NP-MRD: Showing NP-Card for Pradimicin S (NP0022829)

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Record Information

Version

2.0

Created at

2021-01-06 07:59:49 UTC

Updated at

2021-07-15 17:40:06 UTC

NP-MRD ID

NP0022829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pradimicin S

Provided By

NPAtlas

Description

Pradimicin S is found in Actinomadura and Actinomadura spinosa AA0851. Pradimicin S was first documented in 1993 (PMID: 8267791). Based on a literature review very few articles have been published on (2S)-2-({[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

112118  0  0  0  0            999 V2000
    3.1498    2.3146    2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.5070    2.8672 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9942    0.0898    2.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8676   -0.1548    3.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7631   -1.5434    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.3275    3.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.5265    2.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1271   -0.0184    1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.7403    2.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7018   -1.3706    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.5902    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -3.2001   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -4.5249   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.6274   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -3.2963   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.6585   -3.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -4.5161   -3.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -4.8994   -4.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -5.2296   -5.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -6.0658   -3.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -6.6088   -2.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -6.5964   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.3701   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -0.8744   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.7615    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.4604    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.9044    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    2.0849    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.8415    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    2.4104    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.1879    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.8139   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    3.1921   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    2.8442   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    4.4736    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    5.1866   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139    6.3763    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4541    7.1409   -0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600    6.7310   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565    6.8313    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    6.1123    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    6.5794    3.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    4.9072    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    4.1131    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    4.4251    3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.1654    2.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2123    1.1032    3.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.8725    1.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2319   -2.2618    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -0.6270    1.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4491   -0.0709    0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.8552    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6156   -0.1341    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   -0.9223   -0.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9880   -0.2703    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0325   -0.0969    1.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.1937   -1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7779   -2.5414   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.6062   -2.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4136    0.7819   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.4714   -3.7359 S   0  0  2  0  0  6  0  0  0  0  0  0
    7.0562    2.8460   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.6749   -4.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.5751   -4.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -1.0219   -1.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1025   -0.1397   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    1.9953    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.5802    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    3.3126    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    1.9236    3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.2775    3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    0.5584    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -2.3350    3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.6838    5.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.6245    4.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.4590    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -1.5456    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.0483    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -4.5084   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -5.3370   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -4.7626   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -5.2162   -2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -4.0666   -4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -5.5187   -5.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -6.1614   -5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -4.4349   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -6.8649   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -1.0626   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    2.4716    3.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    1.1857   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190    4.8023   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8542    7.3607   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2570    6.8982   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3222    5.6879   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    7.7678    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    6.2348    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.4110    3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.8560    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.4120    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.6444    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.6405    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -1.8656    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -1.8908    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -0.8344   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    0.7533   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026    0.3676    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.6469   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345   -2.9533   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.0012   -3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1190   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.0493   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.3042   -2.7314 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
  4  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  2  0  0  0  0
 61 63  2  0  0  0  0
 61 64  1  0  0  0  0
 59 65  1  0  0  0  0
 65 66  1  0  0  0  0
 50  3  1  0  0  0  0
 65 52  1  0  0  0  0
 46  9  1  0  0  0  0
 25 10  1  0  0  0  0
 31 26  1  0  0  0  0
 43 35  1  0  0  0  0
 44 29  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  0  0  0  0
  3 71  1  1  0  0  0
  4 72  1  1  0  0  0
  5 73  1  0  0  0  0
  5 74  1  0  0  0  0
  5 75  1  0  0  0  0
  7 76  1  1  0  0  0
  9 77  1  1  0  0  0
 11 78  1  0  0  0  0
 13 79  1  0  0  0  0
 13 80  1  0  0  0  0
 13 81  1  0  0  0  0
 17 82  1  0  0  0  0
 18 83  1  6  0  0  0
 19 84  1  0  0  0  0
 19 85  1  0  0  0  0
 19 86  1  0  0  0  0
 22 87  1  0  0  0  0
 24 88  1  0  0  0  0
 28 89  1  0  0  0  0
 32 90  1  0  0  0  0
 36 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 40 95  1  0  0  0  0
 42 96  1  0  0  0  0
 46 97  1  1  0  0  0
 47 98  1  0  0  0  0
 48 99  1  6  0  0  0
 49100  1  0  0  0  0
 50101  1  1  0  0  0
 52102  1  1  0  0  0
 54103  1  1  0  0  0
 55104  1  0  0  0  0
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 56106  1  0  0  0  0
 57107  1  6  0  0  0
 58108  1  0  0  0  0
 59109  1  6  0  0  0
 64110  1  0  0  0  0
 65111  1  1  0  0  0
 66112  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    3.1498    2.3146    2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.5070    2.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    0.0898    2.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8676   -0.1548    3.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7631   -1.5434    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.3275    3.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.5265    2.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1271   -0.0184    1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.7403    2.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7018   -1.3706    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.5902    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -3.2001   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -4.5249   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.6274   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -3.2963   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.6585   -3.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -4.5161   -3.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -4.8994   -4.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -5.2296   -5.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -6.0658   -3.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -6.6088   -2.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -6.5964   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.3701   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108113D          

112118  0  0  0  0            999 V2000
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    8.0843    0.1190   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.0493   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.3042   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C([H])=C3C(=O)C4=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C4C(=O)C3=C1O[H])[C@]([H])(O[H])[C@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@]2([H])O[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N2O22S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65-66(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20+,26-,29-,30+,33+,34-,35+,36-,37-,40-,41-/m0/s1

> <INCHI_KEY>
RTZKJDOHYVQXGI-BUULAXQMSA-N

> <FORMULA>
C41H46N2O22S

> <MOLECULAR_WEIGHT>
950.87

> <EXACT_MASS>
950.226292303

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
93.27326425035483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.15686851633913382

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7360694572510442

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9152267713489701

> <JCHEM_PKA_STRONGEST_BASIC>
8.996703637179138

> <JCHEM_POLAR_SURFACE_AREA>
384.16

> <JCHEM_REFRACTIVITY>
218.9979

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    3.1498    2.3146    2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.5070    2.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    0.0898    2.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8676   -0.1548    3.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7631   -1.5434    4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.3275    3.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.5265    2.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1271   -0.0184    1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.7403    2.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7018   -1.3706    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.5902    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -3.2001   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -4.5249   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.6274   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -3.2963   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -2.6585   -3.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -4.5161   -3.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -4.8994   -4.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8521   -5.2296   -5.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -6.0658   -3.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -6.6088   -2.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -6.5964   -4.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.3701   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -0.8744   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.7615    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.4604    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.9044    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    2.0849    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.8415    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    2.4104    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.1879    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.8139   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    3.1921   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    2.8442   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    4.4736    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    5.1866   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139    6.3763    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4541    7.1409   -0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600    6.7310   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565    6.8313    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    6.1123    2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    6.5794    3.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    4.9072    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    4.1131    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    4.4251    3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.1654    2.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2123    1.1032    3.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.8725    1.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2319   -2.2618    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -0.6270    1.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4491   -0.0709    0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.8552    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6156   -0.1341    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   -0.9223   -0.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9880   -0.2703    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -0.0969    1.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.1937   -1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7779   -2.5414   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.6062   -2.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4136    0.7819   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.4714   -3.7359 S   0  0  2  0  0  6  0  0  0  0  0  0
    7.0562    2.8460   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.6749   -4.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.5751   -4.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -1.0219   -1.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1025   -0.1397   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    1.9953    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.5802    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    3.3126    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    1.9236    3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.2775    3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    0.5584    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -2.3350    3.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.6838    5.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6618   -1.5456    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.0483    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -4.5084   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3884   -6.8649   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3983    1.1857   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8542    7.3607   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3882    7.7678    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    6.2348    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.4110    3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    1.8560    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.4120    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.6444    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.6405    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -1.8656    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -1.8908    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -0.8344   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    0.7533   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026    0.3676    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.6469   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345   -2.9533   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.0012   -3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.1190   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.0493   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.3042   -2.7314 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 18 19  1  0
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 20 21  2  0
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 14 23  1  0
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 61 60  1  1
 61 62  2  0
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 48 99  1  6
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 52102  1  1
 54103  1  1
 55104  1  0
 55105  1  0
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 65111  1  1
 66112  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       3.150   2.315   2.373  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.164   1.507   2.867  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.994   0.090   2.948  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.868  -0.155   3.898  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.763  -1.543   4.434  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.703   0.328   3.305  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.291  -0.527   2.280  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.127  -0.018   1.737  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.023  -0.740   2.113  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.702  -1.371   0.947  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.197  -2.590   0.568  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.722  -3.200  -0.541  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.116  -4.525  -0.874  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.735  -2.627  -1.281  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.275  -3.296  -2.448  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.233  -2.659  -3.062  0.00  0.00           O+0
HETATM   17  N   UNK     0      -2.961  -4.516  -3.054  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.740  -4.899  -4.266  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.852  -5.230  -5.415  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.595  -6.066  -3.921  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.615  -6.609  -2.786  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.424  -6.596  -4.899  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.258  -1.370  -0.889  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.237  -0.874  -1.639  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.726  -0.762   0.229  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.335   0.460   0.779  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.850   0.904   2.016  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.309   2.085   2.527  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.236   2.841   1.856  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.715   2.410   0.644  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.250   1.188   0.092  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.738   0.814  -1.103  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.683   3.192  -0.077  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.148   2.844  -1.180  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.155   4.474   0.511  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.078   5.187  -0.221  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.514   6.376   0.318  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.454   7.141  -0.391  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.960   6.731  -1.632  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.056   6.831   1.520  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.119   6.112   2.269  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.680   6.579   3.452  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.673   4.907   1.730  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.699   4.113   2.449  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.204   4.425   3.562  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.913   0.165   2.865  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.212   1.103   3.638  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.365  -0.873   1.331  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.232  -2.262   1.022  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.765  -0.627   1.696  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.449  -0.071   0.605  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.414  -0.855   0.047  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.616  -0.134   0.201  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.709  -0.922  -0.173  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.988  -0.270   0.266  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.033  -0.097   1.649  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.651  -1.194  -1.666  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.778  -2.541  -1.947  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.357  -0.606  -2.226  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.414   0.782  -2.232  0.00  0.00           O+0
HETATM   61  S   UNK     0       6.451   1.471  -3.736  0.00  0.00           S+0
HETATM   62  O   UNK     0       7.056   2.846  -3.615  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.055   1.675  -4.244  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.304   0.575  -4.872  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.161  -1.022  -1.427  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.103  -0.140  -1.769  0.00  0.00           O+0
HETATM   67  H   UNK     0       2.575   1.995   1.521  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.430   2.580   3.199  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.605   3.313   2.091  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.612   1.924   3.711  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.919  -0.278   3.506  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.045   0.558   4.763  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.811  -2.335   3.692  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.505  -1.684   5.268  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.769  -1.625   4.940  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.984  -1.459   2.848  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.662  -1.546   2.795  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.387  -3.048   1.167  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.519  -4.508  -1.798  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.830  -5.337  -0.726  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.315  -4.763  -0.087  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.281  -5.216  -2.822  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.417  -4.067  -4.477  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.844  -5.519  -5.036  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.265  -6.161  -5.899  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.805  -4.435  -6.175  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.388  -6.865  -4.696  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.776  -1.063  -2.411  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.955   2.472   3.492  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.398   1.186  -1.721  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.419   4.802  -1.163  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.854   7.361  -1.834  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.257   6.898  -2.475  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.322   5.688  -1.642  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.388   7.768   1.960  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.054   6.235   4.087  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.537  -0.411   3.596  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.868   1.856   3.113  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.191  -0.412   0.303  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.119  -2.644   0.803  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.279  -1.641   1.806  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.515  -1.866   0.496  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.610  -1.891   0.346  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.888  -0.834  -0.045  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.103   0.753  -0.177  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.203   0.368   1.964  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.484  -0.647  -2.134  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.235  -2.953  -1.171  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.259  -1.001  -3.252  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.084   0.119  -4.472  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.816  -2.049  -1.681  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.932  -0.304  -2.731  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70                                                  
CONECT    3    2    4   50   71                                             
CONECT    4    3    5    6   72                                             
CONECT    5    4   73   74   75                                             
CONECT    6    4    7                                                       
CONECT    7    6    8   48   76                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   46   77                                             
CONECT   10    9   11   25                                                  
CONECT   11   10   12   78                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   79   80   81                                             
CONECT   14   12   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   82                                                  
CONECT   18   17   19   20   83                                             
CONECT   19   18   84   85   86                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   87                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23   88                                                       
CONECT   25   23   26   10                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   89                                                  
CONECT   29   28   30   44                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   90                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   92   93   94                                             
CONECT   40   37   41   95                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   96                                                       
CONECT   43   41   44   35                                                  
CONECT   44   43   45   29                                                  
CONECT   45   44                                                            
CONECT   46   27   47    9   97                                             
CONECT   47   46   98                                                       
CONECT   48    7   49   50   99                                             
CONECT   49   48  100                                                       
CONECT   50   48   51    3  101                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   65  102                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   57  103                                             
CONECT   55   54   56  104  105                                             
CONECT   56   55  106                                                       
CONECT   57   54   58   59  107                                             
CONECT   58   57  108                                                       
CONECT   59   57   60   65  109                                             
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61  110                                                       
CONECT   65   59   66   52  111                                             
CONECT   66   65  112                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    5                                                            
CONECT   76    7                                                            
CONECT   77    9                                                            
CONECT   78   11                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   22                                                            
CONECT   88   24                                                            
CONECT   89   28                                                            
CONECT   90   32                                                            
CONECT   91   36                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   52                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
CONECT  108   58                                                            
CONECT  109   59                                                            
CONECT  110   64                                                            
CONECT  111   65                                                            
CONECT  112   66                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  236    0
END

RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    3.1498    2.3146    2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.5070    2.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
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 66112  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoate	Generator
(2S)-2-({[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoate	Generator
(2S)-2-({[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoic acid	Generator

Chemical Formula

C₄₁H₄₆N₂O₂₂S

Average Mass

950.8700 Da

Monoisotopic Mass

950.22629 Da

IUPAC Name

(2S)-2-{[(10R,11S)-10-{[(2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@@H](O)C3=C(C(O)=C4C(=O)C5=CC(OC)=CC(O)=C5C(=O)C4=C3)C3=C(O)C(C(=O)N[C@@H](C)C(O)=O)=C(C)C=C23)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1O

InChI Identifier

InChI=1S/C41H46N2O22S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65-66(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20+,26-,29-,30+,33+,34-,35+,36-,37-,40-,41-/m0/s1

InChI Key

RTZKJDOHYVQXGI-BUULAXQMSA-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
Actinomadura	NPAtlas	8267791
Actinomadura spinosa AA0851	Bacteria	KNApSAcK

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	0.66	ALOGPS
logP	0.16	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	384.16 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	219 m³·mol⁻¹	ChemAxon
Polarizability	93.27 Å³	ChemAxon
Number of Rings	7	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

NPA020611

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saitoh K, Tsuno T, Kakushima M, Hatori M, Furumai T, Oki T: Pradimicin S, a new pradimicin analog. II. Isolation and structure elucidation. J Antibiot (Tokyo). 1993 Mar;46(3):406-11. doi: 10.7164/antibiotics.46.406. [PubMed:8267791 ]

Showing NP-Card for Pradimicin S (NP0022829)

MOL for NP0022829 (Pradimicin S)

3D MOL for NP0022829 (Pradimicin S)

3D SDF for NP0022829 (Pradimicin S)

3D-SDF for NP0022829 (Pradimicin S)

PDB for NP0022829 (Pradimicin S)

3D PDB for NP0022829 (Pradimicin S)

SMILES for NP0022829 (Pradimicin S)

INCHI for NP0022829 (Pradimicin S)

Structure for NP0022829 (Pradimicin S)

3D Structure for NP0022829 (Pradimicin S)