
 CHEMBL3038105

159164  0  0  0  0  0  0  0  0999 V2000
   -5.4796   -5.1732   -8.6660 C   0  0  0  0  0
   -5.8745   -6.1944   -7.5928 C   0  0  0  0  0
   -4.7014   -7.0648   -7.0991 C   0  0  0  0  0
   -4.0247   -7.7297   -8.3026 C   0  0  0  0  0
   -3.4830   -6.5682   -9.1579 C   0  0  0  0  0
   -4.6249   -5.7807   -9.7795 C   0  0  0  0  0
   -2.5382   -7.2463  -10.1216 C   0  0  0  0  0
   -1.8659   -8.3141   -9.2368 C   0  0  0  0  0
   -2.8560   -8.6032   -8.1583 N   0  0  0  0  0
   -2.5638   -9.6124   -7.2681 C   0  0  0  0  0
   -1.4446  -10.1321   -7.2827 O   0  0  0  0  0
   -3.5875  -10.1434   -6.2525 C   0  0  0  0  0
   -3.9473  -11.5624   -6.4232 N   0  0  0  0  0
   -5.1510  -11.8086   -7.2356 C   0  0  0  0  0
   -4.9185  -11.8428   -8.7263 C   0  0  0  0  0
   -4.1399  -12.8529   -9.3086 C   0  0  0  0  0
   -4.0049  -12.9405  -10.6953 C   0  0  0  0  0
   -4.6431  -12.0163  -11.5183 C   0  0  0  0  0
   -5.4184  -11.0056  -10.9550 C   0  0  0  0  0
   -5.5644  -10.9260   -9.5685 C   0  0  0  0  0
   -3.3146  -12.6791   -5.8941 C   0  0  0  0  0
   -3.7829  -13.8069   -6.1324 O   0  0  0  0  0
   -2.1630  -12.6499   -4.8566 C   0  0  0  0  0
   -0.9382  -11.7728   -5.0913 C   0  0  0  0  0
    0.1036  -12.0929   -4.1533 O   0  0  0  0  0
   -2.7087  -12.4886   -3.5011 N   0  0  0  0  0
   -2.5906  -13.3036   -2.4171 C   0  0  0  0  0
   -3.0225  -12.8735   -1.3395 O   0  0  0  0  0
   -2.1000  -14.7705   -2.4964 C   0  0  0  0  0
   -3.2485  -15.6412   -3.0452 C   0  0  0  0  0
   -2.9605  -17.1130   -2.8852 C   0  0  0  0  0
   -3.1973  -17.9206   -1.7902 C   0  0  0  0  0
   -2.7658  -19.2625   -2.0041 C   0  0  0  0  0
   -2.2225  -19.4369   -3.2569 C   0  0  0  0  0
   -2.2399  -17.9931   -4.1693 S   0  0  0  0  0
   -0.8519  -15.0039   -3.2260 N   0  0  0  0  0
    0.4225  -14.8503   -2.7687 C   0  0  0  0  0
    1.3254  -15.4815   -3.3149 O   0  0  0  0  0
    0.6933  -13.9855   -1.5396 C   0  0  0  0  0
    0.6273  -14.7414   -0.2933 N   0  0  0  0  0
    1.5594  -15.5532    0.2867 C   0  0  0  0  0
    1.3074  -15.9815    1.4189 O   0  0  0  0  0
    2.8674  -15.9025   -0.4573 C   0  0  0  0  0
    3.8377  -14.7123   -0.5120 C   0  0  0  0  0
    5.2093  -15.3489   -0.3392 C   0  0  0  0  0
    4.9129  -16.4690    0.6460 C   0  0  0  0  0
    3.6142  -16.9895    0.2223 N   0  0  0  0  0
    3.6420  -18.2004   -0.4786 C   0  0  0  0  0
    4.6372  -18.5485   -1.1128 O   0  0  0  0  0
    2.3722  -19.0756   -0.3118 C   0  0  0  0  0
    1.8291  -19.4687   -1.6844 C   0  0  0  0  0
    2.4750  -20.8215   -2.0072 C   0  0  0  0  0
    3.2295  -21.2313   -0.7502 C   0  0  0  0  0
    2.7070  -20.3686    0.2929 N   0  0  0  0  0
    3.2876  -20.4372    1.5523 C   0  0  0  0  0
    4.4759  -20.7131    1.7194 O   0  0  0  0  0
    2.3643  -20.2160    2.7694 C   0  0  0  0  0
    1.9682  -18.7622    3.0170 C   0  0  0  0  0
    1.4158  -18.5751    4.4324 C   0  0  0  0  0
    0.9390  -17.1501    4.6786 C   0  0  0  0  0
    0.3321  -17.0452    6.0172 N   0  0  0  0  0
    0.1253  -15.7738    6.6178 C   0  0  0  0  0
   -1.0785  -15.2154    6.1220 N   0  0  0  0  0
   -0.0244  -15.9499    8.0158 N   0  0  0  0  0
    1.1772  -21.0500    2.5891 N   0  0  0  0  0
    0.9114  -22.2902    3.0887 C   0  0  0  0  0
    0.0065  -22.9293    2.5415 O   0  0  0  0  0
    1.6921  -22.8986    4.2760 C   0  0  0  0  0
    3.0670  -23.4344    3.8484 C   0  0  0  0  0
    3.7525  -24.2493    4.9499 C   0  0  0  0  0
    5.1382  -24.7258    4.5184 C   0  0  0  0  0
    5.8046  -25.3550    5.6526 N   0  0  0  0  0
    5.6960  -26.6115    5.8539 C   0  0  0  0  0
    5.0128  -27.5554    5.1728 N   0  0  0  0  0
    6.3183  -27.1737    6.9114 N   0  0  0  0  0
    1.7573  -21.9541    5.4214 N   0  0  0  0  0
    5.6676  -15.8415   -1.5947 O   0  0  0  0  0
   -1.3987   -9.5078  -10.0973 C   0  0  0  0  0
   -0.4402  -10.2336   -9.8809 O   0  0  0  0  0
   -2.1814   -9.7645  -11.1648 O   0  0  0  0  0
   -4.9177   -4.3603   -8.1906 H   0  0  0  0  0
   -6.3807   -4.7233   -9.0982 H   0  0  0  0  0
   -6.6494   -6.8539   -8.0054 H   0  0  0  0  0
   -6.3281   -5.6716   -6.7429 H   0  0  0  0  0
   -5.1112   -7.7787   -6.3872 H   0  0  0  0  0
   -3.9843   -6.4492   -6.5420 H   0  0  0  0  0
   -4.7638   -8.3092   -8.8648 H   0  0  0  0  0
   -2.8809   -5.8901   -8.5333 H   0  0  0  0  0
   -4.2376   -4.9876  -10.4291 H   0  0  0  0  0
   -5.2444   -6.4353  -10.4053 H   0  0  0  0  0
   -3.1084   -7.6676  -10.9559 H   0  0  0  0  0
   -1.8029   -6.5541  -10.5453 H   0  0  0  0  0
   -0.9781   -7.8827   -8.7567 H   0  0  0  0  0
   -4.5107   -9.5790   -6.2841 H   0  0  0  0  0
   -3.1727   -9.9999   -5.2511 H   0  0  0  0  0
   -5.8922  -11.0397   -6.9821 H   0  0  0  0  0
   -5.6302  -12.7522   -6.9461 H   0  0  0  0  0
   -3.6598  -13.6053   -8.6865 H   0  0  0  0  0
   -3.4168  -13.7448  -11.1302 H   0  0  0  0  0
   -4.5471  -12.0906  -12.5983 H   0  0  0  0  0
   -5.9228  -10.2891  -11.5985 H   0  0  0  0  0
   -6.2087  -10.1541   -9.1553 H   0  0  0  0  0
   -1.7710  -13.6676   -4.9172 H   0  0  0  0  0
   -1.1563  -10.7154   -4.9409 H   0  0  0  0  0
   -0.5383  -11.9493   -6.0929 H   0  0  0  0  0
    0.9101  -11.6737   -4.5090 H   0  0  0  0  0
   -3.1000  -11.5849   -3.2710 H   0  0  0  0  0
   -1.8995  -15.0719   -1.4598 H   0  0  0  0  0
   -3.4360  -15.4105   -4.0997 H   0  0  0  0  0
   -4.1799  -15.4066   -2.5133 H   0  0  0  0  0
   -3.6607  -17.5700   -0.8760 H   0  0  0  0  0
   -2.8564  -20.0641   -1.2809 H   0  0  0  0  0
   -1.8237  -20.3458   -3.6873 H   0  0  0  0  0
   -0.8907  -15.6585   -4.0022 H   0  0  0  0  0
   -0.0353  -13.1744   -1.4731 H   0  0  0  0  0
    1.6761  -13.5238   -1.6464 H   0  0  0  0  0
   -0.1933  -14.5929    0.2803 H   0  0  0  0  0
    2.6221  -16.2465   -1.4645 H   0  0  0  0  0
    3.6390  -14.0111    0.3072 H   0  0  0  0  0
    3.7596  -14.1733   -1.4606 H   0  0  0  0  0
    5.9543  -14.6438    0.0387 H   0  0  0  0  0
    5.6812  -17.2483    0.6643 H   0  0  0  0  0
    4.7795  -16.0700    1.6578 H   0  0  0  0  0
    1.6203  -18.5515    0.2761 H   0  0  0  0  0
    2.0304  -18.7247   -2.4618 H   0  0  0  0  0
    0.7416  -19.5994   -1.6275 H   0  0  0  0  0
    1.6997  -21.5565   -2.2520 H   0  0  0  0  0
    3.1481  -20.7594   -2.8678 H   0  0  0  0  0
    3.0619  -22.2785   -0.4778 H   0  0  0  0  0
    4.3086  -21.0797   -0.8611 H   0  0  0  0  0
    2.9349  -20.5680    3.6299 H   0  0  0  0  0
    1.1944  -18.4526    2.3093 H   0  0  0  0  0
    2.8346  -18.1064    2.8748 H   0  0  0  0  0
    2.1832  -18.8329    5.1726 H   0  0  0  0  0
    0.5756  -19.2598    4.6010 H   0  0  0  0  0
    0.1747  -16.8703    3.9468 H   0  0  0  0  0
    1.7783  -16.4500    4.6129 H   0  0  0  0  0
    0.2483  -17.8818    6.5858 H   0  0  0  0  0
    0.9644  -15.1011    6.4183 H   0  0  0  0  0
   -1.6906  -15.7667    5.5282 H   0  0  0  0  0
   -1.1917  -14.2113    6.0222 H   0  0  0  0  0
   -0.9227  -15.8198    8.4702 H   0  0  0  0  0
    0.7766  -15.9304    8.6405 H   0  0  0  0  0
    0.6425  -20.8805    1.7451 H   0  0  0  0  0
    1.0830  -23.7492    4.6115 H   0  0  0  0  0
    3.7283  -22.6148    3.5519 H   0  0  0  0  0
    2.9470  -24.0628    2.9563 H   0  0  0  0  0
    3.1286  -25.1119    5.2137 H   0  0  0  0  0
    3.8546  -23.6462    5.8599 H   0  0  0  0  0
    5.7445  -23.8643    4.2141 H   0  0  0  0  0
    5.0809  -25.3761    3.6389 H   0  0  0  0  0
    4.7199  -27.2848    4.2435 H   0  0  0  0  0
    5.5070  -28.4412    5.1481 H   0  0  0  0  0
    6.7037  -26.4534    7.5136 H   0  0  0  0  0
    5.7170  -27.7986    7.4338 H   0  0  0  0  0
    2.7204  -21.6299    5.5146 H   0  0  0  0  0
    1.6003  -22.5038    6.2693 H   0  0  0  0  0
    5.5105  -16.8098   -1.6357 H   0  0  0  0  0
   -1.8059  -10.5934  -11.5302 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 81  1  0  0  0
  1 82  1  0  0  0
  2  3  1  0  0  0
  2 83  1  0  0  0
  2 84  1  0  0  0
  3  4  1  0  0  0
  3 85  1  0  0  0
  3 86  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 87  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 88  1  0  0  0
  6 89  1  0  0  0
  6 90  1  0  0  0
  7  8  1  0  0  0
  7 91  1  0  0  0
  7 92  1  0  0  0
  8  9  1  0  0  0
  8 78  1  0  0  0
  8 93  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 94  1  0  0  0
 12 95  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 96  1  0  0  0
 14 97  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 98  1  0  0  0
 17 18  2  0  0  0
 17 99  1  0  0  0
 18 19  1  0  0  0
 18100  1  0  0  0
 19 20  2  0  0  0
 19101  1  0  0  0
 20102  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 23103  1  0  0  0
 24 25  1  0  0  0
 24104  1  0  0  0
 24105  1  0  0  0
 25106  1  0  0  0
 26 27  1  0  0  0
 26107  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 36  1  0  0  0
 29 30  1  0  0  0
 29108  1  0  0  0
 30 31  1  0  0  0
 30109  1  0  0  0
 30110  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32111  1  0  0  0
 33 34  2  0  0  0
 33112  1  0  0  0
 34 35  1  0  0  0
 34113  1  0  0  0
 36 37  1  0  0  0
 36114  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39115  1  0  0  0
 39116  1  0  0  0
 40 41  1  0  0  0
 40117  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 47  1  0  0  0
 43 44  1  0  0  0
 43118  1  0  0  0
 44 45  1  0  0  0
 44119  1  0  0  0
 44120  1  0  0  0
 45 46  1  0  0  0
 45 77  1  0  0  0
 45121  1  0  0  0
 46 47  1  0  0  0
 46122  1  0  0  0
 46123  1  0  0  0
 47 48  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 54  1  0  0  0
 50 51  1  0  0  0
 50124  1  0  0  0
 51 52  1  0  0  0
 51125  1  0  0  0
 51126  1  0  0  0
 52 53  1  0  0  0
 52127  1  0  0  0
 52128  1  0  0  0
 53 54  1  0  0  0
 53129  1  0  0  0
 53130  1  0  0  0
 54 55  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
 57131  1  0  0  0
 58 59  1  0  0  0
 58132  1  0  0  0
 58133  1  0  0  0
 59 60  1  0  0  0
 59134  1  0  0  0
 59135  1  0  0  0
 60 61  1  0  0  0
 60136  1  0  0  0
 60137  1  0  0  0
 61 62  1  0  0  0
 61138  1  0  0  0
 62 64  1  0  0  0
 62 63  1  0  0  0
 62139  1  0  0  0
 63140  1  0  0  0
 63141  1  0  0  0
 64142  1  0  0  0
 64143  1  0  0  0
 65 66  1  0  0  0
 65144  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 76  1  0  0  0
 68 69  1  0  0  0
 68145  1  0  0  0
 69 70  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
 70149  1  0  0  0
 71 72  1  0  0  0
 71150  1  0  0  0
 71151  1  0  0  0
 72 73  2  0  0  0
 73 75  1  0  0  0
 73 74  1  0  0  0
 74152  1  0  0  0
 74153  1  0  0  0
 75154  1  0  0  0
 75155  1  0  0  0
 76156  1  0  0  0
 76157  1  0  0  0
 77158  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80159  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3038105

>  <PubChem CID>
73354242

>  <Formula>
C52H79N15O12S

>  <Molecular Weight>
1138.357000

>  <IUPAC Name>
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-benzylamino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

>  <XlogP>
-5.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)CN(CC3=CC=CC=C3)C(=O)C(CO)NC(=O)C(CC4=CC=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCNC(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)CN(CC3=CC=CC=C3)C(=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](CCCNC(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C52H79N15O12S/c53-34(14-6-18-58-51(54)55)44(72)62-35(15-7-19-59-52(56)57)48(76)65-20-8-17-39(65)49(77)66-27-32(69)23-40(66)46(74)60-25-42(70)61-36(24-33-13-9-21-80-33)45(73)63-37(29-68)47(75)64(26-30-10-2-1-3-11-30)28-43(71)67-38-16-5-4-12-31(38)22-41(67)50(78)79/h1-3,9-11,13,21,31-32,34-41,52,59,68-69H,4-8,12,14-20,22-29,53,56-57H2,(H,60,74)(H,61,70)(H,62,72)(H,63,73)(H,78,79)(H4,54,55,58)/t31?,32-,34-,35+,36+,37+,38?,39+,40+,41+/m1/s1

>  <InChI Key>
IQEQRSGEGRUUMU-PEOMDZESSA-N

