NP-MRD: Showing NP-Card for Triakis scyllia Angiotensin I (NP0085465)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:58:59 UTC

Updated at

2022-04-29 05:58:59 UTC

NP-MRD ID

NP0085465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triakis scyllia Angiotensin I

Description

H-Asn-Arg-Pro-Tyr-Ile-His-Pro-Phe-Gln-Leu-OH belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Triakis scyllia Angiotensin I is found in Triakis scyllia. Triakis scyllia Angiotensin I was first documented in 1993 (PMID: 8308464). Based on a literature review very few articles have been published on H-Asn-Arg-Pro-Tyr-Ile-His-Pro-Phe-Gln-Leu-OH.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207592D          

 92 96  0  0  1  0            999 V2000
   -6.6877   -7.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031   -7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316   -6.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -6.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1293   -6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -6.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1401   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9686   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1840   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -4.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -3.9855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8301   -3.7305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6586   -2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563   -2.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694   -2.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4540   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8741   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -1.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7345   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9809   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -0.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9432    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9131    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2185    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7034    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3678    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5474    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420    3.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    4.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0859    4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    4.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    4.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    5.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    4.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    5.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    6.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2051    6.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    7.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545    8.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5105    7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3612    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8461    6.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    5.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118    4.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1110   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0124   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -5.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900   -8.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4831   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -9.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -8.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -9.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907  -10.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8052  -10.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052  -11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -11.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2341  -11.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -12.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341  -13.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907  -11.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763  -10.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763  -11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618  -11.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618  -12.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329  -12.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473  -13.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -8.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 50 60  2  0  0  0  0
 42 61  2  0  0  0  0
 32 62  2  0  0  0  0
 31 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 30 65  1  0  0  0  0
 29 66  2  0  0  0  0
 20 67  2  0  0  0  0
 13 68  2  0  0  0  0
 69  2  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 69 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 77 84  2  0  0  0  0
 75 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 74 92  2  0  0  0  0
M  END

     RDKit          3D

181185  0  0  0  0  0  0  0  0999 V2000
    3.4593   -0.5230    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -1.4019    1.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -1.3345    2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.5034    3.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.0723    3.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5736    4.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -0.2834    5.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.3825    6.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.7521    6.9642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3195    0.1886    7.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.1769    8.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.6627    9.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.4204    9.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9104   -0.1424   10.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.0237    8.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.6321    9.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.4591    8.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -1.3420   10.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    2.0089    6.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    2.0870    5.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    3.0956    6.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    2.9956    6.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.4064    6.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    5.2544    6.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    4.4260    5.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4411    4.6909    4.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    5.8400    4.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    3.9359    3.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    4.3627    1.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0967    3.2280    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    3.3975   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    2.9996   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    3.1346   -2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    3.6802   -2.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    3.8302   -3.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    4.0805   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    3.9464   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    4.8847    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    4.8874    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    5.4120    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    5.9494   -0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9649    4.9173   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    3.9317   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    4.9300   -2.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    3.8485   -2.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2970    4.0410   -3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    3.0838   -4.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456    3.1897   -4.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2106    2.1248   -4.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    1.3649   -5.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.9433   -4.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    2.5540   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    2.6562   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    1.4231   -1.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.3472   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -0.0490   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -0.7316   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    0.1283   -1.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6410   -0.2546   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.5364   -2.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.6193   -1.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.9464   -1.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8874   -2.4810   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -3.6906   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -4.9404   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -6.0930    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -5.9842    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -4.7389    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -3.6041    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -2.7453   -3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -3.1395   -3.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -3.0752   -3.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -3.8479   -4.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4051   -2.8974   -5.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -3.3963   -7.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -2.2213   -7.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.3349   -9.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -1.1336   -7.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -5.0949   -4.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -5.3160   -3.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -6.0812   -5.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -7.3059   -5.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5162   -8.4070   -4.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -8.7154   -6.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5636   -7.6391   -6.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -9.8850   -5.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -7.7121   -6.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -7.0739   -7.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -8.8900   -6.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    7.0300   -1.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4529    8.3780   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    6.8636   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    5.5832   -3.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -3.3908    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.5967    3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.3716    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.4616    3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.6280    4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.0142    6.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -1.3240    5.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.2871    6.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.7856    5.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.9599    7.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.1933    6.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.5593    9.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.8480   11.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.8123   11.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.2884    7.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    1.0858    8.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340    0.4957    8.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -1.3295    8.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.6799    7.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    2.2994    6.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    4.5359    6.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    4.6486    7.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    5.3920    7.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    6.2703    6.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    4.7775    6.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    3.0003    3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    5.1889    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    2.3316    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.9432    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.5564   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    2.8093   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    4.7191   -4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    4.5112   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    4.2888    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    5.4684   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    6.4702    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    5.6862   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    3.7733   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    3.9589   -4.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    5.0927   -3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    3.9941   -3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    0.4294   -5.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    1.6365   -5.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    2.0627   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    1.5103   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.6193   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597   -0.0941   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.7828   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.6159   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -0.0694   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -2.3203   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.9552   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.6814    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -2.5394   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -5.1020   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -7.0837   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -6.9017    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -4.6375    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -2.6213    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -2.7398   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -4.1111   -5.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.0116   -5.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -2.4115   -5.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -3.7848   -7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -4.1011   -7.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -1.4760   -9.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -3.2117   -9.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -5.9849   -6.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -7.1806   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -9.3308   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -8.1640   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -9.2016   -6.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -7.2868   -7.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -6.7947   -5.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -8.0754   -6.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211  -10.7510   -5.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -9.5575   -4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669  -10.2034   -6.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -8.9643   -5.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    7.2490   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    8.4590   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    9.1587   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    8.5113   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    7.6835   -3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    7.0947   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    5.6965   -4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    5.5220   -4.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    4.6911   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
 93 92  1  0
 92 90  1  0
 90 91  1  0
 90 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  2  0
 38 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 45 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 62 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  2  0
 73 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  1  0
 82 87  1  0
 87 89  1  0
 87 88  2  0
 37 31  1  0
 21 25  1  0
 51 47  1  0
 58 54  1  0
 69 64  1  0
 93179  1  0
 93180  1  0
 93181  1  0
 92177  1  0
 92178  1  0
 90173  1  6
 91174  1  0
 91175  1  0
 91176  1  0
 41129  1  1
 40128  1  0
 29120  1  1
 30121  1  0
 30122  1  0
 32123  1  0
 33124  1  0
 35125  1  0
 36126  1  0
 37127  1  0
 28119  1  0
 25118  1  1
 24116  1  0
 24117  1  0
 23114  1  0
 23115  1  0
 22112  1  0
 22113  1  0
  9103  1  1
  8101  1  0
  8102  1  0
  7 99  1  0
  7100  1  0
  6 97  1  0
  6 98  1  0
  5 96  1  0
  4 94  1  0
  4 95  1  0
  2  1  1  0
 10104  1  0
 13105  1  1
 14106  1  0
 14107  1  0
 15108  1  0
 15109  1  0
 17110  1  0
 17111  1  0
 44130  1  0
 45131  1  1
 46132  1  0
 46133  1  0
 48134  1  0
 50135  1  0
 51136  1  0
 55137  1  0
 55138  1  0
 56139  1  0
 56140  1  0
 57141  1  0
 57142  1  0
 58143  1  1
 61144  1  0
 62145  1  6
 63146  1  0
 63147  1  0
 65148  1  0
 66149  1  0
 67150  1  0
 68151  1  0
 69152  1  0
 72153  1  0
 73154  1  6
 74155  1  0
 74156  1  0
 75157  1  0
 75158  1  0
 77159  1  0
 77160  1  0
 81161  1  0
 82162  1  1
 83163  1  0
 83164  1  0
 84165  1  6
 85166  1  0
 85167  1  0
 85168  1  0
 86169  1  0
 86170  1  0
 86171  1  0
 89172  1  0
M  END


  Mrv1652304292207592D          

 92 96  0  0  1  0            999 V2000
   -6.6877   -7.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031   -7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316   -6.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -6.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1293   -6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -6.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1401   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9686   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1840   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -4.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -3.9855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8301   -3.7305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6586   -2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563   -2.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6694   -2.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4540   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8741   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -1.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7345   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9809   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -0.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9432    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9131    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2185    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7034    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3678    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5474    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420    3.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    4.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0859    4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    4.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    4.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    4.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    5.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    4.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    5.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    6.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2051    6.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    7.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545    8.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5105    7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3612    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8461    6.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    5.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118    4.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1110   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0124   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -5.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900   -8.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4831   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -8.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -9.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -8.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -9.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907  -10.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8052  -10.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052  -11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -11.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2341  -11.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -12.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341  -13.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907  -11.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763  -10.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763  -11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618  -11.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618  -12.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329  -12.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473  -13.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052   -8.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 50 60  2  0  0  0  0
 42 61  2  0  0  0  0
 32 62  2  0  0  0  0
 31 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 30 65  1  0  0  0  0
 29 66  2  0  0  0  0
 20 67  2  0  0  0  0
 13 68  2  0  0  0  0
 69  2  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 69 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 77 84  2  0  0  0  0
 75 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 74 92  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085465

> <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]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H89N17O14/c1-5-34(4)50(76-54(85)43(28-36-17-19-38(79)20-18-36)73-55(86)46-15-10-24-77(46)58(89)41(14-9-23-68-61(65)66)71-51(82)39(62)30-49(64)81)57(88)74-44(29-37-31-67-32-69-37)59(90)78-25-11-16-47(78)56(87)72-42(27-35-12-7-6-8-13-35)53(84)70-40(21-22-48(63)80)52(83)75-45(60(91)92)26-33(2)3/h6-8,12-13,17-20,31-34,39-47,50,79H,5,9-11,14-16,21-30,62H2,1-4H3,(H2,63,80)(H2,64,81)(H,67,69)(H,70,84)(H,71,82)(H,72,87)(H,73,86)(H,74,88)(H,75,83)(H,76,85)(H,91,92)(H4,65,66,68)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1

> <INCHI_KEY>
PHQALZXEULVULW-FGUFPANLSA-N

> <FORMULA>
C61H89N17O14

> <MOLECULAR_WEIGHT>
1284.488

> <EXACT_MASS>
1283.677490614

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
131.643490783588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-5.275495423981634

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.502289368713893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4792410708132957

> <JCHEM_PKA_STRONGEST_BASIC>
11.58218594682056

> <JCHEM_POLAR_SURFACE_AREA>
504.6299999999998

> <JCHEM_REFRACTIVITY>
341.49890000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0     -12.484 -14.495   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.019 -14.020   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -10.699 -12.513   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -11.843 -11.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.308 -11.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.452 -10.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.917 -11.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.062 -10.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.741  -8.867   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -17.886  -7.837   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -15.277  -8.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.132  -9.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.523  -9.976   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -12.668  -8.946   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -12.347  -7.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.883  -6.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.563  -5.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.098  -4.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.738  -7.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.492  -6.409   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -13.172  -4.903   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -14.316  -3.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.781  -4.348   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.925  -3.318   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.432  -3.638   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -19.202  -2.304   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -18.171  -1.160   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -16.764  -1.786   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -13.996  -2.366   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -12.531  -1.890   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -12.056  -0.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.961   0.820   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -12.334   2.227   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -13.240   3.473   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.771   3.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.676   4.558   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.208   4.397   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.113   5.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.487   7.050   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.955   7.211   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.050   5.965   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.613   4.880   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -13.518   6.126   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -12.892   7.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.360   7.694   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.734   9.101   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.202   9.262   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -8.297   8.016   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -8.576  10.668   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.797   8.779   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -13.171  10.186   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -14.076  11.431   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.450  12.838   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.355  14.084   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.728  15.491   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.886  13.923   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.608  11.270   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -16.513  12.516   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -16.234   9.864   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -15.329   8.618   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.082   5.041   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -14.492   0.659   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -10.516  -0.425   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.040  -1.890   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -11.286  -2.795   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -15.140  -1.335   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -14.957  -6.885   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.059  -9.500   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -9.875 -15.050   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.368 -14.730   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.598 -16.063   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.629 -17.208   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0     -10.036 -16.582   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0     -11.369 -17.352   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -11.369 -18.892   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0     -12.703 -19.662   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -12.703 -21.202   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -14.037 -21.972   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0     -15.370 -21.202   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0     -14.037 -23.512   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -15.370 -24.282   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0     -15.370 -25.822   0.000  0.00  0.00           N+0
HETATM   83  O   UNK     0     -16.704 -23.512   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -11.369 -21.972   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -10.036 -19.662   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -10.036 -21.202   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -8.702 -21.972   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      -8.702 -23.512   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      -7.368 -24.282   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0      -6.035 -23.512   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      -7.368 -25.822   0.000  0.00  0.00           N+0
HETATM   92  O   UNK     0     -12.703 -16.582   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14   68                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15   21   67                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   22   30   66                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   63                                                  
CONECT   32   31   33   62                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43   61                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   60                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   50                                                            
CONECT   61   42                                                            
CONECT   62   32                                                            
CONECT   63   31   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   30                                                       
CONECT   66   29                                                            
CONECT   67   20                                                            
CONECT   68   13                                                            
CONECT   69    2   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   69   74                                                  
CONECT   74   73   75   92                                                  
CONECT   75   74   76   85                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   77                                                            
CONECT   85   75   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   74                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₈₉N₁₇O₁₄

Average Mass

1284.4880 Da

Monoisotopic Mass

1283.67749 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-4-carbamoylbutanamido]-4-methylpentanoic 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]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C61H89N17O14/c1-5-34(4)50(76-54(85)43(28-36-17-19-38(79)20-18-36)73-55(86)46-15-10-24-77(46)58(89)41(14-9-23-68-61(65)66)71-51(82)39(62)30-49(64)81)57(88)74-44(29-37-31-67-32-69-37)59(90)78-25-11-16-47(78)56(87)72-42(27-35-12-7-6-8-13-35)53(84)70-40(21-22-48(63)80)52(83)75-45(60(91)92)26-33(2)3/h6-8,12-13,17-20,31-34,39-47,50,79H,5,9-11,14-16,21-30,62H2,1-4H3,(H2,63,80)(H2,64,81)(H,67,69)(H,70,84)(H,71,82)(H,72,87)(H,73,86)(H,74,88)(H,75,83)(H,76,85)(H,91,92)(H4,65,66,68)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1

InChI Key

PHQALZXEULVULW-FGUFPANLSA-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
Triakis scyllia	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-1.2	ALOGPS
logP	-5.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	11.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	504.63 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	341.5 m³·mol⁻¹	ChemAxon
Polarizability	131.64 Å³	ChemAxon
Number of Rings	5	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055338

Chemspider ID

62883017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131874182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takei Y, Hasegawa Y, Watanabe TX, Nakajima K, Hazon N: A novel angiotensin I isolated from an elasmobranch fish. J Endocrinol. 1993 Nov;139(2):281-5. doi: 10.1677/joe.0.1390281. [PubMed:8308464 ]

Showing NP-Card for Triakis scyllia Angiotensin I (NP0085465)

MOL for NP0085465 (Triakis scyllia Angiotensin I)

3D MOL for NP0085465 (Triakis scyllia Angiotensin I)

3D SDF for NP0085465 (Triakis scyllia Angiotensin I)

3D-SDF for NP0085465 (Triakis scyllia Angiotensin I)

PDB for NP0085465 (Triakis scyllia Angiotensin I)

3D PDB for NP0085465 (Triakis scyllia Angiotensin I)

SMILES for NP0085465 (Triakis scyllia Angiotensin I)

INCHI for NP0085465 (Triakis scyllia Angiotensin I)

Structure for NP0085465 (Triakis scyllia Angiotensin I)

3D Structure for NP0085465 (Triakis scyllia Angiotensin I)