
 CHEMBL294982

 84 85  0  0  0  0  0  0  0  0999 V2000
    5.2041   -2.7703    3.4570 C   0  0  0  0  0
    4.2886   -1.5573    3.6489 C   0  0  0  0  0
    3.2919   -1.8575    4.7745 C   0  0  0  0  0
    5.0307   -0.2096    3.8785 C   0  0  0  0  0
    5.8772   -0.2163    5.1656 C   0  0  0  0  0
    5.4083   -0.0093    6.2848 O   0  0  0  0  0
    7.1694   -0.6489    5.0516 N   0  0  0  0  0
    5.8584    0.1442    2.7111 N   0  0  0  0  0
    5.9668    1.4310    2.2200 C   0  0  0  0  0
    5.3224    2.3781    2.6660 O   0  0  0  0  0
    6.9198    1.5961    1.0002 C   0  0  0  0  0
    6.3245    0.9080   -0.2318 C   0  0  0  0  0
    6.3511   -0.5874   -0.0982 C   0  0  0  0  0
    7.0503   -1.2376    0.6673 O   0  0  0  0  0
    5.4614   -1.1901   -0.9087 O   0  0  0  0  0
    7.0899    3.0394    0.7246 N   0  0  0  0  0
    8.3206    3.6652    0.6996 C   0  0  0  0  0
    9.3704    3.0328    0.8330 O   0  0  0  0  0
    8.3263    5.2020    0.4264 C   0  0  0  0  0
    7.4955    5.9533    1.4876 C   0  0  0  0  0
    7.3695    7.4415    1.2363 C   0  0  0  0  0
    6.4180    7.9344    0.3326 C   0  0  0  0  0
    6.3680    9.2970    0.0342 C   0  0  0  0  0
    7.2662   10.1788    0.6330 C   0  0  0  0  0
    8.2056    9.7012    1.5458 C   0  0  0  0  0
    8.2517    8.3417    1.8529 C   0  0  0  0  0
    9.7345    5.6509    0.4068 N   0  0  0  0  0
   10.1806    6.7115   -0.3565 C   0  0  0  0  0
    9.4396    7.3705   -1.0838 O   0  0  0  0  0
   11.6755    7.0712   -0.1926 C   0  0  0  0  0
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   11.8275    8.3990    0.4186 N   0  0  0  0  0
   13.0548    8.8519    0.8682 C   0  0  0  0  0
   14.0683    8.1599    0.7979 O   0  0  0  0  0
   13.0644   10.2974    1.4394 C   0  0  0  0  0
   14.4119   10.5581    2.1545 C   0  0  0  0  0
   14.5327   11.8648    2.9118 C   0  0  0  0  0
   14.0651   11.9796    4.2301 C   0  0  0  0  0
   14.2400   13.1663    4.9493 C   0  0  0  0  0
   14.8787   14.2452    4.3481 C   0  0  0  0  0
   15.3399   14.1569    3.0418 C   0  0  0  0  0
   15.1650   12.9709    2.3239 C   0  0  0  0  0
   15.0824   15.4162    5.0172 O   0  0  0  0  0
   12.8335   11.2568    0.3327 N   0  0  0  0  0
    5.8726   -2.6420    2.6013 H   0  0  0  0  0
    4.6102   -3.6708    3.2651 H   0  0  0  0  0
    5.8145   -2.9669    4.3444 H   0  0  0  0  0
    3.7036   -1.4512    2.7231 H   0  0  0  0  0
    3.8004   -2.0685    5.7210 H   0  0  0  0  0
    2.6864   -2.7372    4.5287 H   0  0  0  0  0
    2.6072   -1.0173    4.9313 H   0  0  0  0  0
    4.2852    0.5860    4.0038 H   0  0  0  0  0
    7.6000   -0.8936    4.1731 H   0  0  0  0  0
    7.7208   -0.7074    5.8999 H   0  0  0  0  0
    6.5054   -0.5581    2.3624 H   0  0  0  0  0
    7.8882    1.1641    1.2708 H   0  0  0  0  0
    6.8942    1.1699   -1.1318 H   0  0  0  0  0
    5.2862    1.2323   -0.3743 H   0  0  0  0  0
    5.5337   -2.1500   -0.7245 H   0  0  0  0  0
    6.2480    3.5990    0.8188 H   0  0  0  0  0
    7.9069    5.3578   -0.5750 H   0  0  0  0  0
    7.9277    5.7881    2.4841 H   0  0  0  0  0
    6.4793    5.5446    1.5453 H   0  0  0  0  0
    5.7261    7.2621   -0.1663 H   0  0  0  0  0
    5.6403    9.6702   -0.6815 H   0  0  0  0  0
    7.2389   11.2365    0.3822 H   0  0  0  0  0
    8.9087   10.3904    2.0088 H   0  0  0  0  0
    9.0049    7.9792    2.5492 H   0  0  0  0  0
   10.4090    5.0237    0.8359 H   0  0  0  0  0
   12.1644    6.3413    0.4608 H   0  0  0  0  0
   11.9590    7.8440   -2.2097 H   0  0  0  0  0
   12.0932    6.0831   -2.0856 H   0  0  0  0  0
   13.4105    7.1190   -1.5137 H   0  0  0  0  0
   11.0236    9.0170    0.4109 H   0  0  0  0  0
   12.2390   10.3845    2.1577 H   0  0  0  0  0
   15.2379   10.4909    1.4350 H   0  0  0  0  0
   14.6013    9.7443    2.8688 H   0  0  0  0  0
   13.5804   11.1340    4.7143 H   0  0  0  0  0
   13.8810   13.2253    5.9713 H   0  0  0  0  0
   15.8394   15.0055    2.5833 H   0  0  0  0  0
   15.5400   12.9126    1.3046 H   0  0  0  0  0
   14.7175   15.3284    5.9122 H   0  0  0  0  0
   13.6391   11.2373   -0.2912 H   0  0  0  0  0
   12.0350   10.9623   -0.2257 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
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  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 12  1  0  0  0
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 17 18  2  0  0  0
 19 27  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL294982

>  <PubChem CID>
44290468

>  <Formula>
C30H40N6O8

>  <Molecular Weight>
612.684000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.400

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C30H40N6O8/c1-16(2)25(26(32)40)36-30(44)23(15-24(38)39)35-29(43)22(14-18-7-5-4-6-8-18)34-27(41)17(3)33-28(42)21(31)13-19-9-11-20(37)12-10-19/h4-12,16-17,21-23,25,37H,13-15,31H2,1-3H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,43)(H,36,44)(H,38,39)/t17-,21-,22-,23-,25-/m0/s1

>  <InChI Key>
AZBYBIVLEPNUQU-YXAWXADKSA-N

