
 Enkephalin-leu,ala(2)

 80 81  0  0  0  0  0  0  0  0999 V2000
    1.3143    5.5014   -0.8155 C   0  0  0  0  0
    0.8651    4.3319   -1.6921 C   0  0  0  0  0
    0.7582    4.7849   -3.1464 C   0  0  0  0  0
    1.6710    3.0207   -1.4909 C   0  0  0  0  0
    3.1739    2.9517   -1.8445 C   0  0  0  0  0
    3.3705    3.0020   -3.3682 C   0  0  0  0  0
    2.9101    2.2029   -4.1693 O   0  0  0  0  0
    4.0449    4.0838   -3.8085 O   0  0  0  0  0
    3.9562    3.9060   -1.0616 N   0  0  0  0  0
    5.3289    3.8126   -0.9443 C   0  0  0  0  0
    5.9984    2.9794   -1.5510 O   0  0  0  0  0
    5.9400    4.8319    0.0473 C   0  0  0  0  0
    5.5190    4.5429    1.5017 C   0  0  0  0  0
    5.9478    3.1979    2.0449 C   0  0  0  0  0
    7.1859    3.0537    2.6861 C   0  0  0  0  0
    7.5871    1.8118    3.1809 C   0  0  0  0  0
    6.7553    0.7027    3.0427 C   0  0  0  0  0
    5.5208    0.8343    2.4111 C   0  0  0  0  0
    5.1176    2.0752    1.9152 C   0  0  0  0  0
    7.3937    4.8741   -0.0992 N   0  0  0  0  0
    7.9995    5.7858   -0.9423 C   0  0  0  0  0
    7.3858    6.6710   -1.5332 O   0  0  0  0  0
    9.5172    5.5913   -1.0561 C   0  0  0  0  0
   10.1308    6.5703   -1.9367 N   0  0  0  0  0
   10.5369    7.7986   -1.4600 C   0  0  0  0  0
   10.5187    8.0840   -0.2608 O   0  0  0  0  0
   11.1038    8.7704   -2.5226 C   0  0  0  0  0
   10.1175    9.0714   -3.6430 C   0  0  0  0  0
   11.4703   10.0120   -1.8462 N   0  0  0  0  0
   12.5564   10.7713   -2.2225 C   0  0  0  0  0
   13.2692   10.4630   -3.1763 O   0  0  0  0  0
   12.7796   12.0398   -1.3570 C   0  0  0  0  0
   13.0634   11.7120    0.1238 C   0  0  0  0  0
   14.2740   10.8436    0.3765 C   0  0  0  0  0
   15.5274   11.4171    0.6308 C   0  0  0  0  0
   16.6447   10.6070    0.8408 C   0  0  0  0  0
   16.5140    9.2249    0.7920 C   0  0  0  0  0
   15.2786    8.6353    0.5524 C   0  0  0  0  0
   14.1598    9.4450    0.3527 C   0  0  0  0  0
   17.6331    8.4708    0.9862 O   0  0  0  0  0
   13.8156   12.9025   -1.9656 N   0  0  0  0  0
    1.4558    5.1861    0.2235 H   0  0  0  0  0
    0.5556    6.2918   -0.8170 H   0  0  0  0  0
    2.2409    5.9552   -1.1811 H   0  0  0  0  0
   -0.1580    4.0905   -1.3701 H   0  0  0  0  0
    1.7052    5.1791   -3.5231 H   0  0  0  0  0
    0.0194    5.5896   -3.2383 H   0  0  0  0  0
    0.4339    3.9642   -3.7934 H   0  0  0  0  0
    1.1544    2.2336   -2.0578 H   0  0  0  0  0
    1.5676    2.7370   -0.4342 H   0  0  0  0  0
    3.5450    1.9610   -1.5475 H   0  0  0  0  0
    4.0829    3.9612   -4.7789 H   0  0  0  0  0
    3.4735    4.4828   -0.3916 H   0  0  0  0  0
    5.5408    5.8170   -0.2262 H   0  0  0  0  0
    4.4291    4.6246    1.6030 H   0  0  0  0  0
    5.9264    5.3265    2.1548 H   0  0  0  0  0
    7.8449    3.9104    2.8113 H   0  0  0  0  0
    8.5479    1.7094    3.6790 H   0  0  0  0  0
    7.0677   -0.2640    3.4294 H   0  0  0  0  0
    4.8713   -0.0311    2.3049 H   0  0  0  0  0
    4.1484    2.1525    1.4287 H   0  0  0  0  0
    7.8665    3.9875    0.0419 H   0  0  0  0  0
    9.7119    4.6034   -1.4841 H   0  0  0  0  0
    9.9624    5.6529   -0.0579 H   0  0  0  0  0
    9.9101    6.4858   -2.9200 H   0  0  0  0  0
   12.0095    8.3108   -2.9359 H   0  0  0  0  0
    9.2086    9.5403   -3.2501 H   0  0  0  0  0
    9.8205    8.1683   -4.1832 H   0  0  0  0  0
   10.5587    9.7615   -4.3710 H   0  0  0  0  0
   10.9742   10.2145   -0.9855 H   0  0  0  0  0
   11.8441   12.6117   -1.4016 H   0  0  0  0  0
   12.1881   11.2240    0.5715 H   0  0  0  0  0
   13.1753   12.6495    0.6859 H   0  0  0  0  0
   15.6457   12.4972    0.6684 H   0  0  0  0  0
   17.6155   11.0530    1.0365 H   0  0  0  0  0
   15.1633    7.5570    0.5172 H   0  0  0  0  0
   13.1966    8.9710    0.1747 H   0  0  0  0  0
   17.3983    7.5378    0.8542 H   0  0  0  0  0
   14.6154   12.3066   -2.1986 H   0  0  0  0  0
   14.1475   13.5848   -1.2898 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  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 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 41  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 36 37  2  0  0  0
 36 75  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 76  1  0  0  0
 39 77  1  0  0  0
 40 78  1  0  0  0
 41 79  1  0  0  0
 41 80  1  0  0  0
M  END

>  <Chemical Name>
Enkephalin-leu,ala(2)

>  <PubChem CID>
44568

>  <Formula>
C29H39N5O7

>  <Molecular Weight>
569.659000

>  <IUPAC Name>
2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.900

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)

>  <InChI Key>
ZHUJMSMQIPIPTF-UHFFFAOYSA-N

