NP-MRD: Showing NP-Card for A-500359 M1 (NP0004613)

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Record Information

Version

2.0

Created at

2020-12-09 02:03:25 UTC

Updated at

2021-07-15 16:49:40 UTC

NP-MRD ID

NP0004613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-500359 M1

Provided By

NPAtlas

Description

A-500359 M1 is found in Streptomyces griseus. Based on a literature review very few articles have been published on (2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 75 77  0  0  0  0            999 V2000
   -3.6461   -2.8781   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.9216   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.7181   -0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1721    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2326    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818   -1.8618    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.6578    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -1.0723    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5543    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.0884   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5184   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.1376   -1.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.3145   -3.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3328    0.9932   -2.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9818    2.4175   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8485    0.1906 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.6756    1.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762    0.5651    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2341    0.5957    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.6994   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.7119   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.6921    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.4470    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.9346    2.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9289   -1.9793    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -3.0311    1.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4107   -3.7849    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.1011    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -3.5115    1.9173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.5607    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.5269    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.8971    0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0839    2.3351    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.2002    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    4.5629    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    5.0678    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    6.3046    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    4.2202    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    2.8925    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.1304    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4221   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3736    0.0478   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -3.8362   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.5561   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.0595   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.7678   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.5761    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.6570    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.9938    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.2074   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.5589   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.0169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3288   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.2862   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.5060    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    2.6276    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.3962    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.5104    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.2068   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    1.7290   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    0.7927   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    2.6225   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.8161    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -3.9397    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.9486    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -3.4866    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -3.2732   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -3.9917    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -4.0489    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    0.4418    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    2.7946    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.2056    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    4.6479    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.2226   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.9368   -2.2467 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  4 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41  3  1  0  0  0  0
 26  7  1  0  0  0  0
 39 33  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  6  0  0  0
  5 48  1  1  0  0  0
  7 49  1  1  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 32 70  1  1  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 73  1  0  0  0  0
 41 74  1  6  0  0  0
 42 75  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -3.6461   -2.8781   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.9216   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.7181   -0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1721    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2326    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818   -1.8618    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.6578    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -1.0723    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5543    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.0884   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5184   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.1376   -1.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.3145   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.9932   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    2.4175   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8485    0.1906 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.6756    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    0.5651    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    0.5957    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.6994   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.7119   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.6921    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.4470    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.9346    2.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9289   -1.9793    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -3.0311    1.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0839    2.3351    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.2002    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4877    5.0678    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    6.3046    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3274    2.8925    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.1304    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4221   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6597   -2.5561   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1150   -3.2732   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -3.9917    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -4.0489    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    0.4418    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    2.7946    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.2056    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    4.6479    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.2226   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.9368   -2.2467 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  9 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 32 41  1  0
 41 42  1  0
 41  3  1  0
 26  7  1  0
 39 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  6
  4 47  1  6
  5 48  1  1
  7 49  1  1
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  1
 27 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  1
 34 71  1  0
 35 72  1  0
 38 73  1  0
 41 74  1  6
 42 75  1  0
M  END


  Mrv1652306242118083D          

 75 77  0  0  0  0            999 V2000
   -3.6461   -2.8781   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.9216   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.7181   -0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1721    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2326    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818   -1.8618    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.6578    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -1.0723    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5543    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.0884   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5184   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.1376   -1.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.3145   -3.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3328    0.9932   -2.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9818    2.4175   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8485    0.1906 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.6756    1.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762    0.5651    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2341    0.5957    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.6994   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.7119   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.6921    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.4470    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.9346    2.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9289   -1.9793    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -3.0311    1.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4107   -3.7849    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.1011    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -3.5115    1.9173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.5607    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.5269    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.8971    0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0839    2.3351    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.2002    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    4.5629    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    5.0678    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    6.3046    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    4.2202    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    2.8925    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.1304    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4221   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3736    0.0478   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -3.8362   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.5561   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.0595   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.7678   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.5761    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.6570    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.9938    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.2074   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.5589   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.0169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3288   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.2862   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.5060    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    2.6276    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.3962    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.5104    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.2068   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    1.7290   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    0.7927   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    2.6225   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.8161    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -3.9397    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.9486    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -3.4866    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -3.2732   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -3.9917    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -4.0489    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    0.4418    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    2.7946    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.2056    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    4.6479    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.2226   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.9368   -2.2467 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 41 42  1  0  0  0  0
 41  3  1  0  0  0  0
 26  7  1  0  0  0  0
 39 33  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  6  0  0  0
  5 48  1  1  0  0  0
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 12 50  1  0  0  0  0
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 17 55  1  0  0  0  0
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 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
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 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 32 70  1  1  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 73  1  0  0  0  0
 41 74  1  6  0  0  0
 42 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[C@]2([H])OC(=C([H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])SSC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C(=O)N([H])[H])[C@@]1([H])OC([H])([H])[H])N1C([H])=C([H])C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17-,18+,21-,22+/m1/s1

> <INCHI_KEY>
ZUCKJVVXVVOESY-ZSCLZSGASA-N

> <FORMULA>
C23H33N5O12S2

> <MOLECULAR_WEIGHT>
635.66

> <EXACT_MASS>
635.156713871

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.2208151342131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-{[(2R,3S,4R)-6-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy}acetamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-4.492475433999999

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218832286723938

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69994865537488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449855833663717

> <JCHEM_POLAR_SURFACE_AREA>
248.31

> <JCHEM_REFRACTIVITY>
147.0665

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-{[(2R,3S,4R)-6-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -3.6461   -2.8781   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.9216   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.7181   -0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1721    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2326    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818   -1.8618    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.6578    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -1.0723    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5543    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.0884   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5184   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.1376   -1.9246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.3145   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.9932   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    2.4175   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8485    0.1906 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    1.6756    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    0.5651    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    0.5957    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.6994   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.7119   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.6921    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.4470    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.9346    2.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9289   -1.9793    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -3.0311    1.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4107   -3.7849    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.1011    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -3.5115    1.9173 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0032    0.5269    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.8971    0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0839    2.3351    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.2002    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    4.5629    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    5.0678    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    6.3046    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    4.2202    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    2.8925    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.1304    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4221   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3736    0.0478   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -3.8362   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.5561   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.0595   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.7678   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.5761    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.6570    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.9938    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.2074   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.5589   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.0169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3288   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.2862   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7924   -0.3962    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2859   -0.2068   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    1.7290   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    0.7927   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    2.6225   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.8161    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1031   -1.9486    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -3.4866    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -3.2732   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -3.9917    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -4.0489    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0410    2.7946    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3902   -0.9368   -2.2467 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
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  9 23  2  0
 23 24  1  0
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 24 26  1  0
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  5 28  1  0
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  4 31  1  0
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 35 36  1  0
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 39 40  2  0
 32 41  1  0
 41 42  1  0
 41  3  1  0
 26  7  1  0
 39 33  1  0
  1 43  1  0
  1 44  1  0
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  3 46  1  6
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  7 49  1  1
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 38 73  1  0
 41 74  1  6
 42 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.646  -2.878  -1.600  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.122  -1.922  -0.734  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.505  -0.718  -0.778  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.965  -0.172   0.499  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.402  -1.233   1.424  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.382  -1.862   0.783  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.116  -1.658   1.305  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.766  -1.072   0.370  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.042  -1.554   0.138  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.816  -1.088  -1.025  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.971  -1.518  -1.248  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.271  -0.138  -1.925  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.020   0.315  -3.052  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.333   0.993  -2.692  0.00  0.00           C+0
HETATM   15  S   UNK     0       3.982   2.418  -1.658  0.00  0.00           S+0
HETATM   16  S   UNK     0       3.205   1.849   0.191  0.00  0.00           S+0
HETATM   17  C   UNK     0       4.406   1.676   1.466  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.376   0.565   1.358  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.234   0.596   0.217  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.087   1.699  -0.029  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.980   1.712  -1.238  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.142   2.692   0.724  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.620  -2.447   0.941  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.848  -2.935   2.131  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.929  -1.979   3.125  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.418  -3.031   1.649  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.411  -3.785   0.477  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.430  -2.101   1.985  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.441  -3.511   1.917  0.00  0.00           N+0
HETATM   30  O   UNK     0      -4.404  -1.561   2.587  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.003   0.527   1.069  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.910   0.897   0.115  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.084   2.335   0.156  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.053   3.200   0.098  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.224   4.563   0.135  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.488   5.068   0.236  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.650   6.305   0.271  0.00  0.00           O+0
HETATM   38  N   UNK     0      -6.521   4.220   0.295  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.327   2.893   0.256  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.342   2.130   0.315  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.395   0.422  -1.221  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.374   0.048  -2.098  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.158  -3.836  -1.547  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.660  -2.556  -2.663  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.579  -3.059  -1.360  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.679  -0.768  -1.545  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.175   0.576   0.223  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.948  -0.657   2.285  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.120  -0.994   2.193  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.290   0.207  -1.708  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.228  -0.559  -3.705  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.373   1.017  -3.626  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.803   1.329  -3.661  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.029   0.286  -2.259  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.854   1.506   2.449  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.016   2.628   1.615  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.792  -0.396   1.330  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.046   0.510   2.271  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.286  -0.207  -0.467  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.046   1.729  -0.952  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.790   0.793  -1.831  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.739   2.623  -1.823  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.600  -2.816   0.762  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.187  -3.940   2.437  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.103  -1.949   3.669  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.241  -3.487   2.417  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.115  -3.273  -0.297  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.090  -3.992   1.278  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.793  -4.049   2.515  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.916   0.442   0.302  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.041   2.795   0.017  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.351   5.206   0.084  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.480   4.648   0.372  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.749   1.223  -1.634  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.390  -0.937  -2.247  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41   46                                             
CONECT    4    3    5   31   47                                             
CONECT    5    4    6   28   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   26   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   50                                                  
CONECT   13   12   14   51   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   57   58                                             
CONECT   19   18   20   59                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   60   61   62                                             
CONECT   22   20                                                            
CONECT   23    9   24   63                                                  
CONECT   24   23   25   26   64                                             
CONECT   25   24   65                                                       
CONECT   26   24   27    7   66                                             
CONECT   27   26   67                                                       
CONECT   28    5   29   30                                                  
CONECT   29   28   68   69                                                  
CONECT   30   28                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   41   70                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   36   72                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   73                                                  
CONECT   39   38   40   33                                                  
CONECT   40   39                                                            
CONECT   41   32   42    3   74                                             
CONECT   42   41   75                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
   -3.6461   -2.8781   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5046   -0.7181   -0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1721    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -1.2326    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818   -1.8618    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.6578    1.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -1.0723    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5543    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.0884   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5184   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0204    0.3145   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.9932   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    2.4175   -1.6580 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3762    0.5651    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    0.5957    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8479   -2.9346    2.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4107   -3.7849    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.1011    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -3.5115    1.9173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.5607    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.5269    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.8971    0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0839    2.3351    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.2002    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    4.5629    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    5.0678    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    6.3046    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    4.2202    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    2.8925    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    2.1304    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.4221   -1.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3736    0.0478   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -3.8362   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.5561   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.0595   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.7678   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.5761    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.6570    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.9938    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    0.2074   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.5589   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.0169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3288   -3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292    0.2862   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.5060    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    2.6276    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.3962    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.5104    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.2068   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    1.7290   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    0.7927   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    2.6225   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.8161    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -3.9397    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.9486    3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -3.4866    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -3.2732   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -3.9917    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -4.0489    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    0.4418    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    2.7946    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    5.2056    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    4.6479    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.2226   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.9368   -2.2467 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 23  2  0
 23 24  1  0
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 26 27  1  0
  5 28  1  0
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  4 31  1  0
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 32 41  1  0
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 41  3  1  0
 26  7  1  0
 39 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  6
  4 47  1  6
  5 48  1  1
  7 49  1  1
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 35 72  1  0
 38 73  1  0
 41 74  1  6
 42 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidate	Generator
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulphanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidate	Generator
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulphanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid	Generator

Chemical Formula

C₂₃H₃₃N₅O₁₂S₂

Average Mass

635.6600 Da

Monoisotopic Mass

635.15671 Da

IUPAC Name

(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-{[(2R,3S,4R)-6-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy}acetamide

Traditional Name

(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-{[(2R,3S,4R)-6-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy}acetamide

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@@H](OC1[C@H](O[C@@H]1OC(=C[C@@H](O)[C@@H]1O)C(=O)NCCSSCCNC(C)=O)C(N)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17?,18+,21-,22+/m1/s1

InChI Key

ZUCKJVVXVVOESY-ZSCLZSGASA-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 griseus	NPAtlas	12760682

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	-0.49	ALOGPS
logP	-4.5	ChemAxon
logS	-2.2	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	248.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	147.07 m³·mol⁻¹	ChemAxon
Polarizability	59.22 Å³	ChemAxon
Number of Rings	3	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

NPA011906

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-500359 M1 (NP0004613)

MOL for NP0004613 (A-500359 M1)

3D MOL for NP0004613 (A-500359 M1)

3D SDF for NP0004613 (A-500359 M1)

3D-SDF for NP0004613 (A-500359 M1)

PDB for NP0004613 (A-500359 M1)

3D PDB for NP0004613 (A-500359 M1)

SMILES for NP0004613 (A-500359 M1)

INCHI for NP0004613 (A-500359 M1)

Structure for NP0004613 (A-500359 M1)

3D Structure for NP0004613 (A-500359 M1)