NP-MRD: Showing NP-Card for Scabichelin (NP0011824)

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Record Information

Version

1.0

Created at

2021-01-05 21:23:35 UTC

Updated at

2021-07-15 17:10:03 UTC

NP-MRD ID

NP0011824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scabichelin

Provided By

NPAtlas

Description

(2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanimidic acid 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. Scabichelin is found in Streptomyces and Streptomyces scabiei. It was first documented in 2013 (PMID: 23752895). Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 94 94  0  0  0  0            999 V2000
   -0.0068    4.8021   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    4.1593   -1.0337 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2380    3.0605   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714    1.9696   -0.5921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7719    1.4836   -1.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0950    0.4037   -2.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4483    0.8457   -2.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3561   -3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.7498   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2479   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.2371   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9720    2.7202   -2.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2508    3.2388   -3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    0.8556   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.1844   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -0.7841   -2.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.6327    0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6468   -0.8615    1.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0988   -1.2773    2.5455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5999   -2.5849    2.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6957   -3.1811    2.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9658   -2.8863    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039   -4.0863    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -4.5900    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939   -1.6886   -0.4647 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1452   -1.2491   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.4187   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    2.9312   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.2821    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.7398    0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7306    0.6922    2.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7341    2.0782    2.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2273    1.9746    4.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2698    3.2631    4.8410 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.2235   -0.6347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.1454   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -1.3214    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -2.6694   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -3.5393    0.4947 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2206   -4.4411   -0.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3044   -3.5919   -0.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6479   -2.9102   -1.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -2.5585   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.6572   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -2.4246   -2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    4.3047   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7933   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    5.8480   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    3.9563   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    3.4495    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.1548    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.4770   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    2.3215   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.1268   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.4786   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.0394   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.8321   -4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    0.7714   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    2.9923   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    3.2209   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    3.9905   -3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3967   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    0.2898    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.4974    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.1458    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.0755    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -0.4502    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068   -2.5510    4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -3.3257    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911   -1.9215    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -4.3847    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -2.3897   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9711   -1.8343   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.1640   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -1.4737   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.8247    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.3968    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.2352    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.0537    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.5290    2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    2.7477    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    1.5510    4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.3310    4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    3.2650    5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    3.9819    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -0.8824    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.0286   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -4.1351    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -2.8948    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -5.0812   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -5.0736    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264   -4.2220   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -2.8260   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -1.9469   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 38  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  1  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  8 57  1  0  0  0  0
 11 58  1  6  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 17 63  1  1  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  6  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  6  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 43 94  1  0  0  0  0
M  END

     RDKit          3D

 94 94  0  0  0  0  0  0  0  0999 V2000
   -0.0068    4.8021   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    4.1593   -1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    3.0605   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714    1.9696   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4836   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.4037   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.8457   -2.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3561   -3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.7498   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2479   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.2371   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9720    2.7202   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.2388   -3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    0.8556   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.1844   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -0.7841   -2.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.6327    0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6468   -0.8615    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.2773    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999   -2.5849    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957   -3.1811    2.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9658   -2.8863    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039   -4.0863    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -4.5900    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939   -1.6886   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -1.2491   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.4187   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    2.9312   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.2821    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.7398    0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7306    0.6922    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.0782    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.9746    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    3.2631    4.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.6347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.1454   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -1.3214    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -2.6694   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -3.5393    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -4.4411   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044   -3.5919   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -2.9102   -1.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -2.5585   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.6572   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -2.4246   -2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    4.3047   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7933   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    5.8480   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    3.9563   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121563D          

 94 94  0  0  0  0            999 V2000
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 43 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H49N9O10/c1-28-17(8-4-12-33(43)16-37)23(39)32-21(15-36)26(42)35(45)13-5-9-18(29-2)22(38)30-19(7-3-11-27)24(40)31-20-10-6-14-34(44)25(20)41/h16-21,28-29,36,43-45H,3-15,27H2,1-2H3,(H,30,38)(H,31,40)(H,32,39)/t17-,18-,19-,20+,21-/m0/s1

> <INCHI_KEY>
DEKBNEJVCTWZQD-FCMAGTKHSA-N

> <FORMULA>
C26H49N9O10

> <MOLECULAR_WEIGHT>
647.731

> <EXACT_MASS>
647.360238814

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.62538375935058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-7.658876234967752

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
8.075643626845656

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6727745631968425

> <JCHEM_PKA_STRONGEST_BASIC>
9.721611286218065

> <JCHEM_POLAR_SURFACE_AREA>
279.23

> <JCHEM_REFRACTIVITY>
158.6718

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 94  0  0  0  0  0  0  0  0999 V2000
   -0.0068    4.8021   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    4.1593   -1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    3.0605   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714    1.9696   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4836   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.4037   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.8457   -2.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3561   -3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.7498   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2479   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.2371   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9720    2.7202   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.2388   -3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6012   -0.1844   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -0.7841   -2.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.6327    0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6468   -0.8615    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.2773    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999   -2.5849    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957   -3.1811    2.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9658   -2.8863    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039   -4.0863    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -4.5900    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939   -1.6886   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5840    2.4187   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    2.9312   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2206   -4.4411   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6405   -2.4246   -2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    4.3047   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7933   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0859    0.1458    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.0755    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -0.4502    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068   -2.5510    4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -3.3257    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911   -1.9215    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -4.3847    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -2.3897   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9711   -1.8343   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.1640   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5399    1.3310    4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1370   -1.9469   -2.6659 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
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  3 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 38  1  0
  1 46  1  0
  1 47  1  0
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  3 50  1  1
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
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 17 63  1  1
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
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 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 37 86  1  0
 38 87  1  6
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 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.007   4.802  -1.154  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.275   4.159  -1.034  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.238   3.061  -0.110  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.271   1.970  -0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.772   1.484  -1.912  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.095   0.404  -2.463  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.448   0.846  -2.682  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.745   1.356  -3.895  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.474   0.750  -1.707  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.257   0.248  -0.565  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.834   1.237  -2.014  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.972   2.720  -2.113  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.251   3.239  -3.147  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.680   0.856  -0.849  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.601  -0.184  -1.057  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.727  -0.784  -2.152  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.509  -0.633   0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.647  -0.862   1.238  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.099  -1.277   2.546  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.600  -2.585   2.886  0.00  0.00           C+0
HETATM   21  N   UNK     0      -7.696  -3.181   2.250  0.00  0.00           N+0
HETATM   22  O   UNK     0      -8.966  -2.886   2.687  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.604  -4.086   1.160  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.622  -4.590   0.632  0.00  0.00           O+0
HETATM   25  N   UNK     0      -7.294  -1.689  -0.465  0.00  0.00           N+0
HETATM   26  C   UNK     0      -8.145  -1.249  -1.554  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.584   2.419  -0.043  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.522   2.931  -0.744  0.00  0.00           O+0
HETATM   29  N   UNK     0       2.885   1.282   0.743  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.240   0.740   0.730  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.731   0.692   2.166  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.734   2.078   2.753  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.227   1.975   4.188  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.270   3.263   4.841  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.223  -0.635   0.155  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.144  -1.145  -0.185  0.00  0.00           O+0
HETATM   37  N   UNK     0       5.442  -1.321   0.009  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.532  -2.669  -0.541  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.186  -3.539   0.495  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.221  -4.441  -0.095  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.304  -3.592  -0.749  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.648  -2.910  -1.876  0.00  0.00           N+0
HETATM   43  O   UNK     0       8.422  -2.559  -2.916  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.253  -2.657  -1.831  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.641  -2.425  -2.884  0.00  0.00           O+0
HETATM   46  H   UNK     0      -0.679   4.305  -1.899  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.500   4.793  -0.154  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.102   5.848  -1.468  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.749   3.956  -1.920  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.946   3.450   0.868  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.243   1.155   0.152  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.716   2.477  -0.723  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.788   2.321  -2.638  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.819   1.127  -1.792  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.055  -0.479  -1.785  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.380   0.039  -3.415  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.513   0.832  -4.241  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.225   0.771  -2.949  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.053   2.992  -2.309  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.751   3.221  -1.127  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.722   3.990  -3.585  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.510   1.397  -0.004  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.185   0.290   0.238  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.771  -1.497   0.856  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.086   0.146   1.402  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.235  -1.075   3.329  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.827  -0.450   2.970  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.907  -2.551   4.020  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.699  -3.326   2.899  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.091  -1.922   2.672  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.650  -4.385   0.732  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.626  -2.390  -0.920  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.971  -1.834  -2.477  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.047  -0.164  -1.752  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.204  -1.474  -1.236  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.154   0.825   1.332  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.879   1.397   0.116  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.749   0.235   2.197  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.079   0.054   2.796  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.740   2.529   2.734  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.444   2.748   2.214  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.236   1.551   4.204  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.540   1.331   4.758  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.065   3.265   5.520  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.367   3.982   4.108  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.336  -0.882   0.295  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.473  -3.029  -0.689  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.399  -4.135   1.019  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.702  -2.895   1.247  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.757  -5.081  -0.879  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.683  -5.074   0.698  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.126  -4.222  -1.125  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.638  -2.826  -0.028  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.137  -1.947  -2.666  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49                                                  
CONECT    3    2    4   27   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   57                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   61                                                       
CONECT   14   11   15   62                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   19   21   68   69                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   70                                                       
CONECT   23   21   24   71                                                  
CONECT   24   23                                                            
CONECT   25   17   26   72                                                  
CONECT   26   25   73   74   75                                             
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   76                                                  
CONECT   30   29   31   35   77                                             
CONECT   31   30   32   78   79                                             
CONECT   32   31   33   80   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   33   84   85                                                  
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   86                                                  
CONECT   38   37   39   44   87                                             
CONECT   39   38   40   88   89                                             
CONECT   40   39   41   90   91                                             
CONECT   41   40   42   92   93                                             
CONECT   42   41   43   44                                                  
CONECT   43   42   94                                                       
CONECT   44   42   45   38                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  188    0
END

RDKit          3D

94 94  0  0  0  0  0  0  0  0999 V2000
   -0.0068    4.8021   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    4.1593   -1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    3.0605   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2714    1.9696   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4836   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.4037   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.8457   -2.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.3561   -3.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.7498   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2479   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.2371   -2.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9720    2.7202   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.2388   -3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    0.8556   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.1844   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -0.7841   -2.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -0.6327    0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6468   -0.8615    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.2773    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999   -2.5849    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957   -3.1811    2.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9658   -2.8863    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039   -4.0863    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6219   -4.5900    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939   -1.6886   -0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -1.2491   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.4187   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    2.9312   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.2821    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.7398    0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7306    0.6922    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    2.0782    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.9746    4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    3.2631    4.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.6347    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.1454   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -1.3214    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -2.6694   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -3.5393    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -4.4411   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044   -3.5919   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -2.9102   -1.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222   -2.5585   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.6572   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -2.4246   -2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    4.3047   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.7933   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    5.8480   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    3.9563   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    3.4495    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.1548    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.4770   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    2.3215   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.1268   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.4786   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.0394   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.8321   -4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    0.7714   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    2.9923   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    3.2209   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    3.9905   -3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3967   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    0.2898    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.4974    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.1458    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.0755    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -0.4502    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068   -2.5510    4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -3.3257    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0911   -1.9215    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -4.3847    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -2.3897   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9711   -1.8343   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.1640   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -1.4737   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.8247    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.3968    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.2352    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.0537    2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.5290    2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    2.7477    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    1.5510    4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.3310    4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    3.2650    5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    3.9819    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -0.8824    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.0286   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -4.1351    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -2.8948    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -5.0812   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -5.0736    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264   -4.2220   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -2.8260   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -1.9469   -2.6659 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 38  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  1
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  1
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 29 76  1  0
 30 77  1  6
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 37 86  1  0
 38 87  1  6
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanimidate	Generator

Chemical Formula

C₂₆H₄₉N₉O₁₀

Average Mass

647.7310 Da

Monoisotopic Mass

647.36024 Da

IUPAC Name

(2S)-N-[(1S)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@@H](CCCN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(O)CCC[C@H](NC)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C26H49N9O10/c1-28-17(8-4-12-33(43)16-37)23(39)32-21(15-36)26(42)35(45)13-5-9-18(29-2)22(38)30-19(7-3-11-27)24(40)31-20-10-6-14-34(44)25(20)41/h16-21,28-29,36,43-45H,3-15,27H2,1-2H3,(H,30,38)(H,31,40)(H,32,39)/t17-,18-,19-,20+,21-/m0/s1

InChI Key

DEKBNEJVCTWZQD-FCMAGTKHSA-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
Streptomyces	NPAtlas	23752895
Streptomyces scabiei	LOTUS Database	35616633

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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Piperidine
Fatty acyl
Fatty amide
N-acyl-amine
Lactam
Hydroxamic acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Primary aliphatic amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-1.6	ALOGPS
logP	-7.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	279.23 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	158.67 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008731

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71761834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kodani S, Bicz J, Song L, Deeth RJ, Ohnishi-Kameyama M, Yoshida M, Ochi K, Challis GL: Structure and biosynthesis of scabichelin, a novel tris-hydroxamate siderophore produced by the plant pathogen Streptomyces scabies 87.22. Org Biomol Chem. 2013 Jul 28;11(28):4686-94. doi: 10.1039/c3ob40536b. Epub 2013 Jun 11. [PubMed:23752895 ]

Showing NP-Card for Scabichelin (NP0011824)

MOL for NP0011824 (Scabichelin)

3D MOL for NP0011824 (Scabichelin)

3D SDF for NP0011824 (Scabichelin)

3D-SDF for NP0011824 (Scabichelin)

PDB for NP0011824 (Scabichelin)

3D PDB for NP0011824 (Scabichelin)

SMILES for NP0011824 (Scabichelin)

INCHI for NP0011824 (Scabichelin)

Structure for NP0011824 (Scabichelin)

3D Structure for NP0011824 (Scabichelin)