
 Leu-enkephalin

 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5614   -0.3744    3.0071 C   0  0  0  0  0
    6.6283    0.4020    2.2275 C   0  0  0  0  0
    7.8506   -0.4933    2.0255 C   0  0  0  0  0
    6.0323    0.9219    0.8986 C   0  0  0  0  0
    6.8614    2.0204    0.2182 C   0  0  0  0  0
    8.2004    1.5617   -0.4358 C   0  0  0  0  0
    9.1650    2.3481   -0.1988 O   0  0  0  0  0
    8.1301    0.5333   -1.1637 O   0  0  0  0  0
    6.0174    2.7144   -0.7947 N   0  0  0  0  0
    6.0230    4.0528   -1.0694 C   0  0  0  0  0
    5.8046    4.4448   -2.2201 O   0  0  0  0  0
    6.2438    5.0787    0.0586 C   0  0  0  0  0
    5.3255    4.7833    1.2622 C   0  0  0  0  0
    5.4364    5.7586    2.4106 C   0  0  0  0  0
    4.4630    6.7432    2.6176 C   0  0  0  0  0
    4.5340    7.5768    3.7355 C   0  0  0  0  0
    5.5797    7.4399    4.6478 C   0  0  0  0  0
    6.5601    6.4730    4.4425 C   0  0  0  0  0
    6.4884    5.6361    3.3304 C   0  0  0  0  0
    7.6663    5.2723    0.3848 N   0  0  0  0  0
    8.4693    6.3168    0.0248 C   0  0  0  0  0
    9.5412    6.5286    0.6108 O   0  0  0  0  0
    7.9447    7.3400   -0.9868 C   0  0  0  0  0
    7.2919    8.4235   -0.2636 N   0  0  0  0  0
    7.9010    9.4950    0.3166 C   0  0  0  0  0
    7.2857   10.1944    1.1195 O   0  0  0  0  0
    9.3683    9.7613   -0.0228 C   0  0  0  0  0
    9.8485   10.9880    0.5959 N   0  0  0  0  0
   10.2916   11.2267    1.8560 C   0  0  0  0  0
   10.4706   12.4045    2.1829 O   0  0  0  0  0
   10.6727   10.1090    2.8383 C   0  0  0  0  0
    9.4970    9.3181    3.4216 C   0  0  0  0  0
    9.9086    8.6915    4.7382 C   0  0  0  0  0
    9.8918    9.4655    5.9094 C   0  0  0  0  0
   10.3810    8.9440    7.1062 C   0  0  0  0  0
   10.8819    7.6494    7.1395 C   0  0  0  0  0
   10.8834    6.8564    5.9966 C   0  0  0  0  0
   10.3913    7.3752    4.7953 C   0  0  0  0  0
   11.3700    7.1937    8.3266 O   0  0  0  0  0
   11.7208    9.1704    2.2935 N   0  0  0  0  0
   11.3218    8.4055    1.7303 H   0  0  0  0  0
   12.4084    9.6796    1.7253 H   0  0  0  0  0
   12.2220    8.7269    3.0747 H   0  0  0  0  0
    4.6987    0.2631    3.2283 H   0  0  0  0  0
    5.9596   -0.7315    3.9633 H   0  0  0  0  0
    5.2085   -1.2425    2.4406 H   0  0  0  0  0
    6.9268    1.2584    2.8461 H   0  0  0  0  0
    7.6383   -1.3004    1.3164 H   0  0  0  0  0
    8.1604   -0.9510    2.9715 H   0  0  0  0  0
    8.7077    0.0753    1.6572 H   0  0  0  0  0
    5.0443    1.3486    1.1243 H   0  0  0  0  0
    5.8482    0.0873    0.2116 H   0  0  0  0  0
    7.1419    2.7388    0.9892 H   0  0  0  0  0
    5.9336    2.1610   -1.6444 H   0  0  0  0  0
    5.8702    6.0259   -0.3454 H   0  0  0  0  0
    5.4835    3.7848    1.6768 H   0  0  0  0  0
    4.2855    4.7660    0.9057 H   0  0  0  0  0
    3.6228    6.8457    1.9341 H   0  0  0  0  0
    3.7586    8.3189    3.9087 H   0  0  0  0  0
    5.6191    8.0733    5.5298 H   0  0  0  0  0
    7.3650    6.3511    5.1620 H   0  0  0  0  0
    7.2430    4.8631    3.1983 H   0  0  0  0  0
    8.1653    4.5030    0.8283 H   0  0  0  0  0
    7.2401    6.9013   -1.6952 H   0  0  0  0  0
    8.7947    7.7172   -1.5635 H   0  0  0  0  0
    6.3505    8.2582    0.0779 H   0  0  0  0  0
    9.4683    9.8957   -1.1036 H   0  0  0  0  0
    9.9844    8.9299    0.3039 H   0  0  0  0  0
    9.5382   11.8469    0.1469 H   0  0  0  0  0
   11.2010   10.6318    3.6481 H   0  0  0  0  0
    9.1549    8.5381    2.7325 H   0  0  0  0  0
    8.6357    9.9751    3.5942 H   0  0  0  0  0
    9.5037   10.4832    5.9040 H   0  0  0  0  0
   10.3715    9.5452    8.0124 H   0  0  0  0  0
   11.2600    5.8374    6.0249 H   0  0  0  0  0
   10.3829    6.7352    3.9136 H   0  0  0  0  0
   11.6080    6.2557    8.2380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 40  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
 39 77  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  CHG  2   8  -1  40   1
M  END

>  <Chemical Name>
Leu-enkephalin

>  <PubChem CID>
124081685

>  <Formula>
C28H37N5O7

>  <Molecular Weight>
555.632000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)[O-])NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)[NH3+]

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)[NH3+]

>  <InChI Std. ID>
InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1

>  <InChI Key>
URLZCHNOLZSCCA-VABKMULXSA-N

