NP-MRD: Showing NP-Card for Mycothiol (NP0022723)

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Record Information

Version

1.0

Created at

2021-01-06 07:54:19 UTC

Updated at

2021-07-15 17:39:48 UTC

NP-MRD ID

NP0022723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycothiol

Provided By

NPAtlas

Description

(2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Mycothiol is found in Microbacterium bovis, Mycobacterium, Mycobacterium thuberculosis and Theonella swinhoei. It was first documented in 1994 (PMID: 8076641). Based on a literature review very few articles have been published on (2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 86 89  0  0  0  0            999 V2000
    1.3967   -6.3264    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -5.1152    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -5.2185    3.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -3.8460    1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.6065    2.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6016   -1.8623    2.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3044   -1.3598    0.9511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.1101    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9947    0.3541   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3884   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.1646   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.5885   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4505   -3.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.7069   -3.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.3791   -3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.8761   -5.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.6371   -3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.3495   -3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.8858   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.9250   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0349   -1.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8837    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.4693    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.6174    2.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -0.0455    2.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3813    0.9196    1.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5673    1.2952    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.9257   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8272   -0.0127   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4831   -1.2503   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.1310   -2.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6009   -0.8531   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.2577   -2.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4690    1.1946   -3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    1.9271   -2.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5511    1.1507   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    2.1688   -1.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5756    3.1517   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.0631    1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    2.6901    2.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1626    2.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4686    4.7244    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.9534    3.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5617    2.5578    4.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.5525    3.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5703    0.5925    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -7.2252    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -6.2134    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -6.5150    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -3.7475    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.9533    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -0.9838    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -2.5171    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.7874    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.4421   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.8580   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    3.2568   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    2.0610   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -1.7510   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -0.5908   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -2.1451   -4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -2.6799   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -1.4692   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -2.4569   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0963    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.9099    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.4063    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    0.3832   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.4139   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -1.5352    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.6212   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.7996   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.8094   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    0.7879   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    2.9330   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.8773   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.6179   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    3.5950   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    2.5955    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    4.6349    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    4.3743    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    4.6522    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.9635    4.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    2.2925    4.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.0714    4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2317    4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 21  9  1  0  0  0  0
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 21 14  1  0  0  0  0
 37 28  1  0  0  0  0
  1 47  1  0  0  0  0
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  4 50  1  0  0  0  0
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  8 54  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    1.3967   -6.3264    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -5.1152    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -5.2185    3.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -3.8460    1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.6065    2.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6016   -1.8623    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.3598    0.9511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.1101    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    0.3541   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3884   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.1646   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.5885   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4505   -3.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.7069   -3.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.3791   -3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.8761   -5.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.6371   -3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.3495   -3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.8858   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.9250   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0349   -1.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8837    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.4693    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.6174    2.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -0.0455    2.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3813    0.9196    1.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5673    1.2952    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.9257   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8272   -0.0127   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4831   -1.2503   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.1310   -2.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6009   -0.8531   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.2577   -2.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4690    1.1946   -3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    1.9271   -2.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5617    2.5578    4.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5703    0.5925    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3949   -0.4421   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4441    3.2568   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    2.0610   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -1.7510   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -0.5908   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -2.1451   -4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -2.6799   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -1.4692   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -2.4569   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0963    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.9099    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.4063    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    0.3832   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.4139   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -1.5352    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.6212   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.7996   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.8094   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    0.7879   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    2.9330   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.8773   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.6179   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    3.5950   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    2.5955    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    4.6349    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    4.3743    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    4.6522    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.9635    4.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    2.2925    4.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.0714    4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2317    4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 21  9  1  0
 45 25  1  0
 21 14  1  0
 37 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  6
 28 68  1  6
 29 69  1  1
 30 70  1  0
 31 71  1  1
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 37 77  1  6
 38 78  1  0
 40 79  1  6
 41 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  1
 44 84  1  0
 45 85  1  1
 46 86  1  0
M  END


  Mrv1652307042108103D          

 86 89  0  0  0  0            999 V2000
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    1.3025   -5.1152    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -5.2185    3.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -3.8460    1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.6065    2.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6016   -1.8623    2.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3044   -1.3598    0.9511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.1101    0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9947    0.3541   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3884   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.1646   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.5885   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4505   -3.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.7069   -3.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3495    0.8761   -5.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0782   -0.8858   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.9250   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0349   -1.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6592    0.9257   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8272   -0.0127   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7898    2.0631    1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    2.6901    2.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4686    4.7244    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1804    0.5525    3.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5703    0.5925    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7637   -6.2134    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -6.5150    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3713   -0.0963    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.9099    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9038   -0.2317    4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 12 13  2  0  0  0  0
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  5 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21  9  1  0  0  0  0
 45 25  1  0  0  0  0
 21 14  1  0  0  0  0
 37 28  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  1  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  6  0  0  0
 28 68  1  6  0  0  0
 29 69  1  1  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 33 73  1  1  0  0  0
 34 74  1  0  0  0  0
 35 75  1  6  0  0  0
 36 76  1  0  0  0  0
 37 77  1  6  0  0  0
 38 78  1  0  0  0  0
 40 79  1  6  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  1  0  0  0
 44 84  1  0  0  0  0
 45 85  1  1  0  0  0
 46 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC([H])([H])C2=C(C(=O)N3N2C(=C(C3=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15-,16+,17-,18-,19+,20-,21+,22+,23-,27+/m0/s1

> <INCHI_KEY>
DUKFQTJTBSIGQL-ZFHOMJCASA-N

> <FORMULA>
C27H40N4O14S

> <MOLECULAR_WEIGHT>
676.69

> <EXACT_MASS>
676.226173158

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.16495444160536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-6.114478817666667

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.279981728961943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631778679536634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634043980349281

> <JCHEM_POLAR_SURFACE_AREA>
279.11999999999995

> <JCHEM_REFRACTIVITY>
156.65570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    1.3967   -6.3264    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -5.1152    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -5.2185    3.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -3.8460    1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.6065    2.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6016   -1.8623    2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.3598    0.9511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.1101    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    0.3541   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3884   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.1646   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.5885   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4505   -3.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.7069   -3.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.3791   -3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.8761   -5.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.6371   -3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.3495   -3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.8858   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.9250   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0349   -1.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8837    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.4693    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.6174    2.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -0.0455    2.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3813    0.9196    1.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5673    1.2952    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.9257   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8272   -0.0127   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4831   -1.2503   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.1310   -2.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6009   -0.8531   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.2577   -2.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4690    1.1946   -3.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    1.9271   -2.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5511    1.1507   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    2.1688   -1.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5756    3.1517   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    2.0631    1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    2.6901    2.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1626    2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    4.7244    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.9534    3.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5617    2.5578    4.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.5525    3.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5703    0.5925    3.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -7.2252    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -6.2134    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -6.5150    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -3.7475    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.9533    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -0.9838    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -2.5171    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.7874    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.4421   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.8580   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    3.2568   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    2.0610   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -1.7510   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -0.5908   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -2.1451   -4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -2.6799   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -1.4692   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -2.4569   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0963    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.9099    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.4063    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    0.3832   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.4139   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -1.5352    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.6212   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.7996   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    1.8094   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    0.7879   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    2.9330   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.8773   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.6179   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    3.5950   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    2.5955    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    4.6349    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    4.3743    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    4.6522    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.9635    4.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    2.2925    4.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.0714    4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.2317    4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 21  9  1  0
 45 25  1  0
 21 14  1  0
 37 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  6
 28 68  1  6
 29 69  1  1
 30 70  1  0
 31 71  1  1
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 37 77  1  6
 38 78  1  0
 40 79  1  6
 41 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  1
 44 84  1  0
 45 85  1  1
 46 86  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.397  -6.326   1.484  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.303  -5.115   2.330  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.132  -5.218   3.560  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.410  -3.846   1.721  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.328  -2.607   2.485  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.602  -1.862   2.500  0.00  0.00           C+0
HETATM    7  S   UNK     0       3.304  -1.360   0.951  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.482  -0.110   0.067  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.995   0.354  -1.226  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.345   1.388  -1.905  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.137   2.165  -1.465  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.021   1.589  -3.068  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.737   2.450  -3.964  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.035   0.707  -3.082  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.037   0.379  -3.897  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.349   0.876  -5.031  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.730  -0.637  -3.300  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.935  -1.349  -3.819  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.078  -0.886  -2.093  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.490  -1.925  -1.116  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.018  -0.035  -1.973  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.086  -1.884   2.226  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.747  -2.469   1.442  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.283  -0.617   2.754  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.588  -0.046   2.420  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.381   0.920   1.267  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.567   1.295   0.657  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.659   0.926  -0.682  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.827  -0.013  -0.794  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.483  -1.250  -0.253  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.421  -0.131  -2.156  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.601  -0.853  -3.024  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.714   1.258  -2.681  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.469   1.195  -3.849  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.378   1.927  -2.878  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.551   1.151  -3.662  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.808   2.169  -1.496  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.576   3.152  -0.851  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.790   2.063   1.772  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.723   2.690   2.595  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.429   4.163   2.763  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.469   4.724   1.473  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.657   1.953   3.930  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.562   2.558   4.788  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.180   0.553   3.638  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.570   0.593   3.625  0.00  0.00           O+0
HETATM   47  H   UNK     0       0.991  -7.225   2.039  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.764  -6.213   0.574  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.455  -6.515   1.169  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.554  -3.748   0.691  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.206  -2.953   3.601  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.480  -0.984   3.197  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.337  -2.517   3.077  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.323   0.787   0.766  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.395  -0.442  -0.081  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.796   1.858  -0.483  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.444   3.257  -1.459  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.410   2.061  -2.290  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.577  -1.751  -3.014  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.537  -0.591  -4.401  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.624  -2.145  -4.526  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.703  -2.680  -1.064  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.849  -1.469  -0.194  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.398  -2.457  -1.562  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.371  -0.096   3.375  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.205  -0.910   2.095  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.697   0.406   0.570  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.755   0.383  -1.036  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.631   0.414  -0.128  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.126  -1.535   0.445  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.424  -0.621  -2.023  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.922  -1.800  -2.970  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.236   1.809  -1.869  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.340   0.788  -3.574  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.568   2.933  -3.316  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.042   0.877  -4.472  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.805   2.618  -1.643  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.188   3.595  -1.503  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.752   2.595   2.241  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.271   4.635   3.317  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.444   4.374   3.191  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.429   4.652   1.182  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.631   1.964   4.297  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.495   2.293   4.608  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.866  -0.071   4.520  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.904  -0.232   4.051  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6   22   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   56   57   58                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   62   63   64                                             
CONECT   21   19    9   14                                                  
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   65                                                  
CONECT   25   24   26   45   66                                             
CONECT   26   25   27   39   67                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   37   68                                             
CONECT   29   28   30   31   69                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   33   71                                             
CONECT   32   31   72                                                       
CONECT   33   31   34   35   73                                             
CONECT   34   33   74                                                       
CONECT   35   33   36   37   75                                             
CONECT   36   35   76                                                       
CONECT   37   35   38   28   77                                             
CONECT   38   37   78                                                       
CONECT   39   26   40                                                       
CONECT   40   39   41   43   79                                             
CONECT   41   40   42   80   81                                             
CONECT   42   41   82                                                       
CONECT   43   40   44   45   83                                             
CONECT   44   43   84                                                       
CONECT   45   43   46   25   85                                             
CONECT   46   45   86                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   46                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidate	Generator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidate	Generator
(2R)-N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidic acid	Generator

Chemical Formula

C₂₇H₄₀N₄O₁₄S

Average Mass

676.6900 Da

Monoisotopic Mass

676.22617 Da

IUPAC Name

(2R)-N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

Traditional Name

(2R)-N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,27?/m0/s1

InChI Key

DUKFQTJTBSIGQL-ZFHOMJCASA-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
Microbacterium bovis	Bacteria	KNApSAcK
Mycobacterium	NPAtlas	8076641
Mycobacterium thuberculosis	Bacteria	KNApSAcK
Theonella swinhoei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Pyrazolopyrazole
Cyclohexanol
Pyrazolinone
Oxane
Monosaccharide
Cyclitol or derivatives
Heteroaromatic compound
Vinylogous amide
Pyrazole
Cyclic alcohol
Azole
Secondary alcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-6.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	279.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.66 m³·mol⁻¹	ChemAxon
Polarizability	66.16 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

NPA001269

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Spies HS, Steenkamp DJ: Thiols of intracellular pathogens. Identification of ovothiol A in Leishmania donovani and structural analysis of a novel thiol from Mycobacterium bovis. Eur J Biochem. 1994 Aug 15;224(1):203-13. doi: 10.1111/j.1432-1033.1994.tb20013.x. [PubMed:8076641 ]

Showing NP-Card for Mycothiol (NP0022723)

MOL for NP0022723 (Mycothiol)

3D MOL for NP0022723 (Mycothiol)

3D SDF for NP0022723 (Mycothiol)

3D-SDF for NP0022723 (Mycothiol)

PDB for NP0022723 (Mycothiol)

3D PDB for NP0022723 (Mycothiol)

SMILES for NP0022723 (Mycothiol)

INCHI for NP0022723 (Mycothiol)

Structure for NP0022723 (Mycothiol)

3D Structure for NP0022723 (Mycothiol)