NP-MRD: Showing NP-Card for Angiotensin II (NP0086694)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:28:23 UTC

Updated at

2022-05-11 16:28:23 UTC

NP-MRD ID

NP0086694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Angiotensin II

Description

Angiotensin II, also known as angiotonin or hypertensin, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Angiotensin II is a very strong basic compound (based on its pKa). Angiotensin II can be biosynthesized from angiotensin I through the action of the enzyme angiotensin-converting enzyme. In humans, angiotensin II is involved in olmesartan action pathway. Angiotensin II was first documented in 2005 (PMID: 16075377). An angiotensin II that acts on the central nervous system (PDB entry: 1N9V) (PMID: 17147923) (PMID: 16672146) (PMID: 16601568) (PMID: 16481883).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218532D          

 75 78  0  0  1  0            999 V2000
    9.4781   -5.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5518   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -8.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -9.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085  -12.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -14.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9099  -10.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954  -12.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   -5.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   -7.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956   -4.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -9.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -7.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506  -11.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -6.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940  -10.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375  -11.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -8.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665  -12.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665   -7.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -7.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9933   -5.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8003   -4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2129   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -6.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -7.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802   -4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -8.7464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3360   -8.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9071   -8.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7636   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -8.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -10.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3360   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774   -6.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795  -11.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6216  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795  -12.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -12.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230  -10.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7650  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -9.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -13.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071  -13.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -8.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -13.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665  -11.2215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4809  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2 32  2  0  0  0  0
  3 36  2  0  0  0  0
  4 44  1  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 51  2  0  0  0  0
  8 59  2  0  0  0  0
  9 71  1  0  0  0  0
 10 70  2  0  0  0  0
 11 74  1  0  0  0  0
 12 74  2  0  0  0  0
 13 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 31 14  1  1  0  0  0
 14 36  1  0  0  0  0
 15 32  1  0  0  0  0
 37 15  1  6  0  0  0
 34 16  1  6  0  0  0
 16 43  1  0  0  0  0
 17 38  1  0  0  0  0
 17 52  1  0  0  0  0
 42 18  1  1  0  0  0
 18 51  1  0  0  0  0
 19 46  1  0  0  0  0
 19 52  2  0  0  0  0
 48 20  1  1  0  0  0
 20 59  1  0  0  0  0
 56 21  1  6  0  0  0
 21 70  1  0  0  0  0
 22 69  1  0  0  0  0
 22 75  2  0  0  0  0
 72 23  1  6  0  0  0
 24 75  1  0  0  0  0
 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 41  1  6  0  0  0
 37 40  1  0  0  0  0
 37 44  1  0  0  0  0
 38 46  2  0  0  0  0
 39 45  1  0  0  0  0
 40 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 47 54  2  0  0  0  0
 47 55  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 53 63  2  0  0  0  0
 53 64  1  0  0  0  0
 54 61  1  0  0  0  0
 55 62  2  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 65  1  0  0  0  0
 61 66  2  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  2  0  0  0  0
 65 69  1  0  0  0  0
 67 71  2  0  0  0  0
 68 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
   -3.0240   -0.0516    3.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -1.4851    3.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -2.4736    2.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9657   -3.8940    3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.1744    1.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8949   -2.0883    1.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.9563    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.8827   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.8908    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6938   -1.7655    2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -1.7136    3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.5011    3.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -0.4043    3.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -1.5604    3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.5193    4.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -2.8075    3.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -2.9111    3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.8046    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -0.8782   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -2.0580   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.2310   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2086   -0.1797   -1.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.7227   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    1.8591   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.3408   -2.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0348   -1.0515   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -1.6022   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -0.9763    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    0.3441    0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.2485    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960    1.0359    1.8507 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7381    2.5079    1.7282 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    1.3171   -1.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453    1.5016   -2.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6225    0.7309   -3.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    2.5114   -2.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5178    3.3057   -1.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    1.7914   -2.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.7551   -2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424    3.9649   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4454    2.2528   -2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.8233   -2.1629 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7910    1.3606   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -0.0612   -3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.0690    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.1843    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -1.1675    0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -0.2227   -0.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7639   -1.0673   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -2.0145   -2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.2863   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -3.8791   -2.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -2.9535   -3.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178   -1.8282   -3.5533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    0.5968    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    0.3341    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677    1.6799   -0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    2.1264   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8020    3.6451   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7355    3.7458   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967    2.5521    0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5705    1.8913    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2695    2.6018    1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9073    0.5593    0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0544   -0.0749    1.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0984   -0.4401    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6336    0.6911   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7067    1.4033    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2363    2.4750   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7001    2.8626   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6207    2.1454   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1110    1.0817   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893   -1.2784    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5009   -1.6764    2.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -2.0168    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.1978    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.5554    4.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    0.3977    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -1.6346    4.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.7006    4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -2.3993    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -4.2141    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -4.0191    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -4.5608    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -3.0626    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -2.1317    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -2.8223    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -2.7402    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.9676    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.4496    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    0.5881    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823   -1.5449    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -3.6895    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -3.8426    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    0.1470    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    1.1360   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.1084   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.3176   -3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -1.1487   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382   -1.7257   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -2.6837   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.7649    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489   -1.0064    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -1.5681    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393    1.3845    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9673    0.5591    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350    3.0751    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485    2.8503    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    1.9796   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7312    3.1353   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492    2.7682   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781    3.7331   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896    1.2385   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1801    1.0499   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6414    1.3101   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.7140   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.5536   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.1082   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.9699   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.1377   -3.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.5177   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -1.0395   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.9956    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    0.4493   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667   -0.3588   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713   -1.5641   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -3.7352   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -3.1261   -4.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -0.9913   -4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.8990   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298    1.6843   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669    3.9705   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    4.0748   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467    4.6600    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7901    3.7370   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    2.8919    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029    0.0424    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4635    0.6584    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5949   -1.1384   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9016   -1.0521    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1428    1.1263    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0936    3.0208   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1161    3.6895   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    2.4386   -3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2778    0.5201   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5575   -2.2714    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 41  1  0
 39 40  2  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 48 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 65 73  1  0
 73 75  1  0
 73 74  2  0
 17 11  1  0
 54 50  1  0
 61 57  1  0
 72 67  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  6
  4 82  1  0
  4 83  1  0
  4 84  1  0
  5 85  1  6
  6 86  1  0
  9 87  1  6
 10 88  1  0
 10 89  1  0
 12 90  1  0
 13 91  1  0
 15 92  1  0
 16 93  1  0
 17 94  1  0
 18 95  1  0
 21 96  1  1
 22 97  1  0
 25 98  1  6
 26 99  1  0
 26100  1  0
 27101  1  0
 27102  1  0
 28103  1  0
 28104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 36110  1  6
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 41115  1  0
 42116  1  6
 43117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 44122  1  0
 47123  1  0
 48124  1  6
 49125  1  0
 49126  1  0
 51127  1  0
 53128  1  0
 54129  1  0
 58130  1  0
 58131  1  0
 59132  1  0
 59133  1  0
 60134  1  0
 60135  1  0
 61136  1  1
 64137  1  0
 65138  1  1
 66139  1  0
 66140  1  0
 68141  1  0
 69142  1  0
 70143  1  0
 71144  1  0
 72145  1  0
 75146  1  0
M  END


  Mrv0541 02231218532D          

 75 78  0  0  1  0            999 V2000
    9.4781   -5.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5518   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -8.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -9.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263   -5.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085  -12.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -14.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9099  -10.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954  -12.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   -5.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   -7.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956   -4.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -9.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -7.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506  -11.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -6.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940  -10.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375  -11.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -8.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665  -12.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665   -7.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -7.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9933   -5.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8003   -4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2129   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -6.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -7.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802   -4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   -8.7464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3360   -8.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9071   -8.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7636   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -8.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -10.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3360   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0506   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774   -6.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795  -11.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6216  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795  -12.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -12.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230  -10.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7650  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1940  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6230   -9.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071  -12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -9.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -13.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071  -13.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3375   -8.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -13.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665  -11.2215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4809  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954  -11.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   -7.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2 32  2  0  0  0  0
  3 36  2  0  0  0  0
  4 44  1  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 51  2  0  0  0  0
  8 59  2  0  0  0  0
  9 71  1  0  0  0  0
 10 70  2  0  0  0  0
 11 74  1  0  0  0  0
 12 74  2  0  0  0  0
 13 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 31 14  1  1  0  0  0
 14 36  1  0  0  0  0
 15 32  1  0  0  0  0
 37 15  1  6  0  0  0
 34 16  1  6  0  0  0
 16 43  1  0  0  0  0
 17 38  1  0  0  0  0
 17 52  1  0  0  0  0
 42 18  1  1  0  0  0
 18 51  1  0  0  0  0
 19 46  1  0  0  0  0
 19 52  2  0  0  0  0
 48 20  1  1  0  0  0
 20 59  1  0  0  0  0
 56 21  1  6  0  0  0
 21 70  1  0  0  0  0
 22 69  1  0  0  0  0
 22 75  2  0  0  0  0
 72 23  1  6  0  0  0
 24 75  1  0  0  0  0
 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 41  1  6  0  0  0
 37 40  1  0  0  0  0
 37 44  1  0  0  0  0
 38 46  2  0  0  0  0
 39 45  1  0  0  0  0
 40 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 47 54  2  0  0  0  0
 47 55  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 53 63  2  0  0  0  0
 53 64  1  0  0  0  0
 54 61  1  0  0  0  0
 55 62  2  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 65  1  0  0  0  0
 61 66  2  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  2  0  0  0  0
 65 69  1  0  0  0  0
 67 71  2  0  0  0  0
 68 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1

> <INCHI_KEY>
CZGUSIXMZVURDU-JZXHSEFVSA-N

> <FORMULA>
C50H71N13O12

> <MOLECULAR_WEIGHT>
1046.1786

> <EXACT_MASS>
1045.534514801

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
107.02263015013746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-5.273500997977861

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.758215892810698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1501064182150276

> <JCHEM_PKA_STRONGEST_BASIC>
10.833637665559158

> <JCHEM_POLAR_SURFACE_AREA>
408.8399999999998

> <JCHEM_REFRACTIVITY>
269.8094

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      17.692 -10.937   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.697  -6.868   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.026 -16.327   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.158  -7.265   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.361 -17.867   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.982  -9.802   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.695 -18.637   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.696 -22.487   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.694 -27.107   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.697 -18.637   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.032 -20.177   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      37.698 -22.487   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      20.360 -10.937   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      20.360 -14.017   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      17.912  -8.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      21.694 -17.867   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      14.952 -13.873   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      24.361 -20.947   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      14.691 -11.395   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      28.362 -20.177   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      32.363 -20.947   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      33.697 -15.557   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      35.031 -22.487   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      35.031 -13.247   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      32.363 -13.247   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      20.521  -9.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.027  -9.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.797 -10.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.767 -11.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.026 -11.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.026 -13.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.376  -8.374   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.692 -14.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.694 -16.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.027 -15.557   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.360 -15.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.767  -7.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.359 -13.247   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.027 -14.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.087  -6.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.361 -16.327   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.027 -20.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.027 -18.637   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.303  -8.296   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.361 -13.247   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.198 -11.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.943  -5.283   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.028 -20.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.694 -20.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.028 -22.487   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.695 -20.177   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.921 -12.729   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.694 -22.487   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.263  -3.777   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.478  -5.759   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.030 -20.177   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.695 -23.257   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.362 -23.257   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.696 -20.947   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.030 -18.637   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.119  -2.746   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.334  -4.728   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.027 -23.257   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.360 -23.257   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.363 -17.867   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.654  -3.222   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.027 -24.797   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.360 -24.797   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      32.363 -16.327   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      33.697 -20.177   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.694 -25.567   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      35.031 -20.947   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.364 -20.177   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      37.698 -20.947   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.697 -14.017   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2   32                                                            
CONECT    3   36                                                            
CONECT    4   44                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   51                                                            
CONECT    8   59                                                            
CONECT    9   71                                                            
CONECT   10   70                                                            
CONECT   11   74                                                            
CONECT   12   74                                                            
CONECT   13   26   29   30                                                  
CONECT   14   31   36                                                       
CONECT   15   32   37                                                       
CONECT   16   34   43                                                       
CONECT   17   38   52                                                       
CONECT   18   42   51                                                       
CONECT   19   46   52                                                       
CONECT   20   48   59                                                       
CONECT   21   56   70                                                       
CONECT   22   69   75                                                       
CONECT   23   72                                                            
CONECT   24   75                                                            
CONECT   25   75                                                            
CONECT   26   13   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   13   28                                                       
CONECT   30    1   13   31                                                  
CONECT   31   14   30   33                                                  
CONECT   32    2   15   26                                                  
CONECT   33   31   38                                                       
CONECT   34   16   35   36                                                  
CONECT   35   34   39   41                                                  
CONECT   36    3   14   34                                                  
CONECT   37   15   40   44                                                  
CONECT   38   17   33   46                                                  
CONECT   39   35   45                                                       
CONECT   40   37   47                                                       
CONECT   41   35                                                            
CONECT   42   18   43   49                                                  
CONECT   43    5   16   42                                                  
CONECT   44    4    6   37                                                  
CONECT   45   39                                                            
CONECT   46   19   38                                                       
CONECT   47   40   54   55                                                  
CONECT   48   20   50   51                                                  
CONECT   49   42   53                                                       
CONECT   50   48   57   58                                                  
CONECT   51    7   18   48                                                  
CONECT   52   17   19                                                       
CONECT   53   49   63   64                                                  
CONECT   54   47   61                                                       
CONECT   55   47   62                                                       
CONECT   56   21   59   60                                                  
CONECT   57   50                                                            
CONECT   58   50                                                            
CONECT   59    8   20   56                                                  
CONECT   60   56   65                                                       
CONECT   61   54   66                                                       
CONECT   62   55   66                                                       
CONECT   63   53   67                                                       
CONECT   64   53   68                                                       
CONECT   65   60   69                                                       
CONECT   66   61   62                                                       
CONECT   67   63   71                                                       
CONECT   68   64   71                                                       
CONECT   69   22   65                                                       
CONECT   70   10   21   72                                                  
CONECT   71    9   67   68                                                  
CONECT   72   23   70   73                                                  
CONECT   73   72   74                                                       
CONECT   74   11   12   73                                                  
CONECT   75   22   24   25                                                  
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

View in JSmol

Synonyms

Value	Source
5-Isoleucine-angiotensin II	ChEBI
5-L-Isoleucineangiotensin II	ChEBI
Angiotensin	ChEBI
Angiotensin II (human)	ChEBI
Angiotensin II (mouse)	ChEBI
Angiotonin	ChEBI
Asp-arg-val-tyr-ile-his-pro-phe	ChEBI
Human angiotensin II	ChEBI
Hypertensin	ChEBI
Isoleucine(5)-angiotensin II	ChEBI
N-(1-(N-(N-(N-(N-(N(2)-L-alpha-Aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine	ChEBI
Delivert	Kegg
N-(1-(N-(N-(N-(N-(N(2)-L-a-Aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine	Generator
N-(1-(N-(N-(N-(N-(N(2)-L-Α-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine	Generator
1-8-Angiotensin I	HMDB
1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide	HMDB
Ang II	HMDB
Angiotensin 2	HMDB
Ile(5)-angiotensin II	HMDB
II, 5-L-isoleucine angiotensin	HMDB
Isoleucyl(5)-angiotensin II	HMDB
Angiotensin II, 5-L-isoleucine	HMDB
Valyl(5)-angiotensin II	HMDB
ANG-(1-8)octapeptide	HMDB
Isoleucine(5)-angiotensin	HMDB
5 L Isoleucine angiotensin II	HMDB
5-L-Isoleucine angiotensin II	HMDB
Angiotensin-(1-8) octapeptide	HMDB

Chemical Formula

C₅₀H₇₁N₁₃O₁₂

Average Mass

1046.1786 Da

Monoisotopic Mass

1045.53451 Da

IUPAC Name

(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

Traditional Name

(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1

InChI Key

CZGUSIXMZVURDU-JZXHSEFVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Aspartic acid or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Pyrrolidine
Tertiary carboxylic acid amide
Imidazole
Heteroaromatic compound
Azole
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboximidamide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Organic nitrogen compound
Amine
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

angiotensin II (CHEBI:2719 )
Angiotensin [KO:K09821] (C02135 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.87	ALOGPS
logP	-5.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	408.84 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	269.81 m³·mol⁻¹	ChemAxon
Polarizability	107.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0001035

DrugBank ID

DB11842

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022383

KNApSAcK ID

Not Available

Chemspider ID

150504

KEGG Compound ID

C02135

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angiotensin

METLIN ID

Not Available

PubChem Compound

172198

PDB ID

Not Available

ChEBI ID

2719

Good Scents ID

Not Available

References

General References

Malpas SC, Ramchandra R, Guild SJ, McBryde F, Barrett CJ: Renal sympathetic nerve activity in the development of hypertension. Curr Hypertens Rep. 2006 Jun;8(3):242-8. doi: 10.1007/s11906-006-0057-0. [PubMed:17147923 ]
Durvasula RV, Shankland SJ: The renin-angiotensin system in glomerular podocytes: mediator of glomerulosclerosis and link to hypertensive nephropathy. Curr Hypertens Rep. 2006 May;8(2):132-8. doi: 10.1007/s11906-006-0009-8. [PubMed:16672146 ]
Wassmann S, Nickenig G: Pathophysiological regulation of the AT1-receptor and implications for vascular disease. J Hypertens Suppl. 2006 Mar;24(1):S15-21. doi: 10.1097/01.hjh.0000220402.53869.72. [PubMed:16601568 ]
Ruiz-Ortega M, Esteban V, Ruperez M, Sanchez-Lopez E, Rodriguez-Vita J, Carvajal G, Egido J: Renal and vascular hypertension-induced inflammation: role of angiotensin II. Curr Opin Nephrol Hypertens. 2006 Mar;15(2):159-66. doi: 10.1097/01.mnh.0000203190.34643.d4. [PubMed:16481883 ]
Saavedra JM: Brain angiotensin II: new developments, unanswered questions and therapeutic opportunities. Cell Mol Neurobiol. 2005 Jun;25(3-4):485-512. doi: 10.1007/s10571-005-4011-5. [PubMed:16075377 ]

Showing NP-Card for Angiotensin II (NP0086694)

MOL for NP0086694 (Angiotensin II)

3D MOL for NP0086694 (Angiotensin II)

3D SDF for NP0086694 (Angiotensin II)

3D-SDF for NP0086694 (Angiotensin II)

PDB for NP0086694 (Angiotensin II)

3D PDB for NP0086694 (Angiotensin II)

SMILES for NP0086694 (Angiotensin II)

INCHI for NP0086694 (Angiotensin II)

Structure for NP0086694 (Angiotensin II)

3D Structure for NP0086694 (Angiotensin II)