
 CHEMBL124719

115118  0  0  0  0  0  0  0  0999 V2000
   10.8936    4.1044   -7.3971 C   0  0  0  0  0
   10.2176    3.1653   -6.0037 S   0  0  0  0  0
    9.3082    4.5159   -5.1970 C   0  0  0  0  0
    8.6023    4.0070   -3.9340 C   0  0  0  0  0
    7.8598    5.1570   -3.2324 C   0  0  0  0  0
    6.5383    5.4129   -3.9857 C   0  0  0  0  0
    6.5018    6.3208   -4.8281 O   0  0  0  0  0
    5.4541    4.6032   -3.9659 N   0  0  0  0  0
    4.9001    3.5612   -3.0771 C   0  0  0  0  0
    5.8140    2.4094   -2.6894 C   0  0  0  0  0
    4.9681    1.3062   -2.1179 C   0  0  0  0  0
    4.2945    1.3674   -1.1031 O   0  0  0  0  0
    4.9762    0.1967   -2.8771 O   0  0  0  0  0
    4.3294    4.2809   -1.8496 C   0  0  0  0  0
    5.0915    4.6766   -0.9620 O   0  0  0  0  0
    3.0154    4.6274   -1.7620 N   0  0  0  0  0
    1.8665    4.3978   -2.6575 C   0  0  0  0  0
    2.0511    4.9587   -4.0741 C   0  0  0  0  0
    0.7472    5.1200   -4.8193 C   0  0  0  0  0
   -0.0273    6.2765   -4.6625 C   0  0  0  0  0
   -1.2290    6.4182   -5.3581 C   0  0  0  0  0
   -1.6662    5.4077   -6.2128 C   0  0  0  0  0
   -0.9051    4.2519   -6.3719 C   0  0  0  0  0
    0.2951    4.1069   -5.6765 C   0  0  0  0  0
    1.4954    2.9031   -2.6428 C   0  0  0  0  0
    1.9501    2.0757   -3.4284 O   0  0  0  0  0
    0.6984    2.5064   -1.6067 N   0  0  0  0  0
    7.7496    4.9711   -1.7788 N   0  0  0  0  0
    8.3050    5.9367   -0.9574 C   0  0  0  0  0
    7.5643    6.7975   -0.4839 O   0  0  0  0  0
    9.8025    5.7921   -0.5457 C   0  0  0  0  0
   10.7613    5.9177   -1.7363 C   0  0  0  0  0
   12.1898    5.5548   -1.4400 C   0  0  0  0  0
   13.1284    6.3521   -0.8140 C   0  0  0  0  0
   14.3281    5.6923   -0.8118 N   0  0  0  0  0
   14.2028    4.4769   -1.4413 C   0  0  0  0  0
   15.1691    3.4986   -1.7109 C   0  0  0  0  0
   14.7595    2.3520   -2.3968 C   0  0  0  0  0
   13.4327    2.1842   -2.7793 C   0  0  0  0  0
   12.4806    3.1706   -2.4973 C   0  0  0  0  0
   12.8674    4.3490   -1.8256 C   0  0  0  0  0
   10.1181    6.8340    0.4512 N   0  0  0  0  0
    9.7858    6.9088    1.7663 C   0  0  0  0  0
   10.1322    7.9013    2.4082 O   0  0  0  0  0
    9.0633    5.7677    2.4311 C   0  0  0  0  0
   10.0501    4.9469    3.2441 C   0  0  0  0  0
    9.3685    3.8556    3.9210 N   0  0  0  0  0
    9.7477    2.5643    4.1383 C   0  0  0  0  0
    8.9500    1.8418    4.7454 O   0  0  0  0  0
   11.0089    1.9658    3.4881 C   0  0  0  0  0
   10.7257    1.7306    1.9938 C   0  0  0  0  0
   11.6523    0.7016    1.3886 C   0  0  0  0  0
   11.2910   -0.6543    1.3899 C   0  0  0  0  0
   12.1483   -1.6168    0.8522 C   0  0  0  0  0
   13.3813   -1.2214    0.3254 C   0  0  0  0  0
   13.7535    0.1234    0.3201 C   0  0  0  0  0
   12.8880    1.0827    0.8486 C   0  0  0  0  0
   14.4525   -2.4339   -0.3918 S   0  0  0  0  0
   13.6449   -3.5285   -0.8835 O   0  0  0  0  0
   15.4033   -1.7576   -1.2498 O   0  0  0  0  0
   15.3153   -2.9789    0.8567 O   0  0  0  0  0
   12.2008    2.7837    3.7085 N   0  0  0  0  0
   12.9171    2.8158    4.8548 C   0  0  0  0  0
   13.9432    3.4530    5.0124 O   0  0  0  0  0
   12.3962    2.0744    5.8391 O   0  0  0  0  0
   11.4766    3.4364   -8.0363 H   0  0  0  0  0
   11.5492    4.9010   -7.0354 H   0  0  0  0  0
   10.0850    4.5372   -7.9924 H   0  0  0  0  0
    8.5794    4.9151   -5.9085 H   0  0  0  0  0
   10.0175    5.3102   -4.9433 H   0  0  0  0  0
    9.3232    3.5506   -3.2492 H   0  0  0  0  0
    7.9106    3.2135   -4.2235 H   0  0  0  0  0
    8.4330    6.0856   -3.3646 H   0  0  0  0  0
    4.7763    4.9853   -4.6157 H   0  0  0  0  0
    4.0861    3.1281   -3.6547 H   0  0  0  0  0
    6.5739    2.6637   -1.9478 H   0  0  0  0  0
    6.3266    2.0174   -3.5729 H   0  0  0  0  0
    4.3297   -0.4041   -2.4503 H   0  0  0  0  0
    2.8217    5.1192   -0.8966 H   0  0  0  0  0
    1.0391    4.9397   -2.1795 H   0  0  0  0  0
    2.7011    4.3242   -4.6835 H   0  0  0  0  0
    2.5484    5.9365   -4.0264 H   0  0  0  0  0
    0.3028    7.0804   -4.0083 H   0  0  0  0  0
   -1.8226    7.3209   -5.2389 H   0  0  0  0  0
   -2.5992    5.5219   -6.7592 H   0  0  0  0  0
   -1.2427    3.4643   -7.0400 H   0  0  0  0  0
    0.8774    3.1963   -5.8138 H   0  0  0  0  0
    0.4489    3.1125   -0.8383 H   0  0  0  0  0
    0.5117    1.5161   -1.5107 H   0  0  0  0  0
    6.7576    4.9840   -1.5230 H   0  0  0  0  0
    9.9157    4.8151   -0.0613 H   0  0  0  0  0
   10.7316    6.9419   -2.1326 H   0  0  0  0  0
   10.4378    5.2813   -2.5554 H   0  0  0  0  0
   13.0535    7.3434   -0.3860 H   0  0  0  0  0
   15.1927    6.0559   -0.4353 H   0  0  0  0  0
   16.2052    3.6265   -1.4159 H   0  0  0  0  0
   15.4859    1.5760   -2.6322 H   0  0  0  0  0
   13.1305    1.2824   -3.3074 H   0  0  0  0  0
   11.4560    3.0185   -2.8161 H   0  0  0  0  0
   10.4862    7.7127    0.1063 H   0  0  0  0  0
    8.5425    5.1374    1.7061 H   0  0  0  0  0
    8.2843    6.1925    3.0759 H   0  0  0  0  0
   10.5241    5.5583    4.0200 H   0  0  0  0  0
   10.8391    4.5725    2.5921 H   0  0  0  0  0
    8.5360    4.0916    4.4511 H   0  0  0  0  0
   11.1803    1.0029    3.9875 H   0  0  0  0  0
   10.8070    2.6616    1.4193 H   0  0  0  0  0
    9.6903    1.3928    1.8505 H   0  0  0  0  0
   10.3360   -0.9694    1.8081 H   0  0  0  0  0
   11.8503   -2.6621    0.8487 H   0  0  0  0  0
   14.7069    0.4375   -0.0951 H   0  0  0  0  0
   13.1866    2.1290    0.8239 H   0  0  0  0  0
   16.2600   -2.9481    0.5991 H   0  0  0  0  0
   12.6008    3.3158    2.9498 H   0  0  0  0  0
   13.0179    2.2040    6.5842 H   0  0  0  0  0
  1  2  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 69  1  0  0  0
  3 70  1  0  0  0
  4  5  1  0  0  0
  4 71  1  0  0  0
  4 72  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 74  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 75  1  0  0  0
 10 11  1  0  0  0
 10 76  1  0  0  0
 10 77  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 78  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 79  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 80  1  0  0  0
 18 19  1  0  0  0
 18 81  1  0  0  0
 18 82  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 83  1  0  0  0
 21 22  2  0  0  0
 21 84  1  0  0  0
 22 23  1  0  0  0
 22 85  1  0  0  0
 23 24  2  0  0  0
 23 86  1  0  0  0
 24 87  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 88  1  0  0  0
 27 89  1  0  0  0
 28 29  1  0  0  0
 28 90  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 91  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 32 93  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 94  1  0  0  0
 35 36  1  0  0  0
 35 95  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 96  1  0  0  0
 38 39  2  0  0  0
 38 97  1  0  0  0
 39 40  1  0  0  0
 39 98  1  0  0  0
 40 41  2  0  0  0
 40 99  1  0  0  0
 42 43  1  0  0  0
 42100  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45101  1  0  0  0
 45102  1  0  0  0
 46 47  1  0  0  0
 46103  1  0  0  0
 46104  1  0  0  0
 47 48  1  0  0  0
 47105  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 62  1  0  0  0
 50 51  1  0  0  0
 50106  1  0  0  0
 51 52  1  0  0  0
 51107  1  0  0  0
 51108  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53109  1  0  0  0
 54 55  2  0  0  0
 54110  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  2  0  0  0
 56111  1  0  0  0
 57112  1  0  0  0
 58 61  1  0  0  0
 58 60  2  0  0  0
 58 59  2  0  0  0
 61113  1  0  0  0
 62 63  1  0  0  0
 62114  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65115  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL124719

>  <PubChem CID>
44348835

>  <Formula>
C42H50N8O13S2

>  <Molecular Weight>
939.025000

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

>  <XlogP>
0.6

>  <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)CCNC(=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)CCNC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)O

>  <InChI Std. ID>
InChI=1S/C42H50N8O13S2/c1-64-18-16-30(39(56)49-34(22-36(52)53)41(58)48-31(37(43)54)19-24-7-3-2-4-8-24)47-40(57)33(21-26-23-45-29-10-6-5-9-28(26)29)46-35(51)15-17-44-38(55)32(50-42(59)60)20-25-11-13-27(14-12-25)65(61,62)63/h2-14,23,30-34,45,50H,15-22H2,1H3,(H2,43,54)(H,44,55)(H,46,51)(H,47,57)(H,48,58)(H,49,56)(H,52,53)(H,59,60)(H,61,62,63)/t30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
AGDKSTMQYUMWBX-LJADHVKFSA-N

