NP-MRD: Showing NP-Card for Pseudouridimycin (NP0016715)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:37:03 UTC

Updated at

2021-07-15 17:23:28 UTC

NP-MRD ID

NP0016715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudouridimycin

Provided By

NPAtlas

Description

Pseudouridimycin is found in Unknown-fungus sp. Pseudouridimycin was first documented in 2017 (PMID: 28622509). Based on a literature review very few articles have been published on (2S)-2-(2-carbamimidamido-N-hydroxyacetamido)-N-{[(2R,3S,4R,5S)-5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104163D          

 60 61  0  0  0  0            999 V2000
    4.6905   -4.4997    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5772    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.7296    2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.4508    0.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -1.6193    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1429   -0.4841   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.3414    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.5822    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.1718    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.6805    0.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0703    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8669    0.7836    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.1313    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2467    0.5039    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.3209   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    0.9125    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7164    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8504    2.2450    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    1.9164    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    1.3426    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.5440    2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.8694   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2264   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7045   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5426   -1.9283   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3201   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.9279    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.5003   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.0585   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.3416   -1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2214    1.4385   -2.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    2.3570   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    3.2658   -1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    2.4686   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -4.6218    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -5.0995    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7896    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.8794   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.2531    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.2719    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.9140   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.1818    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5577   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.1024    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.8457    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.8309    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.3192   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307    0.7341   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    2.5613    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.4886   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7151   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.0307   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.1679   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.8934    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    0.8797   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    2.3658   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    4.0782   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.1754   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.8799   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.1936   -4.1712 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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 24 11  1  0  0  0  0
 20 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  1  0  0  0
 13 46  1  1  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  6  0  0  0
 23 51  1  0  0  0  0
 24 52  1  6  0  0  0
 25 53  1  0  0  0  0
 27 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    4.6905   -4.4997    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5772    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.7296    2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.4508    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.6193    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.4841   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.3414    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.5822    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.1718    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.6805    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0703    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8669    0.7836    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.1313    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2467    0.5039    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.3209   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    0.9125    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7164    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8504    2.2450    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    1.9164    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    1.3426    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.5440    2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.8694   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2264   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7045   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5426   -1.9283   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3201   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.9279    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.5003   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.0585   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.3416   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.4385   -2.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    2.3570   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    3.2658   -1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    2.4686   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -4.6218    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -5.0995    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7896    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.8794   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.2531    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.2719    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.9140   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.1818    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5577   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.1024    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.8457    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.8309    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.3192   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307    0.7341   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    2.5613    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.4886   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7151   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.0307   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.1679   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.8934    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    0.8797   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    2.3658   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    4.0782   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.1754   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.8799   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.1936   -4.1712 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 24 11  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  1
 13 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  6
 25 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
M  END


  Mrv1652306242104163D          

 60 61  0  0  0  0            999 V2000
    4.6905   -4.4997    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5772    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.7296    2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.4508    0.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -1.6193    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1429   -0.4841   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.3414    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.5822    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.1718    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.6805    0.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0703    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8669    0.7836    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.1313    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2467    0.5039    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.3209   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    0.9125    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7164    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8504    2.2450    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    1.9164    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    1.3426    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.5440    2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.8694   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2264   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7045   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5426   -1.9283   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3201   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.9279    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.5003   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.0585   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.3416   -1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2214    1.4385   -2.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    2.3570   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    3.2658   -1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    2.4686   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -4.6218    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -5.0995    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7896    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.8794   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.2531    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.2719    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.9140   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.1818    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5577   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.1024    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.8457    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.8309    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.3192   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307    0.7341   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    2.5613    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.4886   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7151   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.0307   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.1679   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.8934    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    0.8797   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    2.3658   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    4.0782   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.1754   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.8799   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.1936   -4.1712 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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 24 11  1  0  0  0  0
 20 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  6  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  1  0  0  0
 13 46  1  1  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 50  1  6  0  0  0
 23 51  1  0  0  0  0
 24 52  1  6  0  0  0
 25 53  1  0  0  0  0
 27 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016715

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1

> <INCHI_KEY>
XDEYHXABZOKKDZ-YFKLLHAASA-N

> <FORMULA>
C17H26N8O9

> <MOLECULAR_WEIGHT>
486.442

> <EXACT_MASS>
486.182274449

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.242855191189456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(diaminomethylidene)amino]-N-hydroxyacetamido}-N-{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediamide

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-6.953716872157875

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.6739801796163

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.292875053704422

> <JCHEM_PKA_STRONGEST_BASIC>
10.365911319117107

> <JCHEM_POLAR_SURFACE_AREA>
285.0199999999999

> <JCHEM_REFRACTIVITY>
108.99839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(diaminomethylidene)amino]-N-hydroxyacetamido}-N-{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    4.6905   -4.4997    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5772    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.7296    2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.4508    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.6193    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.4841   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.3414    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.5822    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.1718    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.6805    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0703    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8669    0.7836    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.1313    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2467    0.5039    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.3209   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    0.9125    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7164    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8504    2.2450    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    1.9164    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    1.3426    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.5440    2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.8694   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2264   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7045   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5426   -1.9283   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3201   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.9279    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.5003   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.0585   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.3416   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.4385   -2.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    2.3570   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    3.2658   -1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    2.4686   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -4.6218    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -5.0995    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7896    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.8794   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.2531    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.2719    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.9140   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.1818    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5577   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.1024    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.8457    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.8309    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.3192   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307    0.7341   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    2.5613    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.4886   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7151   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.0307   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.1679   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.8934    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    0.8797   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    2.3658   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    4.0782   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.1754   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.8799   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.1936   -4.1712 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 24 11  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  1
 13 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  6
 25 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0       4.691  -4.500   1.368  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.623  -3.577   1.496  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.797  -3.730   2.424  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.486  -2.451   0.550  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.249  -1.619   0.867  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.143  -0.484  -0.111  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.958   0.341   0.164  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.116   1.582   0.364  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.356  -0.172   0.216  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.483   0.681   0.485  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.788  -0.070   0.504  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.867   0.784   0.756  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.938  -0.131   0.631  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.247   0.504   0.761  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.272   0.321  -0.132  0.00  0.00           C+0
HETATM   16  N   UNK     0      -8.472   0.913   0.009  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.722   1.716   1.042  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.850   2.245   1.135  0.00  0.00           O+0
HETATM   19  N   UNK     0      -7.727   1.916   1.942  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.519   1.343   1.832  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.606   1.544   2.684  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.685  -0.869  -0.634  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.907  -2.226  -0.416  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.165  -0.705  -0.794  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.543  -1.928  -1.003  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.347   0.320  -0.076  0.00  0.00           N+0
HETATM   27  O   UNK     0       3.608   0.928   1.118  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.221   0.500  -1.155  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.979  -0.059  -2.252  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.419   1.342  -1.004  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.221   1.438  -2.202  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.102   2.357  -2.285  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.291   3.266  -1.223  0.00  0.00           N+0
HETATM   34  N   UNK     0       7.896   2.469  -3.449  0.00  0.00           N+0
HETATM   35  H   UNK     0       5.386  -4.622   2.137  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.832  -5.099   0.501  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.373  -1.790   0.512  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.375  -2.879  -0.467  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.334  -2.253   0.719  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.315  -1.272   1.911  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.068  -0.914  -1.133  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.511  -1.182   0.059  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.518   1.558  -0.185  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.362   1.102   1.521  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.822  -0.846   1.286  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.787  -0.831   1.500  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.136  -0.319  -0.988  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.231   0.734  -0.715  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.950   2.561   2.755  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.210  -0.489  -1.530  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.309  -2.715  -1.046  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.017  -0.031  -1.656  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.550  -2.168  -1.965  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.471   1.893   0.979  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.033   0.880  -0.191  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.154   2.366  -0.612  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.645   4.078  -1.113  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.060   3.175  -0.516  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.739   1.880  -3.643  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.620   3.194  -4.171  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   26   41                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   24   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   46                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   49                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20                                                            
CONECT   22   13   23   24   50                                             
CONECT   23   22   51                                                       
CONECT   24   22   25   11   52                                             
CONECT   25   24   53                                                       
CONECT   26    6   27   28                                                  
CONECT   27   26   54                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   55   56                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   57   58                                                  
CONECT   34   32   59   60                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   19                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   33                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
    4.6905   -4.4997    1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5772    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.7296    2.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.4508    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.6193    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.4841   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.3414    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.5822    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.1718    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.6805    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.0703    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8669    0.7836    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.1313    0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2467    0.5039    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717    0.3209   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    0.9125    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7164    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8504    2.2450    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272    1.9164    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    1.3426    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.5440    2.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.8694   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2264   -0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7045   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5426   -1.9283   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.3201   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.9279    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.5003   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.0585   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    1.3416   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.4385   -2.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    2.3570   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    3.2658   -1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    2.4686   -3.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -4.6218    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -5.0995    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7896    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.8794   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.2531    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.2719    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.9140   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.1818    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5577   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.1024    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.8457    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.8309    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.3192   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2307    0.7341   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    2.5613    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.4886   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -2.7151   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.0307   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.1679   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.8934    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    0.8797   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    2.3658   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    4.0782   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    3.1754   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.8799   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.1936   -4.1712 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 24 11  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  1
 13 46  1  1
 15 47  1  0
 16 48  1  0
 19 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  6
 25 53  1  0
 27 54  1  0
 30 55  1  0
 30 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-(2-Carbamimidamido-N-hydroxyacetamido)-N-{[(2R,3S,4R,5S)-5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediimidate	Generator
(1S)-1,4-Anhydro-5-((N-carbamimidoylglycyl-N2-hydroxy-L-glutaminyl)amino)-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-D-ribitol	MeSH

Chemical Formula

C₁₇H₂₆N₈O₉

Average Mass

486.4420 Da

Monoisotopic Mass

486.18227 Da

IUPAC Name

(2S)-2-{2-[(diaminomethylidene)amino]-N-hydroxyacetamido}-N-{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediamide

Traditional Name

(2S)-2-{2-[(diaminomethylidene)amino]-N-hydroxyacetamido}-N-{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl}pentanediamide

CAS Registry Number

Not Available

SMILES

NC(=O)CC[C@H](N(O)C(=O)CN=C(N)N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O

InChI Identifier

InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1

InChI Key

XDEYHXABZOKKDZ-YFKLLHAASA-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
Unknown-fungus sp.	NPAtlas	28622509

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	-2.6	ALOGPS
logP	-7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	285.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109 m³·mol⁻¹	ChemAxon
Polarizability	47.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002322

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59651398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72792467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maffioli SI, Zhang Y, Degen D, Carzaniga T, Del Gatto G, Serina S, Monciardini P, Mazzetti C, Guglierame P, Candiani G, Chiriac AI, Facchetti G, Kaltofen P, Sahl HG, Deho G, Donadio S, Ebright RH: Antibacterial Nucleoside-Analog Inhibitor of Bacterial RNA Polymerase. Cell. 2017 Jun 15;169(7):1240-1248.e23. doi: 10.1016/j.cell.2017.05.042. [PubMed:28622509 ]

Showing NP-Card for Pseudouridimycin (NP0016715)

MOL for NP0016715 (Pseudouridimycin)

3D MOL for NP0016715 (Pseudouridimycin)

3D SDF for NP0016715 (Pseudouridimycin)

3D-SDF for NP0016715 (Pseudouridimycin)

PDB for NP0016715 (Pseudouridimycin)

3D PDB for NP0016715 (Pseudouridimycin)

SMILES for NP0016715 (Pseudouridimycin)

INCHI for NP0016715 (Pseudouridimycin)

Structure for NP0016715 (Pseudouridimycin)

3D Structure for NP0016715 (Pseudouridimycin)