
 CHEMBL427805

160163  0  0  0  0  0  0  0  0999 V2000
    4.2874    3.0109    5.3948 C   0  0  0  0  0
    4.2586    1.6154    5.9990 C   0  0  0  0  0
    3.3847    1.5222    7.2407 C   0  0  0  0  0
    4.0406    1.9626    8.4726 N   0  0  0  0  0
    4.6112    3.2183    8.6708 C   0  0  0  0  0
    5.2347    3.4883    9.7014 O   0  0  0  0  0
    4.3579    4.3167    7.6264 C   0  0  0  0  0
    4.9971    4.0359    6.2679 C   0  0  0  0  0
    2.9261    4.6066    7.6091 N   0  0  0  0  0
    2.3924    5.7608    7.0913 C   0  0  0  0  0
    3.0339    6.5465    6.3975 O   0  0  0  0  0
    0.8879    5.9638    7.3597 C   0  0  0  0  0
    0.0749    4.9713    6.5183 C   0  0  0  0  0
    0.1524    3.6425    7.0309 O   0  0  0  0  0
    0.6281    5.8676    8.8030 N   0  0  0  0  0
   -0.2055    6.5300    9.6426 C   0  0  0  0  0
   -0.0960    6.2857   10.8473 O   0  0  0  0  0
   -1.3003    7.5139    9.1808 C   0  0  0  0  0
   -0.7434    8.7818    8.5211 C   0  0  0  0  0
   -1.7740    9.8779    8.4396 C   0  0  0  0  0
   -2.0315   10.8787    9.3551 C   0  0  0  0  0
   -3.0831   11.7419    8.9308 C   0  0  0  0  0
   -3.5910   11.3746    7.7054 C   0  0  0  0  0
   -2.7984   10.0013    7.0690 S   0  0  0  0  0
   -2.2694    6.7969    8.3499 N   0  0  0  0  0
   -3.2536    5.9543    8.7793 C   0  0  0  0  0
   -3.8997    5.3204    7.9383 O   0  0  0  0  0
   -3.5419    5.8149   10.2811 C   0  0  0  0  0
   -4.5167    4.7496   10.4651 N   0  0  0  0  0
   -4.9628    4.3562   11.7057 C   0  0  0  0  0
   -4.6760    4.9488   12.7392 O   0  0  0  0  0
   -5.8334    3.0807   11.6792 C   0  0  0  0  0
   -4.9758    1.8844   11.2698 C   0  0  0  0  0
   -4.3129    1.4764   12.5861 C   0  0  0  0  0
   -5.4069    1.7366   13.6262 C   0  0  0  0  0
   -6.3289    2.6761   13.0042 N   0  0  0  0  0
   -7.4740    3.0504   13.6800 C   0  0  0  0  0
   -7.6632    2.6849   14.8441 O   0  0  0  0  0
   -8.5113    3.9348   12.9470 C   0  0  0  0  0
   -9.1325    3.1584   11.7680 C   0  0  0  0  0
  -10.3349    2.4662   12.3848 C   0  0  0  0  0
  -10.8616    3.5222   13.3270 C   0  0  0  0  0
   -9.6892    4.2642   13.7804 N   0  0  0  0  0
   -9.9034    5.2287   14.7374 C   0  0  0  0  0
  -11.0784    5.4199   15.1020 O   0  0  0  0  0
   -8.7793    6.0089   15.4924 C   0  0  0  0  0
   -7.4384    6.2927   14.8125 C   0  0  0  0  0
   -6.4854    7.0439   15.7571 C   0  0  0  0  0
   -5.0647    7.1532   15.2098 C   0  0  0  0  0
   -4.2289    7.8665   16.1749 N   0  0  0  0  0
   -3.6950    7.2293   17.1453 C   0  0  0  0  0
   -3.7487    5.9193   17.4748 N   0  0  0  0  0
   -2.9600    7.8975   18.0610 N   0  0  0  0  0
   -9.3999    7.3028   15.8460 N   0  0  0  0  0
  -10.0830    7.6958   16.9570 C   0  0  0  0  0
  -10.8219    8.6814   16.8341 O   0  0  0  0  0
   -9.9411    7.0009   18.3279 C   0  0  0  0  0
  -10.6117    5.6232   18.4010 C   0  0  0  0  0
  -10.7706    5.1313   19.8448 C   0  0  0  0  0
  -11.4113    3.7468   19.9064 C   0  0  0  0  0
  -11.4412    3.2882   21.2925 N   0  0  0  0  0
  -12.4356    3.5670   22.0430 C   0  0  0  0  0
  -13.5606    4.2690   21.7892 N   0  0  0  0  0
  -12.4371    3.1541   23.3291 N   0  0  0  0  0
   -8.5327    6.9924   18.7681 N   0  0  0  0  0
   -3.9171    0.1159   12.5146 O   0  0  0  0  0
    3.6263    1.2672    9.6997 C   0  0  0  0  0
    2.1661    1.6515    9.9981 C   0  0  0  0  0
    1.7331    2.7841    9.7427 O   0  0  0  0  0
    1.2927    0.7667   10.5544 N   0  0  0  0  0
    1.3827   -0.6747   10.8317 C   0  0  0  0  0
    1.6087   -1.5285    9.5758 C   0  0  0  0  0
    1.3414   -3.0171    9.8199 C   0  0  0  0  0
    1.5704   -3.8425    8.5543 C   0  0  0  0  0
    1.4139   -5.2570    8.8686 N   0  0  0  0  0
    0.2808   -5.8264    8.7253 C   0  0  0  0  0
   -0.9075   -5.3212    8.3288 N   0  0  0  0  0
    0.1519   -7.1427    8.9957 N   0  0  0  0  0
    2.3825   -0.9792   11.9476 C   0  0  0  0  0
    3.5140   -0.5399   12.0531 O   0  0  0  0  0
    1.8958   -1.8367   12.8673 O   0  0  0  0  0
    4.8139    2.9574    4.4336 H   0  0  0  0  0
    3.2683    3.3444    5.1655 H   0  0  0  0  0
    5.2761    1.2679    6.2141 H   0  0  0  0  0
    3.8460    0.9377    5.2409 H   0  0  0  0  0
    2.4386    2.0543    7.1103 H   0  0  0  0  0
    3.1337    0.4623    7.3727 H   0  0  0  0  0
    4.8417    5.2212    8.0209 H   0  0  0  0  0
    5.0468    4.9731    5.6999 H   0  0  0  0  0
    6.0369    3.7174    6.4184 H   0  0  0  0  0
    2.3144    3.9946    8.1541 H   0  0  0  0  0
    0.6572    6.9737    7.0257 H   0  0  0  0  0
    0.4324    4.9572    5.4830 H   0  0  0  0  0
   -0.9792    5.2572    6.5087 H   0  0  0  0  0
   -0.5355    3.1256    6.5755 H   0  0  0  0  0
    1.1909    5.1877    9.3113 H   0  0  0  0  0
   -1.8301    7.8136   10.0949 H   0  0  0  0  0
   -0.3796    8.5862    7.5094 H   0  0  0  0  0
    0.1191    9.1480    9.0924 H   0  0  0  0  0
   -1.4918   10.9925   10.2884 H   0  0  0  0  0
   -3.4473   12.5915    9.4959 H   0  0  0  0  0
   -4.3879   11.8502    7.1496 H   0  0  0  0  0
   -2.1955    6.8675    7.3437 H   0  0  0  0  0
   -3.9578    6.7464   10.6745 H   0  0  0  0  0
   -2.6385    5.5386   10.8280 H   0  0  0  0  0
   -4.8139    4.2731    9.6169 H   0  0  0  0  0
   -6.6459    3.2641   10.9765 H   0  0  0  0  0
   -4.2331    2.0932   10.4937 H   0  0  0  0  0
   -5.6100    1.0690   10.8980 H   0  0  0  0  0
   -3.4299    2.0947   12.7837 H   0  0  0  0  0
   -5.9489    0.8245   13.9002 H   0  0  0  0  0
   -4.9948    2.1801   14.5390 H   0  0  0  0  0
   -8.0292    4.8545   12.6065 H   0  0  0  0  0
   -8.4865    2.4172   11.2949 H   0  0  0  0  0
   -9.4676    3.8644   10.9980 H   0  0  0  0  0
  -11.0756    2.1532   11.6440 H   0  0  0  0  0
  -10.0127    1.5801   12.9448 H   0  0  0  0  0
  -11.5262    4.2196   12.8028 H   0  0  0  0  0
  -11.4020    3.0882   14.1747 H   0  0  0  0  0
   -8.5900    5.4337   16.4004 H   0  0  0  0  0
   -7.5820    6.8688   13.8910 H   0  0  0  0  0
   -6.9494    5.3575   14.5446 H   0  0  0  0  0
   -6.4521    6.5200   16.7190 H   0  0  0  0  0
   -6.8690    8.0509   15.9611 H   0  0  0  0  0
   -5.0722    7.7229   14.2739 H   0  0  0  0  0
   -4.6540    6.1688   14.9680 H   0  0  0  0  0
   -4.0755    5.3171   16.7308 H   0  0  0  0  0
   -2.8675    5.5878   17.8489 H   0  0  0  0  0
   -3.0641    8.8959   17.9040 H   0  0  0  0  0
   -3.2384    7.6641   19.0064 H   0  0  0  0  0
   -9.6952    7.8679   15.0598 H   0  0  0  0  0
  -10.4693    7.6642   19.0269 H   0  0  0  0  0
  -10.0441    4.8778   17.8359 H   0  0  0  0  0
  -11.6015    5.6780   17.9303 H   0  0  0  0  0
  -11.3788    5.8472   20.4112 H   0  0  0  0  0
   -9.7940    5.0881   20.3410 H   0  0  0  0  0
  -10.8027    3.0367   19.3344 H   0  0  0  0  0
  -12.4006    3.7409   19.4363 H   0  0  0  0  0
  -13.7442    4.4398   20.8095 H   0  0  0  0  0
  -14.3726    3.8719   22.2472 H   0  0  0  0  0
  -11.5222    2.7819   23.5657 H   0  0  0  0  0
  -12.6936    3.8977   23.9667 H   0  0  0  0  0
   -8.0227    6.2588   18.2849 H   0  0  0  0  0
   -8.4929    6.7573   19.7578 H   0  0  0  0  0
   -3.6267   -0.1529   13.4046 H   0  0  0  0  0
    4.2323    1.5712   10.5582 H   0  0  0  0  0
    3.7694    0.2021    9.5424 H   0  0  0  0  0
    0.3847    1.1938   10.6996 H   0  0  0  0  0
    0.3872   -0.9149   11.2296 H   0  0  0  0  0
    2.6326   -1.4275    9.2082 H   0  0  0  0  0
    0.9498   -1.1735    8.7730 H   0  0  0  0  0
    0.3135   -3.1571   10.1749 H   0  0  0  0  0
    2.0026   -3.3922   10.6101 H   0  0  0  0  0
    2.5957   -3.6904    8.1964 H   0  0  0  0  0
    0.9151   -3.5142    7.7394 H   0  0  0  0  0
   -0.9681   -4.3129    8.3647 H   0  0  0  0  0
   -1.6857   -5.7488    8.8177 H   0  0  0  0  0
    1.0691   -7.5530    9.1471 H   0  0  0  0  0
   -0.3426   -7.6415    8.2663 H   0  0  0  0  0
    2.6296   -1.9482   13.5094 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 82  1  0  0  0
  1 83  1  0  0  0
  2  3  1  0  0  0
  2 84  1  0  0  0
  2 85  1  0  0  0
  3  4  1  0  0  0
  3 86  1  0  0  0
  3 87  1  0  0  0
  4  5  1  0  0  0
  4 67  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 88  1  0  0  0
  8 89  1  0  0  0
  8 90  1  0  0  0
  9 10  1  0  0  0
  9 91  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 12 92  1  0  0  0
 13 14  1  0  0  0
 13 93  1  0  0  0
 13 94  1  0  0  0
 14 95  1  0  0  0
 15 16  1  0  0  0
 15 96  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  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 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21100  1  0  0  0
 22 23  2  0  0  0
 22101  1  0  0  0
 23 24  1  0  0  0
 23102  1  0  0  0
 25 26  1  0  0  0
 25103  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28104  1  0  0  0
 28105  1  0  0  0
 29 30  1  0  0  0
 29106  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32107  1  0  0  0
 33 34  1  0  0  0
 33108  1  0  0  0
 33109  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34110  1  0  0  0
 35 36  1  0  0  0
 35111  1  0  0  0
 35112  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39113  1  0  0  0
 40 41  1  0  0  0
 40114  1  0  0  0
 40115  1  0  0  0
 41 42  1  0  0  0
 41116  1  0  0  0
 41117  1  0  0  0
 42 43  1  0  0  0
 42118  1  0  0  0
 42119  1  0  0  0
 43 44  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 54  1  0  0  0
 46 47  1  0  0  0
 46120  1  0  0  0
 47 48  1  0  0  0
 47121  1  0  0  0
 47122  1  0  0  0
 48 49  1  0  0  0
 48123  1  0  0  0
 48124  1  0  0  0
 49 50  1  0  0  0
 49125  1  0  0  0
 49126  1  0  0  0
 50 51  2  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 52127  1  0  0  0
 52128  1  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 65  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 60  1  0  0  0
 59135  1  0  0  0
 59136  1  0  0  0
 60 61  1  0  0  0
 60137  1  0  0  0
 60138  1  0  0  0
 61 62  2  0  0  0
 62 64  1  0  0  0
 62 63  1  0  0  0
 63139  1  0  0  0
 63140  1  0  0  0
 64141  1  0  0  0
 64142  1  0  0  0
 65143  1  0  0  0
 65144  1  0  0  0
 66145  1  0  0  0
 67 68  1  0  0  0
 67146  1  0  0  0
 67147  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70 71  1  0  0  0
 70148  1  0  0  0
 71 79  1  0  0  0
 71 72  1  0  0  0
 71149  1  0  0  0
 72 73  1  0  0  0
 72150  1  0  0  0
 72151  1  0  0  0
 73 74  1  0  0  0
 73152  1  0  0  0
 73153  1  0  0  0
 74 75  1  0  0  0
 74154  1  0  0  0
 74155  1  0  0  0
 75 76  2  0  0  0
 76 78  1  0  0  0
 76 77  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 81  1  0  0  0
 79 80  2  0  0  0
 81160  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL427805

>  <PubChem CID>
44355257

>  <Formula>
C48H79N19O13S

>  <Molecular Weight>
1162.340000

>  <IUPAC Name>
(2S)-2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-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]amino]-2-oxoazepan-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-8.6

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCN(C(=O)C(C1)NC(=O)C(CO)NC(=O)C(CC2=CC=CS2)NC(=O)CNC(=O)C3CC(CN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)CC(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCN(C(=O)[C@@H](C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CS2)NC(=O)CNC(=O)[C@@H]3CC(CN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C48H79N19O13S/c49-28(9-3-14-56-46(50)51)38(72)62-30(11-4-15-57-47(52)53)43(77)66-18-6-13-34(66)44(78)67-23-26(69)20-35(67)41(75)59-22-36(70)61-32(21-27-8-7-19-81-27)39(73)64-33(25-68)40(74)63-29-10-1-2-17-65(42(29)76)24-37(71)60-31(45(79)80)12-5-16-58-48(54)55/h7-8,19,26,28-35,68-69H,1-6,9-18,20-25,49H2,(H,59,75)(H,60,71)(H,61,70)(H,62,72)(H,63,74)(H,64,73)(H,79,80)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t26?,28-,29-,30+,31+,32+,33+,34+,35+/m1/s1

>  <InChI Key>
BBTJSBHPKQVVCA-LJYFWCKBSA-N

