
 CHEMBL3038099

180185  0  0  0  0  0  0  0  0999 V2000
    4.3659   -4.9550   -6.0968 C   0  0  0  0  0
    4.9139   -4.0302   -5.0250 C   0  0  0  0  0
    3.8283   -3.5969   -4.0512 C   0  0  0  0  0
    2.8283   -4.6875   -3.6164 C   0  0  0  0  0
    2.7719   -6.0011   -4.4229 C   0  0  0  0  0
    3.8687   -6.2371   -5.4569 C   0  0  0  0  0
    2.7146   -4.9008   -2.1477 N   0  0  0  0  0
    1.3681   -4.6920   -1.5672 C   0  0  0  0  0
    0.8094   -6.0283   -1.0667 C   0  0  0  0  0
    1.0263   -7.0865   -1.6653 O   0  0  0  0  0
   -0.0058   -6.0900    0.0247 N   0  0  0  0  0
   -0.1513   -5.1599    1.1569 C   0  0  0  0  0
    1.1834   -4.9210    1.8765 C   0  0  0  0  0
    1.0067   -4.4683    3.3278 C   0  0  0  0  0
    2.3466   -4.4064    4.0605 C   0  0  0  0  0
    2.1306   -3.9133    5.4157 N   0  0  0  0  0
    1.9176   -4.7321    6.3717 C   0  0  0  0  0
    1.8207   -6.0793    6.3666 N   0  0  0  0  0
    1.7433   -4.2656    7.6264 N   0  0  0  0  0
   -0.8964   -3.8722    0.7804 C   0  0  0  0  0
   -0.9388   -3.3416   -0.3179 O   0  0  0  0  0
   -1.5558   -3.3296    1.8237 O   0  0  0  0  0
    3.7536   -4.6965   -1.2434 C   0  0  0  0  0
    3.7090   -3.7407   -0.4638 O   0  0  0  0  0
    4.7422   -5.8553   -0.9806 C   0  0  0  0  0
    5.4386   -6.5390   -2.1502 C   0  0  0  0  0
    6.3255   -7.6884   -1.7070 C   0  0  0  0  0
    6.8937   -8.5254   -2.6782 C   0  0  0  0  0
    7.7031   -9.5962   -2.3008 C   0  0  0  0  0
    7.9537   -9.8405   -0.9527 C   0  0  0  0  0
    7.3998   -9.0120    0.0237 C   0  0  0  0  0
    6.5928   -7.9245   -0.3398 C   0  0  0  0  0
    5.9771   -7.0501    0.7398 C   0  0  0  0  0
    5.6685   -5.7251    0.1888 N   0  0  0  0  0
    6.5674   -4.7296    0.5602 C   0  0  0  0  0
    7.2120   -4.8586    1.6156 O   0  0  0  0  0
    6.8097   -3.4081   -0.2068 C   0  0  0  0  0
    7.1267   -3.6169   -1.6861 C   0  0  0  0  0
    7.9903   -2.5832   -2.1602 O   0  0  0  0  0
    5.7994   -2.3769    0.0532 N   0  0  0  0  0
    5.8766   -1.0254    0.1720 C   0  0  0  0  0
    4.8257   -0.3744    0.0704 O   0  0  0  0  0
    7.2043   -0.2541    0.2993 C   0  0  0  0  0
    8.1707   -0.8029    1.3563 C   0  0  0  0  0
    8.8086    0.3108    2.1471 C   0  0  0  0  0
    8.4182    0.8134    3.3729 C   0  0  0  0  0
    9.2456    1.8901    3.8032 C   0  0  0  0  0
   10.2429    2.1681    2.8959 C   0  0  0  0  0
   10.1822    1.1326    1.5370 S   0  0  0  0  0
    7.7771   -0.1636   -1.0432 N   0  0  0  0  0
    7.3991    0.7517   -1.9906 C   0  0  0  0  0
    7.3616    0.4085   -3.1734 O   0  0  0  0  0
    6.9926    2.1507   -1.5356 C   0  0  0  0  0
    5.5699    2.2929   -1.2719 N   0  0  0  0  0
    5.0812    3.5464   -0.9648 C   0  0  0  0  0
    5.7971    4.5452   -1.0302 O   0  0  0  0  0
    3.5670    3.6279   -0.6303 C   0  0  0  0  0
    3.2345    2.7313    0.5780 C   0  0  0  0  0
    2.7286    3.6871    1.6606 C   0  0  0  0  0
    3.2990    5.0418    1.2639 C   0  0  0  0  0
    3.2176    4.9858   -0.1836 N   0  0  0  0  0
    3.1855    6.1574   -0.9087 C   0  0  0  0  0
    3.5449    7.2180   -0.3836 O   0  0  0  0  0
    2.5324    6.2115   -2.3151 C   0  0  0  0  0
    3.2381    5.4189   -3.4143 C   0  0  0  0  0
    2.1239    4.6650   -4.1369 C   0  0  0  0  0
    1.0393    4.4841   -3.0911 C   0  0  0  0  0
    1.1739    5.6515   -2.2467 N   0  0  0  0  0
    0.0734    6.1148   -1.5652 C   0  0  0  0  0
   -0.7579    5.3041   -1.1382 O   0  0  0  0  0
   -0.1853    7.6359   -1.3879 C   0  0  0  0  0
    0.7041    8.3450   -0.3684 C   0  0  0  0  0
   -0.0024    9.5750    0.2184 C   0  0  0  0  0
    0.8311   10.2562    1.3016 C   0  0  0  0  0
    0.1024   11.4157    1.8097 N   0  0  0  0  0
   -0.6828   11.2958    2.8089 C   0  0  0  0  0
   -1.0128   10.2090    3.5400 N   0  0  0  0  0
   -1.3387   12.3787    3.2791 N   0  0  0  0  0
   -0.1338    8.2788   -2.7012 N   0  0  0  0  0
   -1.1085    8.3755   -3.6515 C   0  0  0  0  0
   -0.7315    8.4967   -4.8226 O   0  0  0  0  0
   -2.6170    8.3458   -3.3087 C   0  0  0  0  0
   -3.1172    6.9642   -2.8709 C   0  0  0  0  0
   -4.6418    6.8332   -2.9143 C   0  0  0  0  0
   -5.0853    5.4473   -2.4475 C   0  0  0  0  0
   -6.5417    5.4057   -2.3684 N   0  0  0  0  0
   -7.2244    5.0129   -3.3722 C   0  0  0  0  0
   -6.8275    4.6190   -4.6018 N   0  0  0  0  0
   -8.5699    4.9499   -3.2809 N   0  0  0  0  0
   -2.9506    9.4263   -2.3640 N   0  0  0  0  0
    1.2986    3.7186    1.6297 O   0  0  0  0  0
    3.5553   -4.4649   -6.6490 H   0  0  0  0  0
    5.1552   -5.1894   -6.8199 H   0  0  0  0  0
    5.3537   -3.1423   -5.4941 H   0  0  0  0  0
    5.7265   -4.5290   -4.4889 H   0  0  0  0  0
    4.2765   -3.0822   -3.1968 H   0  0  0  0  0
    3.2498   -2.8119   -4.5608 H   0  0  0  0  0
    1.8718   -4.2121   -3.8767 H   0  0  0  0  0
    2.7074   -6.8727   -3.7618 H   0  0  0  0  0
    1.8164   -6.0063   -4.9674 H   0  0  0  0  0
    4.7159   -6.7532   -4.9928 H   0  0  0  0  0
    3.4944   -6.9168   -6.2318 H   0  0  0  0  0
    0.6663   -4.3083   -2.3138 H   0  0  0  0  0
    1.4246   -3.9600   -0.7643 H   0  0  0  0  0
   -0.3008   -7.0441    0.1977 H   0  0  0  0  0
   -0.8252   -5.7049    1.8319 H   0  0  0  0  0
    1.7802   -4.1701    1.3508 H   0  0  0  0  0
    1.7666   -5.8514    1.8701 H   0  0  0  0  0
    0.3314   -5.1545    3.8526 H   0  0  0  0  0
    0.5381   -3.4780    3.3574 H   0  0  0  0  0
    3.0161   -3.7068    3.5464 H   0  0  0  0  0
    2.8549   -5.3777    4.0440 H   0  0  0  0  0
    1.6807   -6.4861    5.4523 H   0  0  0  0  0
    1.1266   -6.4136    7.0253 H   0  0  0  0  0
    1.9629   -3.2738    7.6524 H   0  0  0  0  0
    2.3030   -4.7682    8.3042 H   0  0  0  0  0
   -1.9628   -2.5104    1.4684 H   0  0  0  0  0
    4.0162   -6.6068   -0.6203 H   0  0  0  0  0
    6.0406   -5.8373   -2.7260 H   0  0  0  0  0
    4.6824   -6.9565   -2.8132 H   0  0  0  0  0
    6.7022   -8.3541   -3.7353 H   0  0  0  0  0
    8.1358  -10.2444   -3.0590 H   0  0  0  0  0
    8.5815  -10.6790   -0.6612 H   0  0  0  0  0
    7.6071   -9.2180    1.0719 H   0  0  0  0  0
    5.0441   -7.5079    1.0902 H   0  0  0  0  0
    6.6541   -6.9998    1.5982 H   0  0  0  0  0
    7.7382   -3.0261    0.2233 H   0  0  0  0  0
    6.2202   -3.5940   -2.2878 H   0  0  0  0  0
    7.6535   -4.5619   -1.8447 H   0  0  0  0  0
    8.0135   -2.6385   -3.1355 H   0  0  0  0  0
    4.8298   -2.6925   -0.0233 H   0  0  0  0  0
    6.8981    0.7503    0.6142 H   0  0  0  0  0
    8.9614   -1.4095    0.8982 H   0  0  0  0  0
    7.6378   -1.4510    2.0638 H   0  0  0  0  0
    7.5743    0.4319    3.9363 H   0  0  0  0  0
    9.1163    2.4336    4.7313 H   0  0  0  0  0
   11.0078    2.9295    2.9651 H   0  0  0  0  0
    8.0022   -1.0603   -1.4787 H   0  0  0  0  0
    7.2786    2.8581   -2.3229 H   0  0  0  0  0
    7.5516    2.4379   -0.6385 H   0  0  0  0  0
    5.0300    1.4571   -1.0494 H   0  0  0  0  0
    3.0086    3.3448   -1.5190 H   0  0  0  0  0
    2.4788    1.9858    0.3068 H   0  0  0  0  0
    4.1183    2.2013    0.9480 H   0  0  0  0  0
    3.0296    3.3818    2.6660 H   0  0  0  0  0
    2.7172    5.8837    1.6514 H   0  0  0  0  0
    4.3512    5.1467    1.5489 H   0  0  0  0  0
    2.4619    7.2628   -2.6068 H   0  0  0  0  0
    3.9879    4.7255   -3.0374 H   0  0  0  0  0
    3.7644    6.0871   -4.1053 H   0  0  0  0  0
    1.7430    5.2844   -4.9585 H   0  0  0  0  0
    2.4598    3.7151   -4.5621 H   0  0  0  0  0
    0.0404    4.4350   -3.5377 H   0  0  0  0  0
    1.1830    3.5872   -2.4844 H   0  0  0  0  0
   -1.2089    7.6996   -1.0174 H   0  0  0  0  0
    1.6364    8.6780   -0.8342 H   0  0  0  0  0
    0.9540    7.6574    0.4478 H   0  0  0  0  0
   -0.9701    9.2764    0.6400 H   0  0  0  0  0
   -0.2193   10.2949   -0.5808 H   0  0  0  0  0
    1.7759   10.6094    0.8726 H   0  0  0  0  0
    1.1027    9.5534    2.0976 H   0  0  0  0  0
   -0.7665    9.3264    3.1122 H   0  0  0  0  0
   -1.9870   10.2186    3.8190 H   0  0  0  0  0
   -0.9788   13.2140    2.8264 H   0  0  0  0  0
   -1.2675   12.4625    4.2854 H   0  0  0  0  0
    0.7773    8.3507   -3.1333 H   0  0  0  0  0
   -3.1221    8.6005   -4.2502 H   0  0  0  0  0
   -2.7995    6.7382   -1.8512 H   0  0  0  0  0
   -2.6683    6.1963   -3.5139 H   0  0  0  0  0
   -5.0029    7.0190   -3.9327 H   0  0  0  0  0
   -5.1056    7.5899   -2.2710 H   0  0  0  0  0
   -4.6913    5.2527   -1.4429 H   0  0  0  0  0
   -4.6731    4.6600   -3.0893 H   0  0  0  0  0
   -5.8784    4.8802   -4.8351 H   0  0  0  0  0
   -7.4709    4.9222   -5.3236 H   0  0  0  0  0
   -8.8499    5.0999   -2.3159 H   0  0  0  0  0
   -8.9360    4.0707   -3.6239 H   0  0  0  0  0
   -3.9585    9.4640   -2.2243 H   0  0  0  0  0
   -2.5408    9.2486   -1.4516 H   0  0  0  0  0
    1.0217    4.1277    0.7868 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 92  1  0  0  0
  1 93  1  0  0  0
  2  3  1  0  0  0
  2 94  1  0  0  0
  2 95  1  0  0  0
  3  4  1  0  0  0
  3 96  1  0  0  0
  3 97  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 98  1  0  0  0
  5  6  1  0  0  0
  5 99  1  0  0  0
  5100  1  0  0  0
  6101  1  0  0  0
  6102  1  0  0  0
  7 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  8104  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11105  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12106  1  0  0  0
 13 14  1  0  0  0
 13107  1  0  0  0
 13108  1  0  0  0
 14 15  1  0  0  0
 14109  1  0  0  0
 14110  1  0  0  0
 15 16  1  0  0  0
 15111  1  0  0  0
 15112  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18113  1  0  0  0
 18114  1  0  0  0
 19115  1  0  0  0
 19116  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22117  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 34  1  0  0  0
 25 26  1  0  0  0
 25118  1  0  0  0
 26 27  1  0  0  0
 26119  1  0  0  0
 26120  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28121  1  0  0  0
 29 30  2  0  0  0
 29122  1  0  0  0
 30 31  1  0  0  0
 30123  1  0  0  0
 31 32  2  0  0  0
 31124  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33125  1  0  0  0
 33126  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37127  1  0  0  0
 38 39  1  0  0  0
 38128  1  0  0  0
 38129  1  0  0  0
 39130  1  0  0  0
 40 41  1  0  0  0
 40131  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 50  1  0  0  0
 43 44  1  0  0  0
 43132  1  0  0  0
 44 45  1  0  0  0
 44133  1  0  0  0
 44134  1  0  0  0
 45 46  2  0  0  0
 45 49  1  0  0  0
 46 47  1  0  0  0
 46135  1  0  0  0
 47 48  2  0  0  0
 47136  1  0  0  0
 48 49  1  0  0  0
 48137  1  0  0  0
 50 51  1  0  0  0
 50138  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53139  1  0  0  0
 53140  1  0  0  0
 54 55  1  0  0  0
 54141  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 61  1  0  0  0
 57 58  1  0  0  0
 57142  1  0  0  0
 58 59  1  0  0  0
 58143  1  0  0  0
 58144  1  0  0  0
 59 60  1  0  0  0
 59 91  1  0  0  0
 59145  1  0  0  0
 60 61  1  0  0  0
 60146  1  0  0  0
 60147  1  0  0  0
 61 62  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 68  1  0  0  0
 64 65  1  0  0  0
 64148  1  0  0  0
 65 66  1  0  0  0
 65149  1  0  0  0
 65150  1  0  0  0
 66 67  1  0  0  0
 66151  1  0  0  0
 66152  1  0  0  0
 67 68  1  0  0  0
 67153  1  0  0  0
 67154  1  0  0  0
 68 69  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 79  1  0  0  0
 71 72  1  0  0  0
 71155  1  0  0  0
 72 73  1  0  0  0
 72156  1  0  0  0
 72157  1  0  0  0
 73 74  1  0  0  0
 73158  1  0  0  0
 73159  1  0  0  0
 74 75  1  0  0  0
 74160  1  0  0  0
 74161  1  0  0  0
 75 76  2  0  0  0
 76 78  1  0  0  0
 76 77  1  0  0  0
 77162  1  0  0  0
 77163  1  0  0  0
 78164  1  0  0  0
 78165  1  0  0  0
 79 80  1  0  0  0
 79166  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 90  1  0  0  0
 82 83  1  0  0  0
 82167  1  0  0  0
 83 84  1  0  0  0
 83168  1  0  0  0
 83169  1  0  0  0
 84 85  1  0  0  0
 84170  1  0  0  0
 84171  1  0  0  0
 85 86  1  0  0  0
 85172  1  0  0  0
 85173  1  0  0  0
 86 87  2  0  0  0
 87 89  1  0  0  0
 87 88  1  0  0  0
 88174  1  0  0  0
 88175  1  0  0  0
 89176  1  0  0  0
 89177  1  0  0  0
 90178  1  0  0  0
 90179  1  0  0  0
 91180  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3038099

>  <PubChem CID>
73351265

>  <Formula>
C58H89N19O13S

>  <Molecular Weight>
1292.530000

>  <IUPAC Name>
(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=O)C(CO)NC(=O)C(CC4=CC=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CS4)NC(=O)CNC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C58H89N19O13S/c59-38(16-6-20-66-56(60)61)48(82)72-39(17-7-21-67-57(62)63)51(85)74-23-9-19-43(74)53(87)77-30-36(79)26-44(77)50(84)69-28-46(80)71-41(27-37-15-10-24-91-37)49(83)73-42(32-78)52(86)76-29-34-12-5-4-11-33(34)25-45(76)54(88)75(35-13-2-1-3-14-35)31-47(81)70-40(55(89)90)18-8-22-68-58(64)65/h4-5,10-12,15,24,35-36,38-45,78-79H,1-3,6-9,13-14,16-23,25-32,59H2,(H,69,84)(H,70,81)(H,71,80)(H,72,82)(H,73,83)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t36-,38+,39+,40+,41+,42+,43+,44+,45-/m1/s1

>  <InChI Key>
UZTHIUKOCVEJNZ-DJCYIJCASA-N

