
 CHEMBL433647

118121  0  0  0  0  0  0  0  0999 V2000
    7.9280    0.2898   -6.5488 C   0  0  0  0  0
    6.7062    1.0929   -5.4804 S   0  0  0  0  0
    7.5642    0.8576   -3.8968 C   0  0  0  0  0
    6.7481    1.4026   -2.7238 C   0  0  0  0  0
    7.4333    1.1388   -1.3718 C   0  0  0  0  0
    7.4942   -0.3706   -1.0376 C   0  0  0  0  0
    6.7365   -1.2060   -1.5191 O   0  0  0  0  0
    8.4418   -0.6893   -0.0859 N   0  0  0  0  0
    8.6170   -2.0571    0.4176 C   0  0  0  0  0
    9.9946   -2.5763    0.0350 C   0  0  0  0  0
   10.1616   -3.9707    0.5561 C   0  0  0  0  0
    9.2755   -4.7876    0.7321 O   0  0  0  0  0
   11.4462   -4.2738    0.8111 O   0  0  0  0  0
    8.4621   -1.9737    1.9473 C   0  0  0  0  0
    9.3383   -1.4983    2.6734 O   0  0  0  0  0
    7.2004   -2.2982    2.3801 N   0  0  0  0  0
    6.7350   -2.0454    3.7395 C   0  0  0  0  0
    5.2357   -1.7243    3.7824 C   0  0  0  0  0
    4.9039   -0.4713    2.9993 C   0  0  0  0  0
    4.5773   -0.5531    1.6378 C   0  0  0  0  0
    4.3202    0.6016    0.8990 C   0  0  0  0  0
    4.3843    1.8501    1.5129 C   0  0  0  0  0
    4.7072    1.9441    2.8657 C   0  0  0  0  0
    4.9715    0.7899    3.6060 C   0  0  0  0  0
    7.0361   -3.2789    4.5931 C   0  0  0  0  0
    6.5134   -4.3765    4.4070 O   0  0  0  0  0
    8.0014   -3.1188    5.5434 N   0  0  0  0  0
    8.7903    1.7017   -1.3139 N   0  0  0  0  0
    9.0236    3.0336   -1.0413 C   0  0  0  0  0
    8.1143    3.8107   -0.7663 O   0  0  0  0  0
   10.5128    3.4465   -1.0894 C   0  0  0  0  0
   11.0413    3.3660   -2.5324 C   0  0  0  0  0
   12.4985    3.7089   -2.6313 C   0  0  0  0  0
   13.0130    4.9520   -2.9468 C   0  0  0  0  0
   14.3778    4.8818   -2.8959 N   0  0  0  0  0
   14.7748    3.6072   -2.5684 C   0  0  0  0  0
   16.0633    3.0832   -2.4102 C   0  0  0  0  0
   16.1767    1.7341   -2.0671 C   0  0  0  0  0
   15.0440    0.9441   -1.8879 C   0  0  0  0  0
   13.7616    1.4848   -2.0483 C   0  0  0  0  0
   13.6181    2.8444   -2.3975 C   0  0  0  0  0
   10.6745    4.7947   -0.5366 N   0  0  0  0  0
   10.9170    5.1566    0.7547 C   0  0  0  0  0
   10.9793    6.3480    1.0474 O   0  0  0  0  0
   11.1035    4.0472    1.7663 C   0  0  0  0  0
   11.4060    4.5781    3.1658 C   0  0  0  0  0
   11.4729    3.4262    4.1580 C   0  0  0  0  0
   11.7624    3.8710    5.5064 N   0  0  0  0  0
   11.8475    3.0958    6.6363 C   0  0  0  0  0
   12.0052    3.6575    7.7208 O   0  0  0  0  0
   11.6902    1.5662    6.4951 C   0  0  0  0  0
   11.9316    0.8017    7.8062 C   0  0  0  0  0
   13.2988    0.8628    8.4445 C   0  0  0  0  0
   14.4834    0.9593    7.7030 C   0  0  0  0  0
   15.7224    0.9699    8.3491 C   0  0  0  0  0
   15.7771    0.8725    9.7413 C   0  0  0  0  0
   14.6107    0.7528   10.4949 C   0  0  0  0  0
   13.3792    0.7474    9.8445 C   0  0  0  0  0
   17.3389    0.8295   10.5668 S   0  0  0  0  0
   17.7787    2.1930   10.7620 O   0  0  0  0  0
   17.2476   -0.1074   11.6648 O   0  0  0  0  0
   18.3660    0.1921    9.4967 O   0  0  0  0  0
   10.3019    1.3428    6.0986 N   0  0  0  0  0
    9.8323    0.4441    5.2157 C   0  0  0  0  0
    8.6425    0.2844    5.0176 O   0  0  0  0  0
   10.7716   -0.2503    4.5639 O   0  0  0  0  0
    7.5500    0.2480   -7.5731 H   0  0  0  0  0
    8.1206   -0.7309   -6.2069 H   0  0  0  0  0
    8.8621    0.8580   -6.5427 H   0  0  0  0  0
    8.5258    1.3763   -3.9591 H   0  0  0  0  0
    7.7572   -0.2112   -3.7705 H   0  0  0  0  0
    5.7497    0.9458   -2.7158 H   0  0  0  0  0
    6.6035    2.4834   -2.8494 H   0  0  0  0  0
    6.8386    1.6123   -0.5817 H   0  0  0  0  0
    8.7808    0.0744    0.4933 H   0  0  0  0  0
    7.8378   -2.7069    0.0034 H   0  0  0  0  0
   10.7804   -1.9333    0.4480 H   0  0  0  0  0
   10.1114   -2.5978   -1.0545 H   0  0  0  0  0
   11.4179   -5.1927    1.1551 H   0  0  0  0  0
    6.6199   -2.8954    1.8012 H   0  0  0  0  0
    7.2864   -1.1966    4.1300 H   0  0  0  0  0
    4.9119   -1.5948    4.8238 H   0  0  0  0  0
    4.6451   -2.5630    3.3916 H   0  0  0  0  0
    4.5290   -1.5180    1.1379 H   0  0  0  0  0
    4.0711    0.5237   -0.1564 H   0  0  0  0  0
    4.1824    2.7506    0.9383 H   0  0  0  0  0
    4.7550    2.9192    3.3441 H   0  0  0  0  0
    5.2355    0.8846    4.6573 H   0  0  0  0  0
    8.5270   -2.2554    5.6414 H   0  0  0  0  0
    8.2785   -3.9258    6.0870 H   0  0  0  0  0
    9.5522    1.1028   -1.6076 H   0  0  0  0  0
   11.0633    2.7393   -0.4599 H   0  0  0  0  0
   10.4639    4.0413   -3.1780 H   0  0  0  0  0
   10.8895    2.3596   -2.9418 H   0  0  0  0  0
   12.5228    5.8877   -3.1821 H   0  0  0  0  0
   15.0082    5.6534   -3.0661 H   0  0  0  0  0
   16.9471    3.6980   -2.5490 H   0  0  0  0  0
   17.1650    1.2973   -1.9403 H   0  0  0  0  0
   15.1587   -0.1043   -1.6230 H   0  0  0  0  0
   12.8921    0.8519   -1.9084 H   0  0  0  0  0
   10.4404    5.5819   -1.1305 H   0  0  0  0  0
   11.9293    3.4051    1.4417 H   0  0  0  0  0
   10.1818    3.4533    1.7885 H   0  0  0  0  0
   10.6287    5.2875    3.4775 H   0  0  0  0  0
   12.3518    5.1331    3.1631 H   0  0  0  0  0
   12.2392    2.7003    3.8666 H   0  0  0  0  0
   10.5054    2.9181    4.1650 H   0  0  0  0  0
   11.8350    4.8662    5.6908 H   0  0  0  0  0
   12.3665    1.2094    5.7123 H   0  0  0  0  0
   11.7086   -0.2618    7.6378 H   0  0  0  0  0
   11.1905    1.1485    8.5409 H   0  0  0  0  0
   14.4657    1.0224    6.6183 H   0  0  0  0  0
   16.6326    1.0510    7.7608 H   0  0  0  0  0
   14.6509    0.6593   11.5778 H   0  0  0  0  0
   12.4718    0.6520   10.4395 H   0  0  0  0  0
   19.2263    0.6467    9.6145 H   0  0  0  0  0
    9.5831    1.8771    6.5718 H   0  0  0  0  0
   10.2617   -0.7970    3.9085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  1 69  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 70  1  0  0  0
  3 71  1  0  0  0
  4  5  1  0  0  0
  4 72  1  0  0  0
  4 73  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 74  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 75  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 76  1  0  0  0
 10 11  1  0  0  0
 10 77  1  0  0  0
 10 78  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 79  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 80  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 19  1  0  0  0
 18 82  1  0  0  0
 18 83  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 84  1  0  0  0
 21 22  2  0  0  0
 21 85  1  0  0  0
 22 23  1  0  0  0
 22 86  1  0  0  0
 23 24  2  0  0  0
 23 87  1  0  0  0
 24 88  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 89  1  0  0  0
 27 90  1  0  0  0
 28 29  1  0  0  0
 28 91  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 42  1  0  0  0
 31 32  1  0  0  0
 31 92  1  0  0  0
 32 33  1  0  0  0
 32 93  1  0  0  0
 32 94  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 95  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 97  1  0  0  0
 38 39  2  0  0  0
 38 98  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 40 41  2  0  0  0
 40100  1  0  0  0
 42 43  1  0  0  0
 42101  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45102  1  0  0  0
 45103  1  0  0  0
 46 47  1  0  0  0
 46104  1  0  0  0
 46105  1  0  0  0
 47 48  1  0  0  0
 47106  1  0  0  0
 47107  1  0  0  0
 48 49  1  0  0  0
 48108  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 63  1  0  0  0
 51 52  1  0  0  0
 51109  1  0  0  0
 52 53  1  0  0  0
 52110  1  0  0  0
 52111  1  0  0  0
 53 54  2  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54112  1  0  0  0
 55 56  2  0  0  0
 55113  1  0  0  0
 56 57  1  0  0  0
 56 59  1  0  0  0
 57 58  2  0  0  0
 57114  1  0  0  0
 58115  1  0  0  0
 59 62  1  0  0  0
 59 61  2  0  0  0
 59 60  2  0  0  0
 62116  1  0  0  0
 63 64  1  0  0  0
 63117  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66118  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433647

>  <PubChem CID>
44348651

>  <Formula>
C43H52N8O13S2

>  <Molecular Weight>
953.052000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CCCNC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)O

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CCCNC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)O

>  <InChI Std. ID>
InChI=1S/C43H52N8O13S2/c1-65-19-17-31(40(57)50-35(23-37(53)54)42(59)49-32(38(44)55)20-25-8-3-2-4-9-25)48-41(58)34(22-27-24-46-30-11-6-5-10-29(27)30)47-36(52)12-7-18-45-39(56)33(51-43(60)61)21-26-13-15-28(16-14-26)66(62,63)64/h2-6,8-11,13-16,24,31-35,46,51H,7,12,17-23H2,1H3,(H2,44,55)(H,45,56)(H,47,52)(H,48,58)(H,49,59)(H,50,57)(H,53,54)(H,60,61)(H,62,63,64)/t31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
VEVCEQJKWKPPMJ-ZZTWKDBPSA-N

