
 Senktide

114115  0  0  0  0  0  0  0  0999 V2000
    5.1055    5.5632   -8.2013 C   0  0  0  0  0
    4.9699    5.5030   -6.6761 C   0  0  0  0  0
    3.4895    5.4270   -6.3018 C   0  0  0  0  0
    5.7784    4.3025   -6.1318 C   0  0  0  0  0
    5.9420    4.2755   -4.6015 C   0  0  0  0  0
    4.8613    3.4426   -3.8668 C   0  0  0  0  0
    3.9382    4.0359   -3.2911 O   0  0  0  0  0
    4.7682    2.0912   -3.8313 N   0  0  0  0  0
    5.5401    0.9488   -4.3419 C   0  0  0  0  0
    5.7700    0.9497   -5.8516 C   0  0  0  0  0
    6.1529   -0.4388   -6.3700 C   0  0  0  0  0
    6.2412   -0.4004   -8.1891 S   0  0  0  0  0
    6.6223   -2.1444   -8.4829 C   0  0  0  0  0
    6.8234    0.7858   -3.5210 C   0  0  0  0  0
    7.9297    1.1122   -3.9350 O   0  0  0  0  0
    6.6621    0.3341   -2.2448 N   0  0  0  0  0
    7.3089    3.9314   -4.1953 N   0  0  0  0  0
    8.3259    4.7948   -3.8926 C   0  0  0  0  0
    9.2598    4.4138   -3.1837 O   0  0  0  0  0
    8.2560    6.2439   -4.3716 C   0  0  0  0  0
    7.8713    7.1362   -3.2975 N   0  0  0  0  0
    8.5294    7.6662   -2.2401 C   0  0  0  0  0
    7.8026    8.3530   -1.5064 O   0  0  0  0  0
   10.0132    7.3608   -1.8364 C   0  0  0  0  0
   11.0269    7.3230   -2.9990 C   0  0  0  0  0
   12.4698    7.1165   -2.5871 C   0  0  0  0  0
   12.8581    5.9543   -1.9051 C   0  0  0  0  0
   14.1868    5.7690   -1.5213 C   0  0  0  0  0
   15.1462    6.7271   -1.8414 C   0  0  0  0  0
   14.7793    7.8686   -2.5502 C   0  0  0  0  0
   13.4483    8.0624   -2.9228 C   0  0  0  0  0
   10.3938    8.3499   -0.7683 N   0  0  0  0  0
   10.5790    9.7350   -1.2037 C   0  0  0  0  0
    9.9806    8.2357    0.5665 C   0  0  0  0  0
    9.6858    9.2477    1.2204 O   0  0  0  0  0
   10.0674    6.8955    1.3432 C   0  0  0  0  0
    9.1935    5.7447    0.8307 C   0  0  0  0  0
    8.7138    4.8475    1.9511 C   0  0  0  0  0
    7.4303    5.0108    2.4899 C   0  0  0  0  0
    7.0006    4.2049    3.5449 C   0  0  0  0  0
    7.8498    3.2347    4.0723 C   0  0  0  0  0
    9.1270    3.0650    3.5424 C   0  0  0  0  0
    9.5585    3.8660    2.4857 C   0  0  0  0  0
   11.4860    6.5291    1.4604 N   0  0  0  0  0
   12.3996    6.8123    2.4320 C   0  0  0  0  0
   13.5817    6.5517    2.1814 O   0  0  0  0  0
   12.0176    7.3762    3.8193 C   0  0  0  0  0
   11.3547    8.7447    3.7512 C   0  0  0  0  0
   11.8522    9.6149    4.8642 C   0  0  0  0  0
   11.3611    9.7205    5.9751 O   0  0  0  0  0
   12.9792   10.2776    4.5462 O   0  0  0  0  0
   11.2332    6.3913    4.5724 N   0  0  0  0  0
   11.6866    5.4557    5.4565 C   0  0  0  0  0
   10.9169    4.5808    5.8526 O   0  0  0  0  0
   13.0945    5.5404    5.9936 C   0  0  0  0  0
   13.1713    6.5527    7.1212 C   0  0  0  0  0
   14.5725    6.6345    7.6387 C   0  0  0  0  0
   15.0856    5.9003    8.4646 O   0  0  0  0  0
   15.2883    7.6108    7.0474 O   0  0  0  0  0
    6.1546    5.6795   -8.4938 H   0  0  0  0  0
    4.5519    6.4155   -8.6095 H   0  0  0  0  0
    4.7206    4.6518   -8.6715 H   0  0  0  0  0
    5.3823    6.4341   -6.2698 H   0  0  0  0  0
    3.0561    4.4605   -6.5819 H   0  0  0  0  0
    2.9169    6.2108   -6.8092 H   0  0  0  0  0
    3.3458    5.5715   -5.2285 H   0  0  0  0  0
    6.7720    4.3214   -6.5987 H   0  0  0  0  0
    5.2841    3.3981   -6.4874 H   0  0  0  0  0
    5.7863    5.2954   -4.2273 H   0  0  0  0  0
    3.9400    1.8372   -3.3034 H   0  0  0  0  0
    4.9119    0.0784   -4.1057 H   0  0  0  0  0
    6.5621    1.6575   -6.1175 H   0  0  0  0  0
    4.8425    1.2684   -6.3441 H   0  0  0  0  0
    5.3986   -1.1752   -6.0741 H   0  0  0  0  0
    7.1235   -0.7482   -5.9707 H   0  0  0  0  0
    5.8140   -2.7785   -8.1089 H   0  0  0  0  0
    7.5612   -2.4164   -7.9944 H   0  0  0  0  0
    6.7268   -2.3136   -9.5578 H   0  0  0  0  0
    5.7631    0.3398   -1.7816 H   0  0  0  0  0
    7.4864    0.3305   -1.6539 H   0  0  0  0  0
    7.5183    2.9843   -3.8897 H   0  0  0  0  0
    7.5209    6.3589   -5.1701 H   0  0  0  0  0
    9.2093    6.5419   -4.8052 H   0  0  0  0  0
    6.8997    7.4283   -3.2858 H   0  0  0  0  0
    9.9995    6.3718   -1.3922 H   0  0  0  0  0
   10.9255    8.2178   -3.6247 H   0  0  0  0  0
   10.8120    6.4805   -3.6581 H   0  0  0  0  0
   12.1314    5.1778   -1.6737 H   0  0  0  0  0
   14.4772    4.8760   -0.9732 H   0  0  0  0  0
   16.1806    6.5809   -1.5415 H   0  0  0  0  0
   15.5306    8.6093   -2.8107 H   0  0  0  0  0
   13.1849    8.9594   -3.4778 H   0  0  0  0  0
   11.2039    9.7888   -2.0952 H   0  0  0  0  0
   11.0827   10.3112   -0.4198 H   0  0  0  0  0
    9.6093   10.1969   -1.4062 H   0  0  0  0  0
    9.7110    7.1422    2.3478 H   0  0  0  0  0
    9.7398    5.1048    0.1281 H   0  0  0  0  0
    8.3179    6.1335    0.2983 H   0  0  0  0  0
    6.7570    5.7702    2.0972 H   0  0  0  0  0
    6.0072    4.3408    3.9641 H   0  0  0  0  0
    7.5259    2.6203    4.9083 H   0  0  0  0  0
    9.7981    2.3259    3.9734 H   0  0  0  0  0
   10.5654    3.7277    2.0970 H   0  0  0  0  0
   11.9520    6.2653    0.5995 H   0  0  0  0  0
   12.9762    7.4988    4.3346 H   0  0  0  0  0
   10.2640    8.6968    3.8333 H   0  0  0  0  0
   11.5949    9.2607    2.8156 H   0  0  0  0  0
   13.1964   10.7910    5.3529 H   0  0  0  0  0
   10.2911    6.1803    4.2574 H   0  0  0  0  0
   13.8038    5.7614    5.1900 H   0  0  0  0  0
   13.3749    4.5448    6.3603 H   0  0  0  0  0
   12.5130    6.2746    7.9525 H   0  0  0  0  0
   12.8466    7.5485    6.8034 H   0  0  0  0  0
   16.1778    7.5267    7.4519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  3 64  1  0  0  0
  3 65  1  0  0  0
  3 66  1  0  0  0
  4  5  1  0  0  0
  4 67  1  0  0  0
  4 68  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 69  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 70  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 10 73  1  0  0  0
 11 12  1  0  0  0
 11 74  1  0  0  0
 11 75  1  0  0  0
 12 13  1  0  0  0
 13 76  1  0  0  0
 13 77  1  0  0  0
 13 78  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 79  1  0  0  0
 16 80  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 25 26  1  0  0  0
 25 86  1  0  0  0
 25 87  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 88  1  0  0  0
 28 29  2  0  0  0
 28 89  1  0  0  0
 29 30  1  0  0  0
 29 90  1  0  0  0
 30 31  2  0  0  0
 30 91  1  0  0  0
 31 92  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 93  1  0  0  0
 33 94  1  0  0  0
 33 95  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36 96  1  0  0  0
 37 38  1  0  0  0
 37 97  1  0  0  0
 37 98  1  0  0  0
 38 39  2  0  0  0
 38 43  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
 41 42  1  0  0  0
 41101  1  0  0  0
 42 43  2  0  0  0
 42102  1  0  0  0
 43103  1  0  0  0
 44 45  1  0  0  0
 44104  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 52  1  0  0  0
 47 48  1  0  0  0
 47105  1  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 48107  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51108  1  0  0  0
 52 53  1  0  0  0
 52109  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55110  1  0  0  0
 55111  1  0  0  0
 56 57  1  0  0  0
 56112  1  0  0  0
 56113  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59114  1  0  0  0
M  END

>  <Chemical Name>
Senktide

>  <PubChem CID>
108147

>  <Formula>
C40H55N7O11S

>  <Molecular Weight>
841.978000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
HMHYXLVEFVGOPM-QKUYTOGTSA-N

