
 CHEMBL200490

 86 90  0  0  0  0  0  0  0  0999 V2000
   -1.0457    4.7596    3.0127 C   0  0  0  0  0
    0.1291    5.6984    3.3089 C   0  0  0  0  0
   -0.3278    7.1468    3.0766 C   0  0  0  0  0
    0.6148    5.5711    4.7577 C   0  0  0  0  0
    1.2040    5.4863    2.3579 O   0  0  0  0  0
    1.8687    4.3106    2.3270 C   0  0  0  0  0
    1.6992    3.3580    3.0703 O   0  0  0  0  0
    2.7687    4.3366    1.3127 N   0  0  0  0  0
    3.5681    3.1744    0.9362 C   0  0  0  0  0
    2.7835    2.2076    0.0418 C   0  0  0  0  0
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    4.8793   -0.5879   -1.2871 C   0  0  0  0  0
    5.7287   -1.1575   -2.2440 C   0  0  0  0  0
    6.0344   -0.3963   -3.3764 C   0  0  0  0  0
    5.5043    0.8791   -3.5468 C   0  0  0  0  0
    4.6541    1.4298   -2.5828 C   0  0  0  0  0
    4.3384    0.6903   -1.4246 C   0  0  0  0  0
    4.7904    3.7636    0.2186 C   0  0  0  0  0
    4.7423    4.2105   -0.9252 O   0  0  0  0  0
    5.8877    3.9343    1.0435 N   0  0  0  0  0
    7.0252    4.7411    0.6068 C   0  0  0  0  0
    8.1523    3.8889    0.0127 C   0  0  0  0  0
    9.1425    3.2981    1.0273 C   0  0  0  0  0
    8.8143    3.6961    2.4560 C   0  0  0  0  0
    8.5051    5.0959    2.5559 N   0  0  0  0  0
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    6.7737    6.5464    2.2002 O   0  0  0  0  0
    8.8229    5.7162    3.8376 C   0  0  0  0  0
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   10.1603    3.3792    3.6165 S   0  0  0  0  0
    9.2567    7.1890    3.6730 C   0  0  0  0  0
    9.7914    7.6365    2.6613 O   0  0  0  0  0
    9.0214    7.9641    4.7909 N   0  0  0  0  0
    9.2492    9.4118    4.7773 C   0  0  0  0  0
    8.5884   10.0534    6.0081 C   0  0  0  0  0
    8.7423   11.5499    6.1131 C   0  0  0  0  0
    7.8476   12.4130    5.4693 C   0  0  0  0  0
    7.9979   13.7966    5.5854 C   0  0  0  0  0
    9.0449   14.3278    6.3376 C   0  0  0  0  0
    9.9448   13.4771    6.9747 C   0  0  0  0  0
    9.7943   12.0953    6.8641 C   0  0  0  0  0
   10.7648    9.6756    4.7956 C   0  0  0  0  0
   11.5396    9.1288    5.5766 O   0  0  0  0  0
   11.2117   10.6100    3.9028 N   0  0  0  0  0
   -0.7776    3.7095    3.1632 H   0  0  0  0  0
   -1.3611    4.8527    1.9670 H   0  0  0  0  0
   -1.9045    4.9791    3.6556 H   0  0  0  0  0
   -0.6559    7.2928    2.0410 H   0  0  0  0  0
    0.4995    7.8473    3.2406 H   0  0  0  0  0
   -1.1521    7.4239    3.7425 H   0  0  0  0  0
    0.8683    4.5394    5.0182 H   0  0  0  0  0
   -0.1537    5.9024    5.4647 H   0  0  0  0  0
    1.5184    6.1693    4.9192 H   0  0  0  0  0
    2.7467    5.1462    0.7035 H   0  0  0  0  0
    3.8844    2.6604    1.8526 H   0  0  0  0  0
    2.4886    2.6998   -0.8932 H   0  0  0  0  0
    1.8441    1.9317    0.5395 H   0  0  0  0  0
    3.1565   -0.4123    1.4836 H   0  0  0  0  0
    4.6284   -2.0210    0.2509 H   0  0  0  0  0
    6.1400   -2.1535   -2.1184 H   0  0  0  0  0
    6.6942   -0.8071   -4.1370 H   0  0  0  0  0
    5.7506    1.4581   -4.4332 H   0  0  0  0  0
    4.2502    2.4281   -2.7286 H   0  0  0  0  0
    5.7047    3.8823    2.0396 H   0  0  0  0  0
    6.6875    5.4414   -0.1670 H   0  0  0  0  0
    8.7295    4.5203   -0.6758 H   0  0  0  0  0
    7.7366    3.0818   -0.6040 H   0  0  0  0  0
   10.1490    3.6401    0.7506 H   0  0  0  0  0
    9.1563    2.2046    0.9361 H   0  0  0  0  0
    7.9422    3.1323    2.8078 H   0  0  0  0  0
    7.9077    5.6911    4.4449 H   0  0  0  0  0
   10.8826    5.4673    4.5845 H   0  0  0  0  0
    9.6348    4.6869    5.5621 H   0  0  0  0  0
    8.6271    7.5478    5.6232 H   0  0  0  0  0
    8.8171    9.8120    3.8521 H   0  0  0  0  0
    8.9799    9.5926    6.9261 H   0  0  0  0  0
    7.5164    9.8117    6.0095 H   0  0  0  0  0
    7.0213   12.0175    4.8829 H   0  0  0  0  0
    7.2951   14.4628    5.0918 H   0  0  0  0  0
    9.1595   15.4047    6.4285 H   0  0  0  0  0
   10.7641   13.8874    7.5593 H   0  0  0  0  0
   10.5088   11.4443    7.3661 H   0  0  0  0  0
   10.6565   10.8695    3.0976 H   0  0  0  0  0
   12.2120   10.7417    3.8390 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
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  1 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL200490

>  <PubChem CID>
11679066

>  <Formula>
C33H40N6O6S

>  <Molecular Weight>
648.779000

>  <IUPAC Name>
tert-butyl N-[(2R)-1-[[(3R,6S,8aS)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC3CCC4N(C3=O)C(CS4)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CC[C@H]4N(C3=O)[C@@H](CS4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C33H40N6O6S/c1-33(2,3)45-32(44)38-25(16-20-17-35-22-12-8-7-11-21(20)22)29(41)36-23-13-14-27-39(31(23)43)26(18-46-27)30(42)37-24(28(34)40)15-19-9-5-4-6-10-19/h4-12,17,23-27,35H,13-16,18H2,1-3H3,(H2,34,40)(H,36,41)(H,37,42)(H,38,44)/t23-,24-,25+,26-,27-/m0/s1

>  <InChI Key>
BCTNVHYDCBUXNU-ZEEZOPKCSA-N

