
 Octreotide

137141  0  0  0  0  0  0  0  0999 V2000
    0.2782   -8.5551    0.6757 C   0  0  0  0  0
    0.5466   -7.5614   -0.4568 C   0  0  0  0  0
   -0.7032   -6.7096   -0.7925 C   0  0  0  0  0
   -0.4427   -5.6909   -1.9620 C   0  0  0  0  0
   -1.2152   -5.4941   -2.8990 O   0  0  0  0  0
    0.6926   -4.9346   -1.7969 N   0  0  0  0  0
    0.9365   -3.6068   -2.3654 C   0  0  0  0  0
   -0.1504   -2.5623   -2.0514 C   0  0  0  0  0
    0.0470   -1.9483   -0.3255 S   0  0  0  0  0
   -1.3507   -3.0056    0.7436 S   0  0  0  0  0
   -2.5784   -1.7158    1.2013 C   0  0  0  0  0
   -4.0344   -2.1845    1.0985 C   0  0  0  0  0
   -4.4771   -3.1782    2.2067 C   0  0  0  0  0
   -5.3058   -2.9180    3.0784 O   0  0  0  0  0
   -3.9256   -4.4416    2.0925 N   0  0  0  0  0
   -4.6374   -5.5809    2.6897 C   0  0  0  0  0
   -5.7480   -5.9123    1.6484 C   0  0  0  0  0
   -5.9165   -5.2514    0.6167 O   0  0  0  0  0
   -6.5522   -7.0000    1.8940 N   0  0  0  0  0
   -7.2798   -7.6036    0.7677 C   0  0  0  0  0
   -6.1955   -8.3830   -0.0238 C   0  0  0  0  0
   -5.8188   -9.5120    0.2850 O   0  0  0  0  0
   -5.5309   -7.6202   -0.9704 N   0  0  0  0  0
   -4.2451   -8.0357   -1.5379 C   0  0  0  0  0
   -3.1418   -7.1025   -0.9609 C   0  0  0  0  0
   -3.3835   -6.0300   -0.4063 O   0  0  0  0  0
   -1.8509   -7.5638   -1.1001 N   0  0  0  0  0
   -4.3147   -8.0010   -3.0749 C   0  0  0  0  0
   -3.0869   -8.6211   -3.7492 C   0  0  0  0  0
   -3.2213   -8.7474   -5.2662 C   0  0  0  0  0
   -2.0022   -9.4340   -5.8949 C   0  0  0  0  0
   -0.7581   -8.7209   -5.6171 N   0  0  0  0  0
   -8.4174   -8.5026    1.2654 C   0  0  0  0  0
   -9.2224   -9.0808    0.1416 C   0  0  0  0  0
  -10.2450   -8.4599   -0.5495 C   0  0  0  0  0
  -10.6616   -9.3019   -1.5463 N   0  0  0  0  0
   -9.9274  -10.4640   -1.5270 C   0  0  0  0  0
   -9.9689  -11.5772   -2.3749 C   0  0  0  0  0
   -9.0871  -12.6301   -2.1079 C   0  0  0  0  0
   -8.2146  -12.5788   -1.0252 C   0  0  0  0  0
   -8.1908  -11.4610   -0.1877 C   0  0  0  0  0
   -9.0472  -10.3727   -0.4503 C   0  0  0  0  0
   -3.6119   -6.7052    2.9337 C   0  0  0  0  0
   -4.0982   -7.8958    3.7228 C   0  0  0  0  0
   -4.3425   -9.1138    3.0743 C   0  0  0  0  0
   -4.8713  -10.2008    3.7685 C   0  0  0  0  0
   -5.1071  -10.1006    5.1358 C   0  0  0  0  0
   -4.8147   -8.9129    5.8049 C   0  0  0  0  0
   -4.3206   -7.8110    5.1017 C   0  0  0  0  0
   -4.9824   -1.0682    1.0415 N   0  0  0  0  0
   -5.1047   -0.1228    2.0370 C   0  0  0  0  0
   -4.3449   -0.0502    3.0032 O   0  0  0  0  0
   -6.2317    0.8935    1.7652 C   0  0  0  0  0
   -6.7088    1.5270    3.0873 C   0  0  0  0  0
   -7.7292    2.6298    2.9061 C   0  0  0  0  0
   -7.3121    3.9695    2.8942 C   0  0  0  0  0
   -8.2317    4.9989    2.6963 C   0  0  0  0  0
   -9.5799    4.6996    2.5156 C   0  0  0  0  0
  -10.0083    3.3722    2.5316 C   0  0  0  0  0
   -9.0874    2.3391    2.7224 C   0  0  0  0  0
   -5.7057    1.8673    0.7768 N   0  0  0  0  0
    1.3495   -3.4989   -3.8472 C   0  0  0  0  0
    2.2909   -2.7661   -4.1591 O   0  0  0  0  0
    0.5812   -4.1252   -4.7957 N   0  0  0  0  0
    0.7723   -3.9055   -6.2470 C   0  0  0  0  0
    0.2060   -2.5419   -6.7053 C   0  0  0  0  0
   -1.2141   -2.5206   -6.5376 O   0  0  0  0  0
    2.2401   -4.0562   -6.7512 C   0  0  0  0  0
    2.8789   -5.3797   -6.3451 C   0  0  0  0  0
    2.2878   -3.9636   -8.1846 O   0  0  0  0  0
    1.6255   -6.7154   -0.0299 O   0  0  0  0  0
   -0.0097   -8.0294    1.5934 H   0  0  0  0  0
    1.1869   -9.1200    0.9126 H   0  0  0  0  0
   -0.5075   -9.2722    0.4210 H   0  0  0  0  0
    0.8811   -8.1024   -1.3497 H   0  0  0  0  0
   -0.9574   -6.0960    0.0811 H   0  0  0  0  0
    1.2553   -5.1739   -0.9784 H   0  0  0  0  0
    1.8608   -3.3035   -1.8502 H   0  0  0  0  0
   -0.0303   -1.6885   -2.7014 H   0  0  0  0  0
   -1.1639   -2.9411   -2.2148 H   0  0  0  0  0
   -2.4391   -0.8520    0.5412 H   0  0  0  0  0
   -2.3375   -1.3965    2.2199 H   0  0  0  0  0
   -4.1802   -2.6991    0.1392 H   0  0  0  0  0
   -3.5273   -4.6548    1.1754 H   0  0  0  0  0
   -5.1228   -5.2729    3.6220 H   0  0  0  0  0
   -6.3307   -7.6020    2.6778 H   0  0  0  0  0
   -7.6876   -6.8098    0.1289 H   0  0  0  0  0
   -5.6675   -6.6093   -0.8936 H   0  0  0  0  0
   -4.0214   -9.0554   -1.2030 H   0  0  0  0  0
   -1.6842   -8.3793   -1.6734 H   0  0  0  0  0
   -4.4387   -6.9673   -3.4207 H   0  0  0  0  0
   -5.2086   -8.5506   -3.3983 H   0  0  0  0  0
   -2.2192   -7.9873   -3.5565 H   0  0  0  0  0
   -2.8881   -9.6092   -3.3167 H   0  0  0  0  0
   -4.1170   -9.3307   -5.5094 H   0  0  0  0  0
   -3.3552   -7.7520   -5.7070 H   0  0  0  0  0
   -2.1437   -9.5026   -6.9785 H   0  0  0  0  0
   -1.9136  -10.4557   -5.5092 H   0  0  0  0  0
    0.0061   -9.1628   -6.1266 H   0  0  0  0  0
   -0.8271   -7.7673   -5.9739 H   0  0  0  0  0
   -9.0844   -7.9135    1.9100 H   0  0  0  0  0
   -8.0258   -9.3067    1.9000 H   0  0  0  0  0
  -10.6996   -7.4851   -0.4291 H   0  0  0  0  0
  -11.3891   -9.0967   -2.2165 H   0  0  0  0  0
  -10.6490  -11.6238   -3.2186 H   0  0  0  0  0
   -9.0816  -13.5023   -2.7569 H   0  0  0  0  0
   -7.5350  -13.4038   -0.8305 H   0  0  0  0  0
   -7.4933  -11.4248    0.6445 H   0  0  0  0  0
   -2.7478   -6.2906    3.4726 H   0  0  0  0  0
   -3.2037   -7.0546    1.9783 H   0  0  0  0  0
   -4.1452   -9.2197    2.0102 H   0  0  0  0  0
   -5.0967  -11.1225    3.2365 H   0  0  0  0  0
   -5.5086  -10.9505    5.6813 H   0  0  0  0  0
   -4.9746   -8.8444    6.8781 H   0  0  0  0  0
   -4.1023   -6.8916    5.6423 H   0  0  0  0  0
   -5.4978   -0.9102    0.1840 H   0  0  0  0  0
   -7.0731    0.3646    1.2994 H   0  0  0  0  0
   -7.1473    0.7448    3.7227 H   0  0  0  0  0
   -5.8593    1.9180    3.6622 H   0  0  0  0  0
   -6.2625    4.2168    3.0378 H   0  0  0  0  0
   -7.8961    6.0326    2.6876 H   0  0  0  0  0
  -10.2983    5.5013    2.3662 H   0  0  0  0  0
  -11.0620    3.1419    2.3958 H   0  0  0  0  0
   -9.4384    1.3093    2.7318 H   0  0  0  0  0
   -6.4208    2.5801    0.6224 H   0  0  0  0  0
   -4.9272    2.3620    1.2179 H   0  0  0  0  0
   -0.3124   -4.5122   -4.4872 H   0  0  0  0  0
    0.1648   -4.6835   -6.7277 H   0  0  0  0  0
    0.4053   -2.3709   -7.7689 H   0  0  0  0  0
    0.6324   -1.7107   -6.1352 H   0  0  0  0  0
   -1.5292   -1.7142   -6.9835 H   0  0  0  0  0
    2.8610   -3.2334   -6.3846 H   0  0  0  0  0
    3.9121   -5.4224   -6.7070 H   0  0  0  0  0
    2.8926   -5.5175   -5.2611 H   0  0  0  0  0
    2.3513   -6.2242   -6.8012 H   0  0  0  0  0
    1.9955   -4.8133   -8.5549 H   0  0  0  0  0
    2.3655   -7.2946    0.2333 H   0  0  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2 71  1  0  0  0
  2  3  1  0  0  0
  2 75  1  0  0  0
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  3 76  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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  8  9  1  0  0  0
  8 79  1  0  0  0
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 70136  1  0  0  0
 71137  1  0  0  0
M  END

>  <Chemical Name>
Octreotide

>  <PubChem CID>
44311916

>  <Formula>
C49H66N10O10S2

>  <Molecular Weight>
1019.247000

>  <IUPAC Name>
(4R,7R,10R,13R,16R)-10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-[(2S)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
CC([C@@H]1C(=O)N[C@@H](CSSCC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)N[C@@H](CO)C(C)O)O

>  <InChI Std. ID>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37-,38-,39+,40?,41+,42-/m1/s1

>  <InChI Key>
DEQANNDTNATYII-LIXSYSMXSA-N

