
 Deltorphin I

107108  0  0  0  0  0  0  0  0999 V2000
    3.1338   -0.5094    3.5147 C   0  0  0  0  0
    4.2490    0.0017    2.6005 C   0  0  0  0  0
    5.3724    0.5604    3.4856 C   0  0  0  0  0
    4.8021   -1.1038    1.6684 C   0  0  0  0  0
    3.7305   -1.9435    0.9119 C   0  0  0  0  0
    2.6193   -1.5319    0.5918 O   0  0  0  0  0
    4.1235   -3.2415    0.6447 N   0  0  0  0  0
    3.2965   -4.2234   -0.0966 C   0  0  0  0  0
    4.2286   -5.3420   -0.6675 C   0  0  0  0  0
    3.5134   -6.5352   -1.3160 C   0  0  0  0  0
    5.1958   -4.7619   -1.7139 C   0  0  0  0  0
    2.1280   -4.7825    0.7910 C   0  0  0  0  0
    1.6611   -5.9143    0.6632 O   0  0  0  0  0
    1.5043   -3.8832    1.6301 N   0  0  0  0  0
    0.2876   -4.2471    2.3291 C   0  0  0  0  0
    0.0862   -3.4248    3.6002 C   0  0  0  0  0
    0.4492   -2.2626    3.7407 O   0  0  0  0  0
   -0.5975   -4.0574    4.6014 N   0  0  0  0  0
    5.8076   -0.5966    0.7247 N   0  0  0  0  0
    5.5004    0.3237   -0.2540 C   0  0  0  0  0
    4.3648    0.7209   -0.5064 O   0  0  0  0  0
    6.7149    0.8971   -1.0055 C   0  0  0  0  0
    6.3586    0.9917   -2.4843 C   0  0  0  0  0
    6.0872   -0.3915   -3.0076 C   0  0  0  0  0
    6.9608   -1.2335   -3.1521 O   0  0  0  0  0
    4.7879   -0.6526   -3.2503 O   0  0  0  0  0
    6.9852    2.2271   -0.4490 N   0  0  0  0  0
    7.7892    2.3931    0.6602 C   0  0  0  0  0
    8.3353    1.4404    1.2191 O   0  0  0  0  0
    7.8548    3.8420    1.2107 C   0  0  0  0  0
    6.6866    3.9756    2.2105 C   0  0  0  0  0
    6.3692    5.3533    2.7473 C   0  0  0  0  0
    7.2638    6.0396    3.5801 C   0  0  0  0  0
    6.9022    7.2539    4.1702 C   0  0  0  0  0
    5.6411    7.7969    3.9401 C   0  0  0  0  0
    4.7430    7.1311    3.1105 C   0  0  0  0  0
    5.1045    5.9186    2.5174 C   0  0  0  0  0
    9.1664    4.0458    1.8345 N   0  0  0  0  0
   10.2966    4.2278    1.0613 C   0  0  0  0  0
   10.2454    4.3103   -0.1665 O   0  0  0  0  0
   11.6298    4.3759    1.8372 C   0  0  0  0  0
   11.9207    3.1587    2.7126 C   0  0  0  0  0
   12.7081    4.5794    0.8676 N   0  0  0  0  0
   13.9659    5.0361    1.2242 C   0  0  0  0  0
   14.2539    5.3360    2.3786 O   0  0  0  0  0
   14.9685    5.0894    0.0387 C   0  0  0  0  0
   16.3575    5.5546    0.5276 C   0  0  0  0  0
   17.3917    5.7216   -0.5669 C   0  0  0  0  0
   18.2171    4.6463   -0.9344 C   0  0  0  0  0
   19.1714    4.7879   -1.9453 C   0  0  0  0  0
   19.3034    6.0114   -2.5917 C   0  0  0  0  0
   18.4986    7.0897   -2.2426 C   0  0  0  0  0
   17.5417    6.9455   -1.2337 C   0  0  0  0  0
   20.2197    6.1937   -3.5852 O   0  0  0  0  0
   15.0295    3.7461   -0.5922 N   0  0  0  0  0
    2.2330   -0.7262    2.9383 H   0  0  0  0  0
    2.8582    0.2455    4.2595 H   0  0  0  0  0
    3.4349   -1.4173    4.0482 H   0  0  0  0  0
    3.8409    0.8281    2.0078 H   0  0  0  0  0
    5.7964   -0.2208    4.1269 H   0  0  0  0  0
    4.9976    1.3597    4.1346 H   0  0  0  0  0
    6.1831    0.9779    2.8854 H   0  0  0  0  0
    5.3477   -1.8191    2.3010 H   0  0  0  0  0
    5.0963   -3.4748    0.7973 H   0  0  0  0  0
    2.8147   -3.6892   -0.9264 H   0  0  0  0  0
    4.8357   -5.7393    0.1579 H   0  0  0  0  0
    2.7016   -6.2087   -1.9742 H   0  0  0  0  0
    3.1074   -7.2173   -0.5629 H   0  0  0  0  0
    4.2079   -7.1395   -1.9093 H   0  0  0  0  0
    4.6492   -4.3900   -2.5885 H   0  0  0  0  0
    5.8954   -5.5315   -2.0592 H   0  0  0  0  0
    5.7943   -3.9412   -1.3108 H   0  0  0  0  0
    1.6624   -2.8889    1.4637 H   0  0  0  0  0
    0.3069   -5.3127    2.5797 H   0  0  0  0  0
   -0.5544   -4.0594    1.6564 H   0  0  0  0  0
   -0.7689   -5.0535    4.5981 H   0  0  0  0  0
   -0.7060   -3.5527    5.4716 H   0  0  0  0  0
    6.7727   -0.5919    1.0458 H   0  0  0  0  0
    7.5869    0.2500   -0.8546 H   0  0  0  0  0
    7.1846    1.4204   -3.0639 H   0  0  0  0  0
    5.4957    1.6435   -2.6638 H   0  0  0  0  0
    4.1591    0.0413   -2.9550 H   0  0  0  0  0
    6.3680    2.9858   -0.7171 H   0  0  0  0  0
    7.7487    4.5502    0.3807 H   0  0  0  0  0
    6.8659    3.3241    3.0769 H   0  0  0  0  0
    5.7786    3.5767    1.7384 H   0  0  0  0  0
    8.2416    5.6278    3.8103 H   0  0  0  0  0
    7.6000    7.7678    4.8273 H   0  0  0  0  0
    5.3541    8.7310    4.4158 H   0  0  0  0  0
    3.7527    7.5460    2.9406 H   0  0  0  0  0
    4.3703    5.4060    1.8986 H   0  0  0  0  0
    9.2829    3.6852    2.7726 H   0  0  0  0  0
   11.5599    5.2785    2.4570 H   0  0  0  0  0
   12.0492    2.2590    2.1018 H   0  0  0  0  0
   11.1160    2.9636    3.4275 H   0  0  0  0  0
   12.8389    3.2981    3.2917 H   0  0  0  0  0
   12.4452    4.5476   -0.1140 H   0  0  0  0  0
   14.5797    5.8054   -0.6965 H   0  0  0  0  0
   16.7478    4.8560    1.2816 H   0  0  0  0  0
   16.2580    6.5119    1.0570 H   0  0  0  0  0
   18.1121    3.6847   -0.4368 H   0  0  0  0  0
   19.7917    3.9387   -2.2117 H   0  0  0  0  0
   18.6147    8.0395   -2.7558 H   0  0  0  0  0
   16.9199    7.7973   -0.9708 H   0  0  0  0  0
   20.6833    5.3533   -3.7314 H   0  0  0  0  0
   14.0928    3.4430   -0.8470 H   0  0  0  0  0
   15.3632    3.0772    0.1011 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  3 60  1  0  0  0
  3 61  1  0  0  0
  3 62  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 63  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 64  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 65  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 66  1  0  0  0
 10 67  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 11 70  1  0  0  0
 11 71  1  0  0  0
 11 72  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 73  1  0  0  0
 15 16  1  0  0  0
 15 74  1  0  0  0
 15 75  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 76  1  0  0  0
 18 77  1  0  0  0
 19 20  1  0  0  0
 19 78  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 79  1  0  0  0
 23 24  1  0  0  0
 23 80  1  0  0  0
 23 81  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 82  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 38  1  0  0  0
 30 31  1  0  0  0
 30 84  1  0  0  0
 31 32  1  0  0  0
 31 85  1  0  0  0
 31 86  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 87  1  0  0  0
 34 35  2  0  0  0
 34 88  1  0  0  0
 35 36  1  0  0  0
 35 89  1  0  0  0
 36 37  2  0  0  0
 36 90  1  0  0  0
 37 91  1  0  0  0
 38 39  1  0  0  0
 38 92  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 41 93  1  0  0  0
 42 94  1  0  0  0
 42 95  1  0  0  0
 42 96  1  0  0  0
 43 44  1  0  0  0
 43 97  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 55  1  0  0  0
 46 47  1  0  0  0
 46 98  1  0  0  0
 47 48  1  0  0  0
 47 99  1  0  0  0
 47100  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49101  1  0  0  0
 50 51  2  0  0  0
 50102  1  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  2  0  0  0
 52103  1  0  0  0
 53104  1  0  0  0
 54105  1  0  0  0
 55106  1  0  0  0
 55107  1  0  0  0
M  END

>  <Chemical Name>
Deltorphin I

>  <PubChem CID>
10055958

>  <Formula>
C37H52N8O10

>  <Molecular Weight>
768.869000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1

>  <InChI Key>
CJAORFIPPWIGPG-QXYJMILXSA-N

