
 CHEMBL328512

 83 84  0  0  0  0  0  0  0  0999 V2000
    3.6774    0.1118   -1.4136 C   0  0  0  0  0
    5.1226   -0.3617   -1.3085 C   0  0  0  0  0
    5.2579   -1.7133   -2.0471 C   0  0  0  0  0
    5.1565   -1.8263   -3.2709 O   0  0  0  0  0
    5.5534   -2.7854   -1.2303 N   0  0  0  0  0
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    6.7843   -4.9807   -0.9088 C   0  0  0  0  0
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    5.2821   -5.6088    1.0880 C   0  0  0  0  0
    5.3672   -5.5407    2.4511 N   0  0  0  0  0
    6.5599   -4.9687    2.8233 C   0  0  0  0  0
    7.0886   -4.7365    4.0989 C   0  0  0  0  0
    8.3583   -4.1582    4.1797 C   0  0  0  0  0
    9.0651   -3.8198    3.0289 C   0  0  0  0  0
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    4.2423   -3.7845   -8.3135 S   0  0  0  0  0
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    7.1842  -11.1060   -4.0345 O   0  0  0  0  0
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    3.9590  -10.6477   -1.5805 N   0  0  0  0  0
    6.0083    0.6152   -1.9202 N   0  0  0  0  0
    7.3394    0.3547   -2.0537 C   0  0  0  0  0
    7.9343   -0.5683   -1.5227 O   0  0  0  0  0
    7.8218    1.1795   -3.0080 O   0  0  0  0  0
    8.7109    0.6451   -4.0181 C   0  0  0  0  0
    8.0039   -0.4951   -4.7644 C   0  0  0  0  0
    8.9307    1.8106   -4.9936 C   0  0  0  0  0
   10.0644    0.1998   -3.4617 C   0  0  0  0  0
    3.5307    1.0493   -0.8685 H   0  0  0  0  0
    2.9842   -0.6362   -1.0200 H   0  0  0  0  0
    3.4006    0.2976   -2.4610 H   0  0  0  0  0
    5.4149   -0.4722   -0.2585 H   0  0  0  0  0
    5.7155   -2.6454   -0.2383 H   0  0  0  0  0
    6.6007   -3.8216   -2.6646 H   0  0  0  0  0
    7.8272   -4.6452   -0.9794 H   0  0  0  0  0
    6.7785   -6.0001   -1.3171 H   0  0  0  0  0
    4.4261   -6.0802    0.6202 H   0  0  0  0  0
    4.6733   -5.8979    3.0927 H   0  0  0  0  0
    6.5432   -5.0070    4.9970 H   0  0  0  0  0
    8.8021   -3.9753    5.1554 H   0  0  0  0  0
   10.0540   -3.3760    3.1120 H   0  0  0  0  0
    9.0870   -3.7900    0.8742 H   0  0  0  0  0
    5.0503   -3.8835   -4.1448 H   0  0  0  0  0
    2.6217   -5.1996   -3.9163 H   0  0  0  0  0
    3.0965   -3.5921   -5.6655 H   0  0  0  0  0
    2.4733   -5.0870   -6.3667 H   0  0  0  0  0
    4.8005   -5.7496   -7.0442 H   0  0  0  0  0
    5.4408   -4.2732   -6.2969 H   0  0  0  0  0
    5.7932   -3.6407  -10.1422 H   0  0  0  0  0
    5.9797   -5.1715   -9.2640 H   0  0  0  0  0
    6.6399   -3.6568   -8.5823 H   0  0  0  0  0
    3.9361   -7.0285   -2.5977 H   0  0  0  0  0
    3.4332   -9.4999   -3.9053 H   0  0  0  0  0
    6.4060   -8.8349   -3.4318 H   0  0  0  0  0
    5.6727   -9.0181   -5.0368 H   0  0  0  0  0
    7.2363  -12.0836   -4.0002 H   0  0  0  0  0
    3.9297  -11.3796   -2.2874 H   0  0  0  0  0
    3.9848  -10.9182   -0.6063 H   0  0  0  0  0
    5.6487    1.2287   -2.6389 H   0  0  0  0  0
    7.8856   -1.3773   -4.1254 H   0  0  0  0  0
    8.5590   -0.8015   -5.6568 H   0  0  0  0  0
    6.9949   -0.1921   -5.0675 H   0  0  0  0  0
    9.4580    2.6355   -4.5007 H   0  0  0  0  0
    7.9722    2.2181   -5.3358 H   0  0  0  0  0
    9.5109    1.5045   -5.8700 H   0  0  0  0  0
   10.5216    0.9926   -2.8598 H   0  0  0  0  0
   10.7541   -0.0638   -4.2721 H   0  0  0  0  0
    9.9765   -0.6792   -2.8169 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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  2 36  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
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  6 17  1  0  0  0
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  7  8  1  0  0  0
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  8 16  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL328512

>  <PubChem CID>
44326907

>  <Formula>
C28H40N6O8S

>  <Molecular Weight>
620.722000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C28H40N6O8S/c1-15(31-27(41)42-28(2,3)4)24(38)34-21(12-16-14-30-18-9-7-6-8-17(16)18)26(40)32-19(10-11-43-5)25(39)33-20(23(29)37)13-22(35)36/h6-9,14-15,19-21,30H,10-13H2,1-5H3,(H2,29,37)(H,31,41)(H,32,40)(H,33,39)(H,34,38)(H,35,36)/t15-,19-,20-,21-/m0/s1

>  <InChI Key>
QFYFCIBCLVNGDV-ZEWNOJEFSA-N

