
 CHEMBL410363

163167  0  0  0  0  0  0  0  0999 V2000
   19.7158    3.4647  -14.7923 C   0  0  0  0  0
   18.7126    3.9129  -13.7369 C   0  0  0  0  0
   18.6110    2.9769  -12.5052 C   0  0  0  0  0
   19.9966    2.7845  -11.8753 C   0  0  0  0  0
   17.5816    3.5339  -11.4792 C   0  0  0  0  0
   16.1561    3.4484  -12.0663 C   0  0  0  0  0
   15.6728    4.1847  -12.9101 O   0  0  0  0  0
   15.4659    2.3648  -11.6415 O   0  0  0  0  0
   17.5736    2.7650  -10.2184 N   0  0  0  0  0
   17.4586    3.1982   -8.9279 C   0  0  0  0  0
   16.8878    2.4428   -8.1330 O   0  0  0  0  0
   18.1718    4.4627   -8.3871 C   0  0  0  0  0
   19.6936    4.2172   -8.4386 C   0  0  0  0  0
   20.5856    5.3854   -8.0999 C   0  0  0  0  0
   20.8441    6.3746   -9.0620 C   0  0  0  0  0
   21.6989    7.4540   -8.7923 C   0  0  0  0  0
   21.9500    8.4429   -9.7563 C   0  0  0  0  0
   22.8188    9.4994   -9.4826 C   0  0  0  0  0
   23.4461    9.5799   -8.2432 C   0  0  0  0  0
   23.1982    8.6088   -7.2708 C   0  0  0  0  0
   22.3253    7.5403   -7.5308 C   0  0  0  0  0
   22.0657    6.5490   -6.5719 C   0  0  0  0  0
   21.2065    5.4827   -6.8525 C   0  0  0  0  0
   17.7454    5.7065   -9.0215 N   0  0  0  0  0
   17.2875    6.8731   -8.4974 C   0  0  0  0  0
   17.0588    7.7762   -9.3097 O   0  0  0  0  0
   16.9659    7.0764   -7.0109 C   0  0  0  0  0
   15.7062    6.3221   -6.5831 C   0  0  0  0  0
   15.1954    6.9418   -5.3976 O   0  0  0  0  0
   18.0972    6.8041   -6.1199 N   0  0  0  0  0
   18.7527    7.6065   -5.2418 C   0  0  0  0  0
   19.5556    7.0574   -4.4777 O   0  0  0  0  0
   18.4325    9.0988   -5.0735 C   0  0  0  0  0
   18.4482    9.9193   -6.3691 C   0  0  0  0  0
   18.9791   11.3158   -6.1288 C   0  0  0  0  0
   20.3420   11.5932   -6.2990 C   0  0  0  0  0
   20.8389   12.8709   -6.0405 C   0  0  0  0  0
   19.9798   13.8800   -5.6091 C   0  0  0  0  0
   18.6232   13.6125   -5.4345 C   0  0  0  0  0
   18.1238   12.3354   -5.6905 C   0  0  0  0  0
   17.1740    9.1713   -4.3236 N   0  0  0  0  0
   17.0984    9.3299   -2.9638 C   0  0  0  0  0
   16.1306    8.8653   -2.3561 O   0  0  0  0  0
   18.2258   10.1028   -2.2537 C   0  0  0  0  0
   17.8510   10.3824   -0.8774 N   0  0  0  0  0
   16.9085   11.3601   -0.6346 C   0  0  0  0  0
   16.5805   12.1953   -1.4752 O   0  0  0  0  0
   16.2622   11.3313    0.7565 C   0  0  0  0  0
   15.4899   10.0236    0.9954 C   0  0  0  0  0
   15.5673    9.8496    2.5026 C   0  0  0  0  0
   16.9686   10.3384    2.8274 C   0  0  0  0  0
   17.2289   11.4025    1.8655 N   0  0  0  0  0
   18.0838   12.4370    2.2140 C   0  0  0  0  0
   18.7207   12.3638    3.2757 O   0  0  0  0  0
   18.3888   13.5990    1.2178 C   0  0  0  0  0
   17.1764   14.4348    0.7807 C   0  0  0  0  0
   17.0795   15.5177    1.8378 C   0  0  0  0  0
   18.5316   15.8736    2.0437 C   0  0  0  0  0
   19.2654   14.6300    1.8353 N   0  0  0  0  0
   20.6251   14.6716    2.0394 C   0  0  0  0  0
   21.1410   15.7756    2.2860 O   0  0  0  0  0
   21.5222   13.3985    2.1453 C   0  0  0  0  0
   21.3913   12.3225    1.0618 C   0  0  0  0  0
   22.4585   11.2286    1.2352 C   0  0  0  0  0
   22.1458    9.9651    0.4380 C   0  0  0  0  0
   23.2542    9.0267    0.5680 N   0  0  0  0  0
   23.3044    8.2176    1.5553 C   0  0  0  0  0
   22.4605    8.0515    2.5961 N   0  0  0  0  0
   24.3432    7.3620    1.6697 N   0  0  0  0  0
   22.9166   13.8966    2.1362 N   0  0  0  0  0
   23.6968   14.4135    3.1220 C   0  0  0  0  0
   24.6669   15.0866    2.7434 O   0  0  0  0  0
   23.5971   14.0226    4.6115 C   0  0  0  0  0
   22.2261   13.8601    5.2645 C   0  0  0  0  0
   22.3161   14.0027    6.7918 C   0  0  0  0  0
   20.9685   13.7325    7.4633 C   0  0  0  0  0
   21.0804   13.8598    8.9821 C   0  0  0  0  0
   19.7951   13.5819    9.6115 N   0  0  0  0  0
   24.4053   12.8139    4.7972 N   0  0  0  0  0
   25.6910   12.7379    5.2478 C   0  0  0  0  0
   26.2988   11.6734    5.1633 O   0  0  0  0  0
   26.3044   13.9568    5.8827 C   0  0  0  0  0
   19.6234    4.0920  -15.6850 H   0  0  0  0  0
   19.5396    2.4260  -15.0871 H   0  0  0  0  0
   20.7457    3.5602  -14.4358 H   0  0  0  0  0
   17.7384    3.9802  -14.2306 H   0  0  0  0  0
   18.9729    4.9284  -13.4122 H   0  0  0  0  0
   18.2659    1.9927  -12.8495 H   0  0  0  0  0
   20.4378    3.7487  -11.6008 H   0  0  0  0  0
   20.6842    2.2887  -12.5668 H   0  0  0  0  0
   19.9523    2.1501  -10.9855 H   0  0  0  0  0
   17.7831    4.5790  -11.2761 H   0  0  0  0  0
   14.6160    2.4100  -12.1312 H   0  0  0  0  0
   17.0532    1.8943  -10.3171 H   0  0  0  0  0
   17.8755    4.5160   -7.3382 H   0  0  0  0  0
   19.9860    3.8750   -9.4319 H   0  0  0  0  0
   19.9350    3.3733   -7.7773 H   0  0  0  0  0
   20.3854    6.3001  -10.0454 H   0  0  0  0  0
   21.4716    8.3963  -10.7321 H   0  0  0  0  0
   23.0084   10.2556  -10.2404 H   0  0  0  0  0
   24.1301   10.3980   -8.0326 H   0  0  0  0  0
   23.6988    8.6878   -6.3081 H   0  0  0  0  0
   22.5297    6.6022   -5.5881 H   0  0  0  0  0
   21.0356    4.7358   -6.0801 H   0  0  0  0  0
   17.9747    5.8528   -9.9925 H   0  0  0  0  0
   16.7233    8.1330   -6.9141 H   0  0  0  0  0
   15.9101    5.2704   -6.3619 H   0  0  0  0  0
   14.9299    6.3775   -7.3539 H   0  0  0  0  0
   14.4239    6.4223   -5.1054 H   0  0  0  0  0
   18.4154    5.8513   -6.0209 H   0  0  0  0  0
   19.2447    9.4694   -4.4378 H   0  0  0  0  0
   17.4482   10.0214   -6.8046 H   0  0  0  0  0
   19.0716    9.4324   -7.1298 H   0  0  0  0  0
   21.0253   10.8158   -6.6337 H   0  0  0  0  0
   21.8971   13.0790   -6.1751 H   0  0  0  0  0
   20.3671   14.8756   -5.4091 H   0  0  0  0  0
   17.9525   14.3979   -5.0953 H   0  0  0  0  0
   17.0636   12.1408   -5.5400 H   0  0  0  0  0
   16.4007    8.6002   -4.6663 H   0  0  0  0  0
   18.4240   11.0415   -2.7788 H   0  0  0  0  0
   19.1258    9.4832   -2.2187 H   0  0  0  0  0
   17.8907    9.6011   -0.2366 H   0  0  0  0  0
   15.5500   12.1507    0.8606 H   0  0  0  0  0
   15.9487    9.1611    0.5014 H   0  0  0  0  0
   14.4571   10.0899    0.6374 H   0  0  0  0  0
   14.8222   10.4919    2.9876 H   0  0  0  0  0
   15.3930    8.8191    2.8237 H   0  0  0  0  0
   17.0517   10.6841    3.8620 H   0  0  0  0  0
   17.7112    9.5520    2.6530 H   0  0  0  0  0
   18.8974   13.1796    0.3462 H   0  0  0  0  0
   16.2265   13.9240    0.6889 H   0  0  0  0  0
   17.3904   14.8980   -0.1922 H   0  0  0  0  0
   16.4763   16.3726    1.5214 H   0  0  0  0  0
   16.6462   15.1077    2.7579 H   0  0  0  0  0
   18.8688   16.6031    1.2978 H   0  0  0  0  0
   18.7244   16.2737    3.0445 H   0  0  0  0  0
   21.3127   12.9413    3.1082 H   0  0  0  0  0
   21.4728   12.7665    0.0625 H   0  0  0  0  0
   20.4131   11.8440    1.1231 H   0  0  0  0  0
   22.5488   10.9699    2.2975 H   0  0  0  0  0
   23.4382   11.6142    0.9257 H   0  0  0  0  0
   22.0354   10.2170   -0.6233 H   0  0  0  0  0
   21.1915    9.5229    0.7492 H   0  0  0  0  0
   21.8147    8.8163    2.7348 H   0  0  0  0  0
   22.9616    7.8451    3.4540 H   0  0  0  0  0
   24.9150    7.3920    0.8310 H   0  0  0  0  0
   24.0534    6.4152    1.8776 H   0  0  0  0  0
   23.1852   14.3384    1.2633 H   0  0  0  0  0
   24.0843   14.8594    5.1263 H   0  0  0  0  0
   21.8159   12.8674    5.0505 H   0  0  0  0  0
   21.5287   14.6118    4.8788 H   0  0  0  0  0
   22.6586   15.0131    7.0463 H   0  0  0  0  0
   23.0607   13.3010    7.1872 H   0  0  0  0  0
   20.6265   12.7237    7.1995 H   0  0  0  0  0
   20.2201   14.4383    7.0823 H   0  0  0  0  0
   21.3999   14.8720    9.2523 H   0  0  0  0  0
   21.8304   13.1599    9.3670 H   0  0  0  0  0
   19.5054   12.6298    9.3915 H   0  0  0  0  0
   19.9013   13.6210   10.6245 H   0  0  0  0  0
   24.1246   11.9820    4.2923 H   0  0  0  0  0
   25.6810   14.3075    6.7097 H   0  0  0  0  0
   26.4315   14.7468    5.1383 H   0  0  0  0  0
   27.2889   13.6991    6.2847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 83  1  0  0  0
  1 84  1  0  0  0
  1 85  1  0  0  0
  2  3  1  0  0  0
  2 86  1  0  0  0
  2 87  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 88  1  0  0  0
  4 89  1  0  0  0
  4 90  1  0  0  0
  4 91  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 92  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 93  1  0  0  0
  9 10  1  0  0  0
  9 94  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
 12 13  1  0  0  0
 12 95  1  0  0  0
 13 14  1  0  0  0
 13 96  1  0  0  0
 13 97  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 98  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 99  1  0  0  0
 18 19  2  0  0  0
 18100  1  0  0  0
 19 20  1  0  0  0
 19101  1  0  0  0
 20 21  2  0  0  0
 20102  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22103  1  0  0  0
 23104  1  0  0  0
 24 25  1  0  0  0
 24105  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 27106  1  0  0  0
 28 29  1  0  0  0
 28107  1  0  0  0
 28108  1  0  0  0
 29109  1  0  0  0
 30 31  1  0  0  0
 30110  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 41  1  0  0  0
 33 34  1  0  0  0
 33111  1  0  0  0
 34 35  1  0  0  0
 34112  1  0  0  0
 34113  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36114  1  0  0  0
 37 38  2  0  0  0
 37115  1  0  0  0
 38 39  1  0  0  0
 38116  1  0  0  0
 39 40  2  0  0  0
 39117  1  0  0  0
 40118  1  0  0  0
 41 42  1  0  0  0
 41119  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44120  1  0  0  0
 44121  1  0  0  0
 45 46  1  0  0  0
 45122  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 52  1  0  0  0
 48 49  1  0  0  0
 48123  1  0  0  0
 49 50  1  0  0  0
 49124  1  0  0  0
 49125  1  0  0  0
 50 51  1  0  0  0
 50126  1  0  0  0
 50127  1  0  0  0
 51 52  1  0  0  0
 51128  1  0  0  0
 51129  1  0  0  0
 52 53  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 59  1  0  0  0
 55 56  1  0  0  0
 55130  1  0  0  0
 56 57  1  0  0  0
 56131  1  0  0  0
 56132  1  0  0  0
 57 58  1  0  0  0
 57133  1  0  0  0
 57134  1  0  0  0
 58 59  1  0  0  0
 58135  1  0  0  0
 58136  1  0  0  0
 59 60  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62137  1  0  0  0
 63 64  1  0  0  0
 63138  1  0  0  0
 63139  1  0  0  0
 64 65  1  0  0  0
 64140  1  0  0  0
 64141  1  0  0  0
 65 66  1  0  0  0
 65142  1  0  0  0
 65143  1  0  0  0
 66 67  2  0  0  0
 67 69  1  0  0  0
 67 68  1  0  0  0
 68144  1  0  0  0
 68145  1  0  0  0
 69146  1  0  0  0
 69147  1  0  0  0
 70 71  1  0  0  0
 70148  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 79  1  0  0  0
 73 74  1  0  0  0
 73149  1  0  0  0
 74 75  1  0  0  0
 74150  1  0  0  0
 74151  1  0  0  0
 75 76  1  0  0  0
 75152  1  0  0  0
 75153  1  0  0  0
 76 77  1  0  0  0
 76154  1  0  0  0
 76155  1  0  0  0
 77 78  1  0  0  0
 77156  1  0  0  0
 77157  1  0  0  0
 78158  1  0  0  0
 78159  1  0  0  0
 79 80  1  0  0  0
 79160  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82161  1  0  0  0
 82162  1  0  0  0
 82163  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410363

>  <PubChem CID>
5311397

>  <Formula>
C57H81N13O12

>  <Molecular Weight>
1140.354000

>  <IUPAC Name>
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C(C(=O)O)NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C57H81N13O12/c1-4-34(2)48(56(81)82)68-51(76)43(31-37-23-24-38-17-8-9-18-39(38)29-37)66-52(77)44(33-71)67-50(75)42(30-36-15-6-5-7-16-36)64-47(73)32-62-53(78)45-21-13-27-69(45)55(80)46-22-14-28-70(46)54(79)41(20-12-26-61-57(59)60)65-49(74)40(63-35(3)72)19-10-11-25-58/h5-9,15-18,23-24,29,34,40-46,48,71H,4,10-14,19-22,25-28,30-33,58H2,1-3H3,(H,62,78)(H,63,72)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,76)(H,81,82)(H4,59,60,61)/t34-,40-,41-,42-,43+,44-,45-,46-,48-/m0/s1

>  <InChI Key>
DOSXOGUJJBDRGQ-VUBDHFCFSA-N

