
 CHEMBL147058

124127  0  0  0  0  0  0  0  0999 V2000
   -0.7827   -0.2120   -1.9382 C   0  0  0  0  0
    0.6791   -0.2466   -1.5152 C   0  0  0  0  0
    1.2953    1.1560   -1.3020 C   0  0  0  0  0
    0.5902    1.9102   -0.1746 C   0  0  0  0  0
    2.8337    1.0466   -1.1743 C   0  0  0  0  0
    3.7002    2.3353   -1.1014 C   0  0  0  0  0
    4.8428    2.2817   -0.6427 O   0  0  0  0  0
    3.2153    3.4557   -1.7358 N   0  0  0  0  0
    3.8892    4.7635   -1.6596 C   0  0  0  0  0
    3.5088    5.5531   -0.3718 C   0  0  0  0  0
    4.0947    4.9812    0.9231 C   0  0  0  0  0
    3.8428    7.0557   -0.5402 C   0  0  0  0  0
    3.1708    7.9535    0.4905 C   0  0  0  0  0
    5.4010    4.7185   -2.0138 C   0  0  0  0  0
    6.2663    5.2613   -1.3209 O   0  0  0  0  0
    5.8504    4.1584   -3.1805 N   0  0  0  0  0
    5.2473    4.1820   -4.5227 C   0  0  0  0  0
    3.8985    3.4835   -4.6975 C   0  0  0  0  0
    3.5577    3.2275   -6.1360 C   0  0  0  0  0
    2.8272    4.0614   -6.9605 C   0  0  0  0  0
    2.7438    3.4788   -8.1961 N   0  0  0  0  0
    3.4013    2.2714   -8.1970 C   0  0  0  0  0
    3.5716    1.3406   -9.2285 C   0  0  0  0  0
    4.2968    0.1811   -8.9412 C   0  0  0  0  0
    4.8304   -0.0353   -7.6732 C   0  0  0  0  0
    4.6525    0.9071   -6.6534 C   0  0  0  0  0
    3.9227    2.0846   -6.9166 C   0  0  0  0  0
    5.1766    5.6325   -4.9983 C   0  0  0  0  0
    4.4779    6.5162   -4.5238 O   0  0  0  0  0
    6.0571    5.9134   -5.9802 O   0  0  0  0  0
    3.3517    0.0994   -0.1800 N   0  0  0  0  0
    3.3127    0.3545    1.1785 C   0  0  0  0  0
    2.6459    1.2472    1.6917 O   0  0  0  0  0
    4.3380   -0.4415    2.0127 C   0  0  0  0  0
    4.3524   -1.9319    1.7062 C   0  0  0  0  0
    2.9881   -2.5209    1.9064 C   0  0  0  0  0
    2.3233   -3.0896    1.0563 O   0  0  0  0  0
    2.5375   -2.3862    3.1656 O   0  0  0  0  0
    5.6376    0.1915    1.7455 N   0  0  0  0  0
    6.2846    1.1316    2.4947 C   0  0  0  0  0
    7.0132    1.9276    1.8975 O   0  0  0  0  0
    6.1539    1.2175    4.0258 C   0  0  0  0  0
    4.8364    1.8966    4.4291 C   0  0  0  0  0
    4.9494    2.6306    5.7454 C   0  0  0  0  0
    5.2776    3.9938    5.7637 C   0  0  0  0  0
    5.3838    4.6766    6.9754 C   0  0  0  0  0
    5.1718    3.9984    8.1687 C   0  0  0  0  0
    4.8551    2.6439    8.1725 C   0  0  0  0  0
    4.7452    1.9600    6.9598 C   0  0  0  0  0
    5.2808    4.7051    9.3299 O   0  0  0  0  0
    6.3233   -0.1189    4.6086 N   0  0  0  0  0
    7.4794   -0.8040    4.8417 C   0  0  0  0  0
    7.3889   -2.0371    4.8621 O   0  0  0  0  0
    8.8622   -0.1243    4.9774 C   0  0  0  0  0
    9.4654    0.1722    3.5954 C   0  0  0  0  0
   10.9493    0.4626    3.6510 C   0  0  0  0  0
   11.8822   -0.5832    3.6534 C   0  0  0  0  0
   13.2498   -0.3094    3.7227 C   0  0  0  0  0
   13.6969    1.0088    3.7942 C   0  0  0  0  0
   12.7777    2.0554    3.7919 C   0  0  0  0  0
   11.4107    1.7849    3.7189 C   0  0  0  0  0
    8.8147    1.0592    5.8385 N   0  0  0  0  0
    8.8566    1.0949    7.2001 C   0  0  0  0  0
    8.8684    2.1771    7.7822 O   0  0  0  0  0
    8.8899   -0.2086    7.9482 C   0  0  0  0  0
   -1.1316   -1.2259   -2.1599 H   0  0  0  0  0
   -0.9161    0.3952   -2.8391 H   0  0  0  0  0
   -1.4208    0.1924   -1.1474 H   0  0  0  0  0
    1.2426   -0.7748   -2.2947 H   0  0  0  0  0
    0.7694   -0.8439   -0.5999 H   0  0  0  0  0
    1.1017    1.7290   -2.2195 H   0  0  0  0  0
    0.4307    1.2750    0.7015 H   0  0  0  0  0
   -0.3989    2.2476   -0.5041 H   0  0  0  0  0
    1.1429    2.8034    0.1300 H   0  0  0  0  0
    3.1614    0.6023   -2.1275 H   0  0  0  0  0
    2.2237    3.4962   -1.9234 H   0  0  0  0  0
    3.4287    5.3252   -2.4806 H   0  0  0  0  0
    2.4156    5.4806   -0.2749 H   0  0  0  0  0
    5.1874    5.0075    0.9306 H   0  0  0  0  0
    3.7742    3.9489    1.0837 H   0  0  0  0  0
    3.7473    5.5451    1.7945 H   0  0  0  0  0
    3.5165    7.3910   -1.5326 H   0  0  0  0  0
    4.9245    7.2202   -0.4919 H   0  0  0  0  0
    2.0869    7.8023    0.4974 H   0  0  0  0  0
    3.3623    9.0046    0.2497 H   0  0  0  0  0
    3.5556    7.7720    1.4976 H   0  0  0  0  0
    6.8616    4.2419   -3.1906 H   0  0  0  0  0
    5.9847    3.6644   -5.1510 H   0  0  0  0  0
    3.0849    4.0789   -4.2710 H   0  0  0  0  0
    3.9086    2.5231   -4.1688 H   0  0  0  0  0
    2.3626    5.0216   -6.7747 H   0  0  0  0  0
    2.2688    3.8723   -8.9968 H   0  0  0  0  0
    3.1587    1.5067  -10.2182 H   0  0  0  0  0
    4.4469   -0.5621   -9.7212 H   0  0  0  0  0
    5.3925   -0.9442   -7.4727 H   0  0  0  0  0
    5.0769    0.7257   -5.6706 H   0  0  0  0  0
    5.9574    6.8769   -6.1302 H   0  0  0  0  0
    4.1506   -0.4255   -0.5099 H   0  0  0  0  0
    4.0610   -0.3020    3.0569 H   0  0  0  0  0
    5.0579   -2.4603    2.3581 H   0  0  0  0  0
    4.6707   -2.1383    0.6784 H   0  0  0  0  0
    1.6575   -2.8236    3.1656 H   0  0  0  0  0
    5.8258    0.4100    0.7678 H   0  0  0  0  0
    6.9910    1.8403    4.3466 H   0  0  0  0  0
    4.0155    1.1766    4.5171 H   0  0  0  0  0
    4.5227    2.6118    3.6573 H   0  0  0  0  0
    5.4502    4.5355    4.8359 H   0  0  0  0  0
    5.6378    5.7324    6.9890 H   0  0  0  0  0
    4.6885    2.1095    9.1020 H   0  0  0  0  0
    4.4966    0.9015    6.9698 H   0  0  0  0  0
    5.2609    4.0771   10.0699 H   0  0  0  0  0
    5.5425   -0.7555    4.5258 H   0  0  0  0  0
    9.4982   -0.8604    5.4841 H   0  0  0  0  0
    8.9703    1.0283    3.1308 H   0  0  0  0  0
    9.2979   -0.6742    2.9162 H   0  0  0  0  0
   11.5519   -1.6179    3.5977 H   0  0  0  0  0
   13.9681   -1.1249    3.7212 H   0  0  0  0  0
   14.7611    1.2215    3.8504 H   0  0  0  0  0
   13.1237    3.0845    3.8470 H   0  0  0  0  0
   10.7094    2.6168    3.7129 H   0  0  0  0  0
    8.8181    1.9804    5.4168 H   0  0  0  0  0
    9.8056   -0.7563    7.7116 H   0  0  0  0  0
    8.0109   -0.8093    7.7034 H   0  0  0  0  0
    8.8806   -0.0075    9.0235 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
  2 69  1  0  0  0
  2 70  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 71  1  0  0  0
  4 72  1  0  0  0
  4 73  1  0  0  0
  4 74  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 75  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 76  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 77  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 78  1  0  0  0
 11 79  1  0  0  0
 11 80  1  0  0  0
 11 81  1  0  0  0
 12 13  1  0  0  0
 12 82  1  0  0  0
 12 83  1  0  0  0
 13 84  1  0  0  0
 13 85  1  0  0  0
 13 86  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 87  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 88  1  0  0  0
 18 19  1  0  0  0
 18 89  1  0  0  0
 18 90  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 91  1  0  0  0
 21 22  1  0  0  0
 21 92  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 93  1  0  0  0
 24 25  2  0  0  0
 24 94  1  0  0  0
 25 26  1  0  0  0
 25 95  1  0  0  0
 26 27  2  0  0  0
 26 96  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 97  1  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 36  1  0  0  0
 35100  1  0  0  0
 35101  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38102  1  0  0  0
 39 40  1  0  0  0
 39103  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 51  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 43 44  1  0  0  0
 43105  1  0  0  0
 43106  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45107  1  0  0  0
 46 47  2  0  0  0
 46108  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48109  1  0  0  0
 49110  1  0  0  0
 50111  1  0  0  0
 51 52  1  0  0  0
 51112  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 62  1  0  0  0
 54 55  1  0  0  0
 54113  1  0  0  0
 55 56  1  0  0  0
 55114  1  0  0  0
 55115  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57116  1  0  0  0
 58 59  2  0  0  0
 58117  1  0  0  0
 59 60  1  0  0  0
 59118  1  0  0  0
 60 61  2  0  0  0
 60119  1  0  0  0
 61120  1  0  0  0
 62 63  1  0  0  0
 62121  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65122  1  0  0  0
 65123  1  0  0  0
 65124  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL147058

>  <PubChem CID>
44366015

>  <Formula>
C47H59N7O11

>  <Molecular Weight>
898.027000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C47H59N7O11/c1-6-26(3)40(45(62)52-38(47(64)65)23-31-25-48-34-16-12-11-15-33(31)34)54-46(63)41(27(4)7-2)53-44(61)37(24-39(57)58)51-43(60)36(22-30-17-19-32(56)20-18-30)50-42(59)35(49-28(5)55)21-29-13-9-8-10-14-29/h8-20,25-27,35-38,40-41,48,56H,6-7,21-24H2,1-5H3,(H,49,55)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,54,63)(H,57,58)(H,64,65)/t26-,27-,35-,36+,37+,38+,40+,41+/m1/s1

>  <InChI Key>
PABZTZMAQFCTCS-JACGHDLRSA-N

