
 CHEMBL263153

154157  0  0  0  0  0  0  0  0999 V2000
    4.1424   -0.9394    2.2020 C   0  0  0  0  0
    5.3735   -0.9199    1.3042 C   0  0  0  0  0
    6.2099    0.3763    1.3925 C   0  0  0  0  0
    6.6147    0.6621    2.8471 C   0  0  0  0  0
    7.4734    0.3062    0.4871 C   0  0  0  0  0
    7.1875   -0.1396   -0.9641 C   0  0  0  0  0
    7.7241   -1.1359   -1.4370 O   0  0  0  0  0
    6.3065    0.6723   -1.6654 N   0  0  0  0  0
    5.7473    0.2949   -2.9730 C   0  0  0  0  0
    6.7752   -0.1464   -4.0218 C   0  0  0  0  0
    6.1665   -0.3287   -5.4136 C   0  0  0  0  0
    7.2322   -0.6010   -6.4431 C   0  0  0  0  0
    8.3377   -1.0810   -6.2604 O   0  0  0  0  0
    6.8328   -0.2688   -7.6862 O   0  0  0  0  0
    4.6067   -0.7289   -2.7443 C   0  0  0  0  0
    4.7468   -1.7763   -2.1238 O   0  0  0  0  0
    3.3705   -0.2822   -3.1763 N   0  0  0  0  0
    2.2034   -1.1791   -3.1936 C   0  0  0  0  0
    0.9795   -0.4280   -2.6680 C   0  0  0  0  0
   -0.2274   -1.3297   -2.5730 C   0  0  0  0  0
   -0.1680   -2.5286   -2.3242 O   0  0  0  0  0
   -1.4252   -0.7135   -2.7827 N   0  0  0  0  0
    1.9745   -1.5356   -4.6805 C   0  0  0  0  0
    2.4461   -0.8347   -5.5733 O   0  0  0  0  0
    1.0910   -2.5688   -4.9010 N   0  0  0  0  0
    0.7924   -3.1377   -6.2243 C   0  0  0  0  0
    0.5286   -2.1332   -7.3562 C   0  0  0  0  0
   -0.9209   -1.0750   -6.9919 S   0  0  0  0  0
    1.9172   -4.1222   -6.6005 C   0  0  0  0  0
    2.7443   -3.8621   -7.4757 O   0  0  0  0  0
    1.9847   -5.2972   -5.8737 N   0  0  0  0  0
    0.9523   -5.9180   -5.0674 C   0  0  0  0  0
    1.2182   -7.3979   -5.2727 C   0  0  0  0  0
    2.7411   -7.4794   -5.3228 C   0  0  0  0  0
    3.1886   -6.1314   -5.9109 C   0  0  0  0  0
    4.2937   -5.4780   -5.0433 C   0  0  0  0  0
    4.1817   -4.3569   -4.5489 O   0  0  0  0  0
    5.4189   -6.2520   -4.8704 N   0  0  0  0  0
    6.5947   -5.7794   -4.1397 C   0  0  0  0  0
    6.5794   -6.2085   -2.6654 C   0  0  0  0  0
    5.5015   -5.4837   -1.8504 C   0  0  0  0  0
    5.5627   -5.8095   -0.3594 C   0  0  0  0  0
    5.2540   -7.2253   -0.1659 N   0  0  0  0  0
    5.1456   -7.6604    1.0309 C   0  0  0  0  0
    5.2745   -7.0119    2.2090 N   0  0  0  0  0
    4.8473   -8.9592    1.2479 N   0  0  0  0  0
    7.8261   -6.3689   -4.8577 C   0  0  0  0  0
    7.7385   -7.3095   -5.6500 O   0  0  0  0  0
    9.0241   -5.7759   -4.5467 N   0  0  0  0  0
   10.2548   -6.1768   -5.1946 C   0  0  0  0  0
   11.4153   -5.3117   -4.7131 C   0  0  0  0  0
   11.4316   -4.7405   -3.6266 O   0  0  0  0  0
   12.4865   -5.2378   -5.5568 N   0  0  0  0  0
    8.1157    1.6210    0.3885 N   0  0  0  0  0
    9.3698    1.8834    0.8989 C   0  0  0  0  0
   10.0608    1.0462    1.4766 O   0  0  0  0  0
    9.8246    3.3505    0.7505 C   0  0  0  0  0
    9.6412    4.0968    2.0802 C   0  0  0  0  0
    8.2256    4.4333    2.4727 C   0  0  0  0  0
    7.0698    4.3426    1.7190 C   0  0  0  0  0
    6.0026    4.6650    2.5130 N   0  0  0  0  0
    6.4382    5.0792    3.7458 C   0  0  0  0  0
    5.7089    5.5474    4.8441 C   0  0  0  0  0
    6.4275    5.9494    5.9721 C   0  0  0  0  0
    7.8175    5.8691    6.0017 C   0  0  0  0  0
    8.5283    5.3683    4.9038 C   0  0  0  0  0
    7.8282    4.9667    3.7470 C   0  0  0  0  0
   11.2382    3.3346    0.3544 N   0  0  0  0  0
   11.5900    3.4906   -0.9706 C   0  0  0  0  0
   10.7616    3.7483   -1.8363 O   0  0  0  0  0
   13.0880    3.3566   -1.2181 C   0  0  0  0  0
   13.5405    3.5001   -2.6923 C   0  0  0  0  0
   13.2380    4.9077   -3.2619 C   0  0  0  0  0
   13.4650    5.0402   -4.7705 C   0  0  0  0  0
   12.7452    3.9409   -5.5413 C   0  0  0  0  0
   13.1914    2.5605   -5.0770 C   0  0  0  0  0
   12.9611    2.3711   -3.5763 C   0  0  0  0  0
   15.3974    3.3133   -2.6664 S   0  0  0  0  0
    3.5270   -1.8162    1.9741 H   0  0  0  0  0
    3.5276   -0.0466    2.0508 H   0  0  0  0  0
    4.4172   -1.0013    3.2591 H   0  0  0  0  0
    5.0203   -1.0507    0.2784 H   0  0  0  0  0
    6.0000   -1.7889    1.5373 H   0  0  0  0  0
    5.5774    1.2116    1.0628 H   0  0  0  0  0
    7.1550   -0.1868    3.2788 H   0  0  0  0  0
    5.7372    0.8626    3.4700 H   0  0  0  0  0
    7.2570    1.5424    2.9242 H   0  0  0  0  0
    8.1807   -0.4157    0.9127 H   0  0  0  0  0
    5.7102    1.2610   -1.1017 H   0  0  0  0  0
    5.2926    1.2279   -3.3322 H   0  0  0  0  0
    7.2566   -1.0874   -3.7387 H   0  0  0  0  0
    7.5729    0.6076   -4.0729 H   0  0  0  0  0
    5.6298    0.5822   -5.7020 H   0  0  0  0  0
    5.4669   -1.1706   -5.4258 H   0  0  0  0  0
    7.5832   -0.5411   -8.2543 H   0  0  0  0  0
    3.3843    0.3767   -3.9496 H   0  0  0  0  0
    2.4093   -2.0920   -2.6248 H   0  0  0  0  0
    0.7507    0.4288   -3.3141 H   0  0  0  0  0
    1.1772   -0.0356   -1.6629 H   0  0  0  0  0
   -1.5046    0.2096   -3.1888 H   0  0  0  0  0
   -2.2518   -1.2990   -2.7965 H   0  0  0  0  0
    0.9003   -3.1704   -4.1012 H   0  0  0  0  0
   -0.1297   -3.7128   -6.0950 H   0  0  0  0  0
    0.3121   -2.6736   -8.2843 H   0  0  0  0  0
    1.3874   -1.4909   -7.5652 H   0  0  0  0  0
   -0.3922   -0.5068   -5.9000 H   0  0  0  0  0
   -0.0553   -5.6406   -5.3803 H   0  0  0  0  0
    1.1094   -5.6239   -4.0242 H   0  0  0  0  0
    0.7812   -8.0223   -4.4889 H   0  0  0  0  0
    0.8033   -7.7199   -6.2364 H   0  0  0  0  0
    3.1325   -7.6384   -4.3113 H   0  0  0  0  0
    3.0748   -8.3196   -5.9410 H   0  0  0  0  0
    3.5474   -6.2228   -6.9417 H   0  0  0  0  0
    5.5418   -7.1119   -5.3967 H   0  0  0  0  0
    6.6485   -4.6874   -4.2226 H   0  0  0  0  0
    7.5576   -6.0037   -2.2123 H   0  0  0  0  0
    6.4303   -7.2939   -2.5993 H   0  0  0  0  0
    4.5070   -5.7452   -2.2284 H   0  0  0  0  0
    5.6273   -4.4019   -1.9732 H   0  0  0  0  0
    4.8277   -5.1830    0.1608 H   0  0  0  0  0
    6.5596   -5.5737    0.0315 H   0  0  0  0  0
    5.7163   -6.1041    2.1325 H   0  0  0  0  0
    5.7380   -7.5808    2.9077 H   0  0  0  0  0
    4.5989   -9.3991    0.3670 H   0  0  0  0  0
    4.1035   -9.0707    1.9253 H   0  0  0  0  0
    9.0714   -5.0123   -3.8755 H   0  0  0  0  0
   10.1277   -6.0766   -6.2774 H   0  0  0  0  0
   10.4600   -7.2239   -4.9508 H   0  0  0  0  0
   12.4247   -5.5056   -6.5295 H   0  0  0  0  0
   13.2324   -4.6099   -5.2841 H   0  0  0  0  0
    7.7745    2.2467   -0.3300 H   0  0  0  0  0
    9.2441    3.8403   -0.0379 H   0  0  0  0  0
   10.2034    5.0394    2.0386 H   0  0  0  0  0
   10.0925    3.5072    2.8908 H   0  0  0  0  0
    6.8970    4.0512    0.6945 H   0  0  0  0  0
    5.0333    4.6411    2.2295 H   0  0  0  0  0
    4.6262    5.6121    4.8216 H   0  0  0  0  0
    5.8923    6.3357    6.8365 H   0  0  0  0  0
    8.3579    6.1995    6.8852 H   0  0  0  0  0
    9.6121    5.3108    4.9411 H   0  0  0  0  0
   11.8600    2.7931    0.9473 H   0  0  0  0  0
   13.3885    2.3743   -0.8282 H   0  0  0  0  0
   13.5773    4.1230   -0.6008 H   0  0  0  0  0
   13.8227    5.6759   -2.7383 H   0  0  0  0  0
   12.1914    5.1720   -3.0798 H   0  0  0  0  0
   13.1000    6.0182   -5.1058 H   0  0  0  0  0
   14.5361    5.0131   -5.0010 H   0  0  0  0  0
   11.6615    4.0436   -5.4026 H   0  0  0  0  0
   12.9410    4.0516   -6.6136 H   0  0  0  0  0
   12.6324    1.7938   -5.6263 H   0  0  0  0  0
   14.2488    2.4109   -5.3231 H   0  0  0  0  0
   11.8776    2.3023   -3.4303 H   0  0  0  0  0
   13.3561    1.3938   -3.2692 H   0  0  0  0  0
   15.4324    2.0880   -2.1222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  3  1  0  0  0
  2 82  1  0  0  0
  2 83  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 84  1  0  0  0
  4 85  1  0  0  0
  4 86  1  0  0  0
  4 87  1  0  0  0
  5 54  1  0  0  0
  5  6  1  0  0  0
  5 88  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 90  1  0  0  0
 10 11  1  0  0  0
 10 91  1  0  0  0
 10 92  1  0  0  0
 11 12  1  0  0  0
 11 93  1  0  0  0
 11 94  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 95  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 96  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 97  1  0  0  0
 19 20  1  0  0  0
 19 98  1  0  0  0
 19 99  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22100  1  0  0  0
 22101  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25102  1  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 26103  1  0  0  0
 27 28  1  0  0  0
 27104  1  0  0  0
 27105  1  0  0  0
 28106  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32107  1  0  0  0
 32108  1  0  0  0
 33 34  1  0  0  0
 33109  1  0  0  0
 33110  1  0  0  0
 34 35  1  0  0  0
 34111  1  0  0  0
 34112  1  0  0  0
 35 36  1  0  0  0
 35113  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38114  1  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39115  1  0  0  0
 40 41  1  0  0  0
 40116  1  0  0  0
 40117  1  0  0  0
 41 42  1  0  0  0
 41118  1  0  0  0
 41119  1  0  0  0
 42 43  1  0  0  0
 42120  1  0  0  0
 42121  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45122  1  0  0  0
 45123  1  0  0  0
 46124  1  0  0  0
 46125  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49126  1  0  0  0
 50 51  1  0  0  0
 50127  1  0  0  0
 50128  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53129  1  0  0  0
 53130  1  0  0  0
 54 55  1  0  0  0
 54131  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 68  1  0  0  0
 57 58  1  0  0  0
 57132  1  0  0  0
 58 59  1  0  0  0
 58133  1  0  0  0
 58134  1  0  0  0
 59 67  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60135  1  0  0  0
 61 62  1  0  0  0
 61136  1  0  0  0
 62 67  1  0  0  0
 62 63  2  0  0  0
 63 64  1  0  0  0
 63137  1  0  0  0
 64 65  2  0  0  0
 64138  1  0  0  0
 65 66  1  0  0  0
 65139  1  0  0  0
 66 67  2  0  0  0
 66140  1  0  0  0
 68 69  1  0  0  0
 68141  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 72  1  0  0  0
 71142  1  0  0  0
 71143  1  0  0  0
 72 77  1  0  0  0
 72 73  1  0  0  0
 72 78  1  0  0  0
 73 74  1  0  0  0
 73144  1  0  0  0
 73145  1  0  0  0
 74 75  1  0  0  0
 74146  1  0  0  0
 74147  1  0  0  0
 75 76  1  0  0  0
 75148  1  0  0  0
 75149  1  0  0  0
 76 77  1  0  0  0
 76150  1  0  0  0
 76151  1  0  0  0
 77152  1  0  0  0
 77153  1  0  0  0
 78154  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263153

>  <PubChem CID>
44324578

>  <Formula>
C50H76N14O12S2

>  <Molecular Weight>
1129.364000

>  <IUPAC Name>
(4S)-5-[[(2S)-4-amino-1-[[(2R)-1-[(2R)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <InChI Std. ID>
InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31+,32-,33+,34-,35-,36+,41-/m0/s1

>  <InChI Key>
FEYJPDZSGSDJNY-FFLXQALNSA-N

