NP-MRD: Showing NP-Card for Ansatrienin A2 (NP0021965)

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Record Information

Version

2.0

Created at

2021-01-06 07:12:14 UTC

Updated at

2024-09-12 19:56:56 UTC

NP-MRD ID

NP0021965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansatrienin A2

Provided By

NPAtlas

Description

Ansatrienin A2 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Ansatrienin A2 is found in Streptomyces collinus. Ansatrienin A2 was first documented in 1983 (PMID: 6833138). Based on a literature review very few articles have been published on Ansatrienin A2.

Structure

MOL SDF PDB SMILES InChI

NP0021965
  Mrv2104 05272322293D          

 90 91  0  0  0  0            999 V2000
    5.5641   -4.5121   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -3.4082   -0.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -2.0133   -0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1309   -0.9808    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.5512   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.0610   -2.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -0.4793   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.0649   -1.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0473    1.0456   -2.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.7795   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.3208   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.7379    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.3221    1.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9558    0.2105    1.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4006   -1.0644    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -1.2137    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.4950   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -3.3030    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -4.5892   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -4.8904   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -3.9960   -0.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2923   -4.7835   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -5.2280   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -2.7450   -1.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4068   -1.4682   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -1.4105    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.3896   -1.7669 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8030    0.9064   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607    1.6841   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    3.0385   -1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    3.7395   -2.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    3.5123   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    2.7986    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.3032    1.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5028    4.0665    1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2671    3.4124    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    4.0262    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    5.5016    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    3.2444    2.7413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8275    4.1307    3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.5337    1.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6525    3.5149    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.4774   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.9495    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -4.4854    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -5.4938   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -4.4189   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -3.4392   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.6236    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7172    0.0037    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4208    1.9269   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.4032   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.6464    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8483   -0.0805    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.9436    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.3711   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -2.7749   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -3.0123    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -5.3773    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -5.9276   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.7647    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -4.3740   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -5.8009    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -5.8769   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.7785   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -2.6680   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -0.6289   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    1.3415   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    4.4910    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    3.9895    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.4763    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.1814    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3516    2.3396    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    6.0229    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0344    5.6693    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    2.5082    3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    3.5855    4.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    2.1458    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    3.8592    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    4.3902    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    3.0429    0.1992 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
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 19 20  2  3  0  0  0
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M  END

NP0021965
  Mrv2104 05272322293D          

 90 91  0  0  0  0            999 V2000
    5.5641   -4.5121   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -3.4082   -0.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0184   -2.0133   -0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1309   -0.9808    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.5512   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.0610   -2.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -0.4793   -0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.0649   -1.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0473    1.0456   -2.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.7795   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.3208   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.7379    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.3221    1.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9558    0.2105    1.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3251   -3.9960   -0.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2923   -4.7835   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -5.2280   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -2.7450   -1.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1363    5.5016    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    3.2444    2.7413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8275    4.1307    3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9033    0.5851   -3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    1.9269   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.4032   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.6464    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.5737    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.0805    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.9436    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.3711   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -2.7749   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -3.0123    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -5.3773    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -5.9276   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.7647    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -4.3740   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -5.8009    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -5.8769   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.7785   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -2.6680   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -0.6289   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    1.3415   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    4.4910    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    3.9895    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.4763    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    4.1814    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    5.0729    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    2.3396    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    6.0229    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    5.9845    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    5.6693    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    2.5082    3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    3.5855    4.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    2.1458    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    3.8592    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    4.3902    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    3.0429    0.1992 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  3  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 41 13  1  0  0  0  0
 43 28  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 27 74  1  0  0  0  0
 29 75  1  0  0  0  0
 32 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C34H46N2O8/c1-7-21(2)33(41)35-24(5)34(42)44-29-17-12-10-8-9-11-16-27(43-6)20-30(38)36-28-19-26(37)18-25(32(28)40)15-13-14-22(3)31(39)23(29)4/h8-12,14,16,18-19,21,23-24,27,29,31,39H,7,13,15,17,20H2,1-6H3,(H,35,41)(H,36,38)/b9-8+,12-10+,16-11-,22-14+/t21-,23-,24-,27+,29+,31+/s2

> <INCHI_KEY>
JFTBOCROFWRVMA-HZFRSQCQNA-N

> <FORMULA>
C34H46N2O8

> <MOLECULAR_WEIGHT>
610.748

> <EXACT_MASS>
610.325416449

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.0782832433845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,13S,14S,15R)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-[(2R)-2-methylbutanamido]propanoate

> <JCHEM_LOGP>
3.8444696049999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.060186460759258

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.470291451517886

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4636619898027265

> <JCHEM_POLAR_SURFACE_AREA>
148.1

> <JCHEM_REFRACTIVITY>
173.76250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,13S,14S,15R)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-[(2R)-2-methylbutanamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0021965                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       5.564  -4.512  -0.304  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.620  -3.408  -0.328  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.018  -2.013  -0.096  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.131  -0.981   0.128  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.154  -1.551  -1.271  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.186  -2.061  -2.385  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.347  -0.479  -0.965  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.373   0.065  -1.917  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.047   1.046  -2.869  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.222   0.780  -1.187  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.282   1.321  -1.753  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.408   0.738   0.168  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.377   1.322   1.008  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.956   0.211   1.997  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.401  -1.064   1.420  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.249  -1.214   0.256  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.699  -2.495  -0.237  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.539  -3.303   0.431  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.931  -4.589  -0.084  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.119  -4.890  -0.630  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.325  -3.996  -0.804  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.292  -4.784  -1.541  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.379  -5.228  -0.732  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.070  -2.745  -1.655  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.407  -1.468  -0.906  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.559  -1.411   0.310  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.579  -0.390  -1.767  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.803   0.906  -1.338  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.661   1.684  -2.013  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.002   3.038  -1.554  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.782   3.740  -2.185  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.400   3.512  -0.299  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.473   2.799   0.356  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.803   3.303   1.611  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.503   4.066   1.299  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.267   3.412   1.862  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.095   4.026   2.137  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.136   5.502   1.906  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.063   3.244   2.741  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.827   4.131   3.567  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.016   2.534   1.744  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.652   3.515   0.745  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.027   1.477  -0.176  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.011   0.950   0.265  0.00  0.00           O+0
HETATM   45  H   UNK     0       4.990  -4.485   0.628  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.042  -5.494  -0.377  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.864  -4.419  -1.140  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.160  -3.439  -1.283  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.353  -3.624   0.459  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.388  -2.048   0.803  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.717   0.004   0.381  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.740  -0.853  -0.774  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.793  -1.283   0.947  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.253  -0.181  -0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.940  -0.774  -2.474  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.903   0.585  -3.379  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.421   1.927  -2.326  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.344   1.403  -3.633  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.514   1.646   0.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.221   0.574   2.721  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.848  -0.081   2.570  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.561  -1.944   2.037  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.447  -0.371  -0.394  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.325  -2.775  -1.220  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.934  -3.012   1.405  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.179  -5.377   0.006  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.262  -5.928  -0.943  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.735  -3.765   0.192  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.979  -4.374  -0.392  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.021  -5.801   0.132  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.021  -5.877  -1.345  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.686  -2.779  -2.563  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.027  -2.668  -1.982  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.881  -0.629  -2.704  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.206   1.341  -2.887  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.724   4.491   0.034  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.489   3.990   2.126  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.644   2.476   2.317  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.368   4.181   0.215  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.610   5.073   1.726  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.352   2.340   2.033  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.254   6.023   2.864  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.687   5.984   1.374  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.034   5.669   1.307  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.654   2.508   3.442  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.438   3.586   4.089  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.865   2.146   2.328  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.922   3.859   0.004  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.067   4.390   1.258  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.479   3.043   0.199  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   54                                                  
CONECT    8    7    9   10   55                                             
CONECT    9    8   56   57   58                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   41   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   62                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   67                                                  
CONECT   21   20   22   24   68                                             
CONECT   22   21   23                                                       
CONECT   23   22   69   70   71                                             
CONECT   24   21   25   72   73                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   74                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   76                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   77   78                                             
CONECT   35   34   36   79   80                                             
CONECT   36   35   37   81                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   82   83   84                                             
CONECT   39   37   40   41   85                                             
CONECT   40   39   86                                                       
CONECT   41   39   42   13   87                                             
CONECT   42   41   88   89   90                                             
CONECT   43   33   44   28                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₈

Average Mass

610.7480 Da

Monoisotopic Mass

610.32542 Da

IUPAC Name

(5R,13S,14S,15R)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-[(2R)-2-methylbutanamido]propanoate

Traditional Name

(5R,13S,14S,15R)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-[(2R)-2-methylbutanamido]propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1/C34H46N2O8/c1-7-21(2)33(41)35-24(5)34(42)44-29-17-12-10-8-9-11-16-27(43-6)20-30(38)36-28-19-26(37)18-25(32(28)40)15-13-14-22(3)31(39)23(29)4/h8-12,14,16,18-19,21,23-24,27,29,31,39H,7,13,15,17,20H2,1-6H3,(H,35,41)(H,36,38)/b9-8+,12-10+,16-11-,22-14+/t21-,23-,24-,27+,29+,31+/s2

InChI Key

JFTBOCROFWRVMA-HZFRSQCQNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces collinus	NPAtlas	6833138

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alanine or derivatives
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
N-acyl-amine
Fatty amide
Vinylogous amide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.84	ChemAxon
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.76 m³·mol⁻¹	ChemAxon
Polarizability	67.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020964

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lazar G, Zahner H, Damberg M, Zeeck A: Ansatrienin A2 and A3: minor components of the ansamycin complex produced by Streptomyces collinus. J Antibiot (Tokyo). 1983 Feb;36(2):187-9. doi: 10.7164/antibiotics.36.187. [PubMed:6833138 ]

Showing NP-Card for Ansatrienin A2 (NP0021965)

MOL for NP0021965 (Ansatrienin A2)

3D MOL for NP0021965 (Ansatrienin A2)

3D SDF for NP0021965 (Ansatrienin A2)

3D-SDF for NP0021965 (Ansatrienin A2)

PDB for NP0021965 (Ansatrienin A2)

3D PDB for NP0021965 (Ansatrienin A2)

SMILES for NP0021965 (Ansatrienin A2)

INCHI for NP0021965 (Ansatrienin A2)

Structure for NP0021965 (Ansatrienin A2)

3D Structure for NP0021965 (Ansatrienin A2)