0  0  0
   13.5918   10.6852    3.8640 H   0  0  0  0  0
   12.5377   12.0777    3.6311 H   0  0  0  0  0
   11.5355   11.4075    0.7508 H   0  0  0  0  0
   10.5622   11.9704    2.1152 H   0  0  0  0  0
   10.1268   10.4710    1.2918 H   0  0  0  0  0
   14.2976    9.1502    1.4532 H   0  0  0  0  0
   13.1286    8.0273   -2.1989 H   0  0  0  0  0
   10.8314    9.3884   -0.7005 H   0  0  0  0  0
   11.0513    7.6537   -0.6110 H   0  0  0  0  0
   10.1229    6.2605   -2.2621 H   0  0  0  0  0
    8.8928    6.0097   -4.3813 H   0  0  0  0  0
    8.5836    7.9564   -5.8855 H   0  0  0  0  0
    9.5127   10.1669   -5.2605 H   0  0  0  0  0
   10.7292   10.4511   -3.1381 H   0  0  0  0  0
   12.8192   10.7746   -1.0810 H   0  0  0  0  0
   15.9501   10.2985   -3.6011 H   0  0  0  0  0
   15.0953    7.5466   -2.7009 H   0  0  0  0  0
   16.0755    8.6091   -1.6537 H   0  0  0  0  0
   17.3158    7.2730   -2.9852 H   0  0  0  0  0
   13.3903    9.0066   -4.3661 H   0  0  0  0  0
   15.7948   10.3345   -7.3948 H   0  0  0  0  0
   16.8249   11.6347   -4.8583 H   0  0  0  0  0
   15.2805   12.1909   -5.4785 H   0  0  0  0  0
   16.7684   13.4225   -8.3472 H   0  0  0  0  0
   17.0416    9.0322   -5.0838 H   0  0  0  0  0
   16.7645    8.4324   -6.5564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 56  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  3 59  1  0  0  0
  4  5  1  0  0  0
  4 60  1  0  0  0
  4 61  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 62  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 63  1  0  0  0
  8 64  1  0  0  0
  9 10  1  0  0  0
  9 65  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
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 14 16  1  0  0  0
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 19 20  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 27  1  0  0  0
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 31 32  1  0  0  0
 31 92  1  0  0  0
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 32 33  2  0  0  0
 32 37  1  0  0  0
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 38 39  1  0  0  0
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 41100  1  0  0  0
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 42101  1  0  0  0
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 43103  1  0  0  0
 44 45  1  0  0  0
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 45 46  2  0  0  0
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 47 48  1  0  0  0
 47105  1  0  0  0
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 48106  1  0  0  0
 48107  1  0  0  0
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 49 50  2  0  0  0
 51108  1  0  0  0
 52109  1  0  0  0
 52110  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262731

>  <PubChem CID>
10395197

>  <Formula>
C35H58N8O9

>  <Molecular Weight>
734.896000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NCCNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C35H58N8O9/c1-19(2)14-24(30(37)47)40-32(49)25(15-20(3)4)38-12-13-39-35(52)29(21(5)6)43-33(50)26(16-22-10-8-7-9-11-22)41-34(51)27(18-44)42-31(48)23(36)17-28(45)46/h7-11,19-21,23-27,29,38,44H,12-18,36H2,1-6H3,(H2,37,47)(H,39,52)(H,40,49)(H,41,51)(H,42,48)(H,43,50)(H,45,46)/t23-,24-,25-,26-,27-,29-/m0/s1

>  <InChI Key>
OHIXPWYTOZKZJQ-TXHOTXIUSA-N

