NP-MRD: Showing NP-Card for A-503083 A (NP0005645)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:34 UTC

Updated at

2021-07-15 16:52:35 UTC

NP-MRD ID

NP0005645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-503083 A

Provided By

NPAtlas

Description

A-503083 A is found in Streptomyces sp. SANK 62799. A-503083 A was first documented in 2004 (PMID: 15638324). Based on a literature review very few articles have been published on 3,4-dihydroxy-N-(7-hydroxy-2-methyl-3,4,5,6-tetrahydro-2H-azepin-6-yl)-2-{[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 78 81  0  0  0  0            999 V2000
   -5.0333   -2.9206   -3.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7543   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.0967   -1.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2195   -1.3731   -1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0719   -2.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887    0.4444   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.6849   -1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3516    1.6751   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.0110   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.2647    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.2215    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.6162    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.8236    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8987    1.7399    2.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    1.3696    2.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4045   -0.0740    2.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0704   -0.8543    1.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1733   -2.3161    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.6848    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.2486    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6468   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    3.1225   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    3.8329   -1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    4.3806   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7662   -2.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5584    2.1997   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.2372   -4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.5236   -4.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1098   -4.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.1528   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.7423    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6236   -0.6547    1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.4573    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3024    3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.3179    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.1729    5.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.4720    3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.3050    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.0654    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.7349   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983   -1.4090   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.1128    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344   -1.6668    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -3.1245    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -3.5028   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -2.6128   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -3.4586   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -3.2289   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.0448   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.6433   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.9428   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.4585   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0032    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.6473    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.7665    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.5340    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    2.0757    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.0929    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.4828    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -2.9328    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.6078    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -2.4388    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3560   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.4965   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.6491   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.4581   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1970   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.9787   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3937   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0684   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.2903   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.2149    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -1.9407    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.2084    4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -2.6698    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425   -2.3169    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6166   -0.6500    0.8374 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
  8  9  1  0  0  0  0
  9 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  4 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  2  0  0  0  0
 34 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  2  0  0  0  0
 31 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  2  0  0  0  0
 40  3  1  0  0  0  0
 25  7  1  0  0  0  0
 38 32  1  0  0  0  0
 20 13  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
  3 48  1  1  0  0  0
  4 49  1  6  0  0  0
  5 50  1  1  0  0  0
  7 51  1  1  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 24 67  1  0  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 37 75  1  0  0  0  0
 40 76  1  1  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -5.0333   -2.9206   -3.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7543   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.0967   -1.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2195   -1.3731   -1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0719   -2.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887    0.4444   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.6849   -1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3516    1.6751   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.0110   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.2647    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.2215    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.6162    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.8236    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8987    1.7399    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    1.3696    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.0740    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -0.8543    1.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1733   -2.3161    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.6848    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.2486    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6468   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    3.1225   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    3.8329   -1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    4.3806   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7662   -2.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5584    2.1997   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.2372   -4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.5236   -4.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1098   -4.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.1528   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.7423    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6236   -0.6547    1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.4573    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3024    3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.3179    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.1729    5.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.4720    3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.3050    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.0654    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.7349   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983   -1.4090   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.1128    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344   -1.6668    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -3.1245    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -3.5028   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -2.6128   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -3.4586   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -3.2289   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.0448   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.6433   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.9428   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.4585   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0032    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.6473    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.7665    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.5340    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    2.0757    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.0929    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.4828    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -2.9328    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.6078    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -2.4388    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3560   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.4965   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.6491   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.4581   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1970   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.9787   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3937   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0684   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.2903   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.2149    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -1.9407    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.2084    4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -2.6698    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425   -2.3169    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6166   -0.6500    0.8374 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
  4 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 31 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40  3  1  0
 25  7  1  0
 38 32  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  6
  5 50  1  1
  7 51  1  1
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  0
 28 71  1  0
 31 72  1  6
 33 73  1  0
 34 74  1  0
 37 75  1  0
 40 76  1  1
 43 77  1  0
 43 78  1  0
M  END


  Mrv1652307012118033D          

 78 81  0  0  0  0            999 V2000
   -5.0333   -2.9206   -3.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7543   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.0967   -1.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2195   -1.3731   -1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0719   -2.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887    0.4444   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.6849   -1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3516    1.6751   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.0110   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.2647    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.2215    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.6162    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.8236    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8987    1.7399    2.2144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    1.3696    2.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4045   -0.0740    2.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0704   -0.8543    1.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1733   -2.3161    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.6848    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.2486    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6468   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    3.1225   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    3.8329   -1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    4.3806   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7662   -2.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5584    2.1997   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.2372   -4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.5236   -4.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1098   -4.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.1528   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.7423    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6236   -0.6547    1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.4573    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3024    3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.3179    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.1729    5.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.4720    3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.3050    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.0654    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.7349   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983   -1.4090   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.1128    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344   -1.6668    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -3.1245    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -3.5028   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -2.6128   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -3.4586   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -3.2289   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.0448   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.6433   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.9428   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.4585   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0032    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.6473    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.7665    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.5340    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    2.0757    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.0929    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.4828    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -2.9328    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.6078    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -2.4388    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3560   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.4965   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.6491   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.4581   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1970   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.9787   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3937   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0684   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.2903   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.2149    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -1.9407    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.2084    4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -2.6698    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425   -2.3169    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6166   -0.6500    0.8374 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
  8  9  1  0  0  0  0
  9 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  4 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  2  0  0  0  0
 34 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  2  0  0  0  0
 31 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  2  0  0  0  0
 40  3  1  0  0  0  0
 25  7  1  0  0  0  0
 38 32  1  0  0  0  0
 20 13  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
  3 48  1  1  0  0  0
  4 49  1  6  0  0  0
  5 50  1  1  0  0  0
  7 51  1  1  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 24 67  1  0  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 37 75  1  0  0  0  0
 40 76  1  1  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(O[C@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@@]2([H])O[C@]([H])(N3C([H])=C([H])C(=O)N([H])C3=O)[C@@]([H])(OC(=O)N([H])[H])[C@@]2([H])OC([H])([H])[H])[C@]1([H])O[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6O13/c1-9-4-3-5-10(20(36)28-9)29-21(37)12-8-11(32)14(34)23(41-12)43-17(19(26)35)16-15(40-2)18(44-24(27)38)22(42-16)31-7-6-13(33)30-25(31)39/h6-11,14-18,22-23,32,34H,3-5H2,1-2H3,(H2,26,35)(H2,27,38)(H,28,36)(H,29,37)(H,30,33,39)/t9-,10-,11+,14-,15+,16+,17-,18+,22+,23-/m1/s1

> <INCHI_KEY>
DSKGVLLYPPLLJF-UHFFFAOYSA-N

> <FORMULA>
C25H34N6O13

> <MOLECULAR_WEIGHT>
626.576

> <EXACT_MASS>
626.218385179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.45851867782893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-5-[(R)-carbamoyl({[(2S,3R,4S)-3,4-dihydroxy-6-{[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-3.7028234686666677

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.755657615449818

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697455101379257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498949885694294

> <JCHEM_POLAR_SURFACE_AREA>
280.4

> <JCHEM_REFRACTIVITY>
141.26729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S)-5-[(R)-carbamoyl({[(2S,3R,4S)-3,4-dihydroxy-6-{[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -5.0333   -2.9206   -3.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7543   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.0967   -1.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2195   -1.3731   -1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0719   -2.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887    0.4444   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.6849   -1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3516    1.6751   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.0110   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.2647    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.2215    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.6162    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.8236    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8987    1.7399    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    1.3696    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.0740    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -0.8543    1.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1733   -2.3161    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.6848    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.2486    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6468   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    3.1225   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    3.8329   -1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    4.3806   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7662   -2.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5584    2.1997   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.2372   -4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.5236   -4.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1098   -4.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.1528   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.7423    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6236   -0.6547    1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.4573    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3024    3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.3179    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.1729    5.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.4720    3.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.3050    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.0654    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.7349   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983   -1.4090   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.1128    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344   -1.6668    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -3.1245    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -3.5028   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169   -2.6128   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -3.4586   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -3.2289   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.0448   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.6433   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.9428   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.4585   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0032    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.6473    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.7665    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.5340    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    2.0757    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.0929    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.4828    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -2.9328    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.6078    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -2.4388    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3560   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.4965   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.6491   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.4581   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1970   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.9787   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3937   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214    0.0684   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.2903   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.2149    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -1.9407    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    1.2084    4.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -2.6698    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2425   -2.3169    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6166   -0.6500    0.8374 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
  4 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 31 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40  3  1  0
 25  7  1  0
 38 32  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  6
  5 50  1  1
  7 51  1  1
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  6
 26 69  1  0
 28 70  1  0
 28 71  1  0
 31 72  1  6
 33 73  1  0
 34 74  1  0
 37 75  1  0
 40 76  1  1
 43 77  1  0
 43 78  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      -5.033  -2.921  -3.160  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.475  -1.754  -2.568  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.484  -2.097  -1.683  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.220  -1.373  -1.884  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.226  -0.072  -2.610  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.889   0.444  -2.453  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.986   1.685  -1.812  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.352   1.675  -0.566  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.986   2.011  -0.452  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.973   1.265   0.310  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.575   0.222   0.926  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.325   1.616   0.409  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.270   0.824   1.197  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.899   1.740   2.214  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.340   1.370   2.493  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.404  -0.074   2.949  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.070  -0.854   1.838  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.173  -2.316   2.218  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.316  -0.685   0.619  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.301   0.249   0.287  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.256   0.647  -0.920  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.309   3.123  -1.125  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.218   3.833  -1.886  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.683   4.381  -0.962  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.468   2.766  -2.697  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.558   2.200  -3.498  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.438  -0.237  -4.064  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.661  -0.524  -4.678  0.00  0.00           N+0
HETATM   29  O   UNK     0      -1.439  -0.110  -4.871  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.724  -1.153  -0.554  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.865  -0.742   0.137  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.624  -0.655   1.563  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.783  -1.457   2.232  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.609  -1.302   3.610  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.312  -0.318   4.256  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.162  -0.173   5.489  0.00  0.00           O+0
HETATM   37  N   UNK     0      -3.145   0.472   3.570  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.292   0.305   2.269  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.086   1.065   1.650  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.859  -1.735  -0.260  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.198  -1.409  -0.094  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.095  -2.113   0.681  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.434  -1.667   0.758  0.00  0.00           N+0
HETATM   44  O   UNK     0      -5.652  -3.124   1.278  0.00  0.00           O+0
HETATM   45  H   UNK     0      -4.293  -3.503  -3.706  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.817  -2.613  -3.876  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.539  -3.459  -2.345  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.321  -3.229  -1.723  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.498  -2.045  -2.392  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.910   0.643  -2.181  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.055   1.943  -1.604  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.678   2.458  -0.083  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.671   0.003   1.660  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.350   1.647   3.158  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.912   2.767   1.811  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.885   1.534   1.528  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.726   2.076   3.257  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.040  -0.093   3.863  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.413  -0.499   3.156  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.118  -0.483   1.686  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.233  -2.933   1.315  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.314  -2.608   2.852  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.107  -2.439   2.804  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.547  -1.356  -0.167  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.295   3.497  -1.129  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.624   4.649  -2.484  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.238   4.458  -0.078  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.258   3.197  -3.359  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.025   2.979  -3.900  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.791  -1.394  -5.276  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.521   0.068  -4.609  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.080   0.290  -0.216  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.246  -2.215   1.716  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.937  -1.941   4.157  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.665   1.208   4.081  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.691  -2.670   0.354  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.242  -2.317   0.737  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.617  -0.650   0.837  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   48                                             
CONECT    4    3    5   30   49                                             
CONECT    5    4    6   27   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   25   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   52                                                  
CONECT   13   12   14   20   53                                             
CONECT   14   13   15   54   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   19   60                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   64                                                  
CONECT   20   19   21   13                                                  
CONECT   21   20                                                            
CONECT   22    9   23   65                                                  
CONECT   23   22   24   25   66                                             
CONECT   24   23   67                                                       
CONECT   25   23   26    7   68                                             
CONECT   26   25   69                                                       
CONECT   27    5   28   29                                                  
CONECT   28   27   70   71                                                  
CONECT   29   27                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32   40   72                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   75                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40   31   41    3   76                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   77   78                                                  
CONECT   44   42                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   40                                                            
CONECT   77   43                                                            
CONECT   78   43                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -5.0333   -2.9206   -3.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.7543   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.0967   -1.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2195   -1.3731   -1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2259   -0.0719   -2.6097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887    0.4444   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.6849   -1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3516    1.6751   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.0110   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.2647    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.2215    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.6162    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.8236    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8987    1.7399    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    1.3696    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.0740    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -0.8543    1.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1733   -2.3161    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -0.6848    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.2486    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6468   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2178    3.8329   -1.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    4.3806   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7662   -2.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5584    2.1997   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.2372   -4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.5236   -4.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.1098   -4.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.1528   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.7423    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6236   -0.6547    1.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.4573    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3024    3.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8588   -1.7349   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1983   -1.4090   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4344   -1.6668    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4980   -2.0448   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.6433   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    1.9428   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.4585   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0032    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.6473    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.7665    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.5340    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    2.0757    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.0929    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -0.4985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -0.4828    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -2.9328    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.6078    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -2.4388    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473   -1.3560   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.4965   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.6491   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.4581   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1970   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    2.9787   -3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.3937   -5.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6166   -0.6500    0.8374 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
  8  9  1  0
  9 10  1  0
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  9 22  2  0
 22 23  1  0
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  5 27  1  0
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  4 30  1  0
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 35 37  1  0
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 38 39  2  0
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 40  3  1  0
 25  7  1  0
 38 32  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  6
  5 50  1  1
  7 51  1  1
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 43 77  1  0
 43 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,4-Dihydroxy-N-(7-hydroxy-2-methyl-3,4,5,6-tetrahydro-2H-azepin-6-yl)-2-{[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-3,4-dihydro-2H-pyran-6-carboximidate	Generator

Chemical Formula

C₂₅H₃₄N₆O₁₃

Average Mass

626.5760 Da

Monoisotopic Mass

626.21839 Da

IUPAC Name

(2S,3S,4S,5S)-5-[(R)-carbamoyl({[(2S,3R,4S)-3,4-dihydroxy-6-{[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(OC(N)=O)C(OC1C(OC1OC(=CC(O)C1O)C(=O)NC1CCCC(C)NC1=O)C(N)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C25H34N6O13/c1-9-4-3-5-10(20(36)28-9)29-21(37)12-8-11(32)14(34)23(41-12)43-17(19(26)35)16-15(40-2)18(44-24(27)38)22(42-16)31-7-6-13(33)30-25(31)39/h6-11,14-18,22-23,32,34H,3-5H2,1-2H3,(H2,26,35)(H2,27,38)(H,28,36)(H,29,37)(H,30,33,39)

InChI Key

DSKGVLLYPPLLJF-UHFFFAOYSA-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 sp. SANK 62799	NPAtlas	15638324

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.56	ALOGPS
logP	-3.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	280.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.27 m³·mol⁻¹	ChemAxon
Polarizability	59.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005142

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8006346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9830612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Muramatsu Y, Ohnuki T, Ishii MM, Kizuka M, Enokita R, Miyakoshi S, Takatsu T, Inukai M: A-503083 A, B, E and F, novel inhibitors of bacterial translocase I, produced by Streptomyces sp. SANK 62799. J Antibiot (Tokyo). 2004 Oct;57(10):639-46. doi: 10.7164/antibiotics.57.639. [PubMed:15638324 ]

Showing NP-Card for A-503083 A (NP0005645)

MOL for NP0005645 (A-503083 A)

3D MOL for NP0005645 (A-503083 A)

3D SDF for NP0005645 (A-503083 A)

3D-SDF for NP0005645 (A-503083 A)

PDB for NP0005645 (A-503083 A)

3D PDB for NP0005645 (A-503083 A)

SMILES for NP0005645 (A-503083 A)

INCHI for NP0005645 (A-503083 A)

Structure for NP0005645 (A-503083 A)

3D Structure for NP0005645 (A-503083 A)