
 CHEMBL44345

 80 81  0  0  0  0  0  0  0  0999 V2000
    1.0808    7.8898   -1.9118 C   0  0  0  0  0
    1.2850    8.4940   -0.5181 C   0  0  0  0  0
    1.8394    9.9188   -0.6694 C   0  0  0  0  0
   -0.0280    8.5696    0.2695 C   0  0  0  0  0
    2.3277    7.7644    0.1770 O   0  0  0  0  0
    2.1452    6.4683    0.5284 C   0  0  0  0  0
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    3.3062    5.8745    0.9060 N   0  0  0  0  0
    4.6322    6.4380    0.7262 C   0  0  0  0  0
    5.6857    5.3895    1.0833 C   0  0  0  0  0
    5.3976    4.1919    1.1696 O   0  0  0  0  0
    6.9863    5.7542    1.2448 N   0  0  0  0  0
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    5.7243    9.1816    3.1834 C   0  0  0  0  0
    4.5590    9.0356    3.8905 N   0  0  0  0  0
    4.5059    7.7897    4.4695 C   0  0  0  0  0
    3.5055    7.1997    5.2512 C   0  0  0  0  0
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   13.8733    8.7196   -4.6446 C   0  0  0  0  0
   12.0598    8.4095    0.9018 C   0  0  0  0  0
   12.1262    9.5907    1.2364 O   0  0  0  0  0
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   13.7538    7.7026    2.5781 C   0  0  0  0  0
   13.8187    6.5865    3.6177 C   0  0  0  0  0
   14.7020    6.9371    4.7819 C   0  0  0  0  0
   15.2340    8.0118    5.0064 O   0  0  0  0  0
   14.8722    5.8911    5.6146 O   0  0  0  0  0
   15.0866    7.7951    1.8091 C   0  0  0  0  0
   15.2690    7.2598    0.7202 O   0  0  0  0  0
   16.0977    8.4658    2.4264 N   0  0  0  0  0
    0.6750    6.8750   -1.8552 H   0  0  0  0  0
    2.0375    7.8118   -2.4418 H   0  0  0  0  0
    0.3957    8.4927   -2.5166 H   0  0  0  0  0
    2.8145    9.9085   -1.1697 H   0  0  0  0  0
    2.0010   10.3781    0.3130 H   0  0  0  0  0
    1.1617   10.5606   -1.2426 H   0  0  0  0  0
   -0.5390    7.6034    0.3183 H   0  0  0  0  0
   -0.7271    9.2736   -0.1965 H   0  0  0  0  0
    0.1511    8.8887    1.3018 H   0  0  0  0  0
    3.2460    4.8854    1.1218 H   0  0  0  0  0
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    4.7537    6.7186   -0.3247 H   0  0  0  0  0
    7.6086    4.9627    1.3863 H   0  0  0  0  0
    7.0641    7.7311    0.5534 H   0  0  0  0  0
    8.3359    8.6265    2.5800 H   0  0  0  0  0
    8.3348    7.0260    3.2832 H   0  0  0  0  0
    5.9252   10.1013    2.6500 H   0  0  0  0  0
    3.8279    9.7297    3.9656 H   0  0  0  0  0
    2.5882    7.7257    5.4944 H   0  0  0  0  0
    2.9574    5.4023    6.3015 H   0  0  0  0  0
    5.0322    4.1892    5.7337 H   0  0  0  0  0
    6.7763    5.2586    4.3462 H   0  0  0  0  0
    9.4200    8.9038    0.6069 H   0  0  0  0  0
   11.3520    6.8798   -0.4692 H   0  0  0  0  0
   11.1851    9.8512   -1.2099 H   0  0  0  0  0
   10.3085    8.6000   -2.0879 H   0  0  0  0  0
   12.4737    7.3964   -2.5393 H   0  0  0  0  0
   13.3573    8.7224   -1.7452 H   0  0  0  0  0
   13.9862    9.1601   -5.6390 H   0  0  0  0  0
   13.7765    7.6364   -4.7555 H   0  0  0  0  0
   14.7639    8.9537   -4.0565 H   0  0  0  0  0
   12.7887    6.5100    1.1158 H   0  0  0  0  0
   13.5454    8.6749    3.0402 H   0  0  0  0  0
   14.1959    5.6630    3.1629 H   0  0  0  0  0
   12.8172    6.3933    4.0171 H   0  0  0  0  0
   15.4577    6.2163    6.3310 H   0  0  0  0  0
   16.0141    8.8181    3.3755 H   0  0  0  0  0
   16.9992    8.5258    1.9746 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL44345

>  <PubChem CID>
44288445

>  <Formula>
C27H38N6O8S

>  <Molecular Weight>
606.695000

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

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C27H38N6O8S/c1-27(2,3)41-26(40)30-14-21(34)31-20(11-15-13-29-17-8-6-5-7-16(15)17)25(39)32-18(9-10-42-4)24(38)33-19(23(28)37)12-22(35)36/h5-8,13,18-20,29H,9-12,14H2,1-4H3,(H2,28,37)(H,30,40)(H,31,34)(H,32,39)(H,33,38)(H,35,36)/t18-,19-,20-/m0/s1

>  <InChI Key>
JHECZIRGDUWXEY-UFYCRDLUSA-N

