NP-MRD: Showing NP-Card for Belactosin C (NP0003212)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:56 UTC

Updated at

2021-07-15 16:45:48 UTC

NP-MRD ID

NP0003212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Belactosin C

Provided By

NPAtlas

Description

(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-5-({[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl](hydroxy)methylidene}amino)pentanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Belactosin C is found in Streptomyces sp. It was first documented in 2000 (PMID: 10724015). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-5-({[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl](hydroxy)methylidene}amino)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 52 52  0  0  0  0            999 V2000
   -6.5789    1.4819    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    1.0318    0.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.0064    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8849    0.5140    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.3490   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9185   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.7628   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.8841   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.7877    0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976   -1.7449    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6613    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.8021   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.7603    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8617   -1.8309   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1962   -1.7964    0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4767   -0.5425    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    0.6404    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6886   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.2948   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.0079   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0973    2.3000   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.0422   -0.9612 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.7297   -0.6236    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.2977    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.6859    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    1.0318    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.5950    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    1.1749    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.9173   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944    0.5795   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -0.8703    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3008    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.8158    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.4118    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3552   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4338    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.8715   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.6017    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.7745    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.7627   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.9636   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.6508    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.0563   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.4726    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5828    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.9403   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.9103   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.9009   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.4188   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    3.8814   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.2805   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -2.6036    2.1765 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9  5  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  6  0  0  0
  9 36  1  1  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  0  0  0  0
 20 46  1  6  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -6.5789    1.4819    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    1.0318    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.0064    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8849    0.5140    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.3490   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9185   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.7628   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.8841   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.7877    0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976   -1.7449    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6613    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.8021   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.7603    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.8309   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.7964    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5425    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    0.6404    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6886   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.2948   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.0079   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0973    2.3000   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.0422   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -0.6236    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.2977    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.6859    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    1.0318    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.5950    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    1.1749    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.9173   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944    0.5795   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -0.8703    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3008    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.8158    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.4118    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3552   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4338    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.8715   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.6017    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.7745    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.7627   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.9636   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.6508    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.0563   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.4726    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5828    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.9403   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.9103   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.9009   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.4188   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    3.8814   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.2805   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -2.6036    2.1765 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 20 21  1  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
  9  5  1  0
  1 26  1  0
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  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
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  5 35  1  6
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 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
M  END


  Mrv1652306242117463D          

 52 52  0  0  0  0            999 V2000
   -6.5789    1.4819    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    1.0318    0.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5601    0.0064    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8849    0.5140    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.3490   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9185   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.7628   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.8841   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.7877    0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976   -1.7449    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6613    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.8021   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.7603    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8617   -1.8309   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1962   -1.7964    0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4767   -0.5425    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    0.6404    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6886   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.2948   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.0079   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0973    2.3000   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.0422   -0.9612 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.7297   -0.6236    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.2977    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.6859    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    1.0318    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.5950    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1823   -0.8703    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3008    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.8158    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.4118    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3552   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4338    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.8715   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.6017    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.7745    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.7627   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.9636   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.6508    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.0563   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.4726    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5828    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.9403   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.9103   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.9009   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.4188   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    3.8814   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.2805   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -2.6036    2.1765 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  9  5  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  6  0  0  0
  9 36  1  1  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  0  0  0  0
 20 46  1  6  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003212

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O6/c1-4-8(2)11-12(25-16(11)24)14(21)18-7-5-6-10(15(22)23)19-13(20)9(3)17/h8-12H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t8-,9-,10-,11-,12+/m0/s1

> <INCHI_KEY>
ZFCGPWGFGUDLHO-UHFZAUJKSA-N

> <FORMULA>
C16H27N3O6

> <MOLECULAR_WEIGHT>
357.407

> <EXACT_MASS>
357.189985601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.129904037475484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-5-{[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl]formamido}pentanoic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.6438842967474225

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.220008784836882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4054510471815793

> <JCHEM_PKA_STRONGEST_BASIC>
8.38856190753922

> <JCHEM_POLAR_SURFACE_AREA>
147.82

> <JCHEM_REFRACTIVITY>
87.01409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-5-{[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl]formamido}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -6.5789    1.4819    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    1.0318    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.0064    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8849    0.5140    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.3490   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9185   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.7628   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.8841   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.7877    0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976   -1.7449    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6613    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.8021   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.7603    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.8309   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.7964    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5425    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    0.6404    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6886   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.2948   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.0079   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0973    2.3000   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.0422   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -0.6236    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.2977    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.6859    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    1.0318    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.5950    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    1.1749    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.9173   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944    0.5795   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -0.8703    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3008    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.8158    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.4118    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3552   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4338    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.8715   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.6017    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.7745    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.7627   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.9636   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.6508    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.0563   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.4726    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5828    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.9403   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.9103   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.9009   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.4188   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    3.8814   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.2805   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -2.6036    2.1765 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
  9  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  6
  9 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  1
 17 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.579   1.482   1.188  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.479   1.032   0.284  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.560   0.006   0.913  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.885   0.514   2.143  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.507  -0.349  -0.116  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.998  -0.919  -1.373  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.879  -0.763  -2.255  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.991  -1.884  -1.283  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.030  -1.788   0.123  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.698  -1.745   0.774  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.628  -1.661   2.015  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.555  -1.802  -0.060  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.748  -1.760   0.578  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.862  -1.831  -0.458  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.196  -1.796   0.200  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.477  -0.543   0.999  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.457   0.640   0.209  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.780   0.689  -1.148  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.134  -0.295  -1.817  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.705   2.008  -1.883  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.097   2.300  -2.423  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.278   3.042  -0.961  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.730  -0.624   1.768  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.592   0.298   1.655  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.015  -1.686   2.631  0.00  0.00           O+0
HETATM   26  H   UNK     0      -7.530   1.032   0.837  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.738   2.595   1.133  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.376   1.175   2.236  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.877   1.917  -0.056  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.894   0.580  -0.636  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.182  -0.870   1.176  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.850  -0.301   2.892  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.820   0.816   1.954  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.383   1.412   2.592  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.676   0.355  -0.189  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.777  -2.434   0.616  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.624  -1.871  -1.090  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.812  -2.602   1.272  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.761  -0.775   1.116  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.716  -2.763  -1.026  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.699  -0.964  -1.122  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.211  -2.651   0.955  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.012  -2.056  -0.489  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.632  -0.473   1.792  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.181   1.583   0.641  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.014   1.940  -2.733  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.885   1.910  -1.751  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.198   1.901  -3.437  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.162   3.419  -2.498  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.022   3.881  -1.504  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.062   3.281  -0.333  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.081  -2.604   2.176  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4    5   31                                             
CONECT    4    3   32   33   34                                             
CONECT    5    3    6    9   35                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10    5   36                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14   38   39                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   15   17   23   44                                             
CONECT   17   16   18   45                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   46                                             
CONECT   21   20   47   48   49                                             
CONECT   22   20   50   51                                                  
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   52                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   25                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
   -6.5789    1.4819    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    1.0318    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    0.0064    0.9131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8849    0.5140    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.3490   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9983   -0.9185   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.7628   -2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.8841   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -1.7877    0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976   -1.7449    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.6613    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.8021   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.7603    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.8309   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.7964    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5425    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    0.6404    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6886   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.2948   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.0079   -1.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0973    2.3000   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.0422   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -0.6236    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.2977    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.6859    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299    1.0318    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.5950    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759    1.1749    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.9173   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944    0.5795   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -0.8703    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3008    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.8158    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.4118    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.3552   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -2.4338    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.8715   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.6017    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.7745    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -2.7627   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.9636   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.6508    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -2.0563   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.4726    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5828    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.9403   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.9103   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.9009   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    3.4188   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    3.8814   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.2805   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -2.6036    2.1765 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
  9  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  6
  9 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  1
 17 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-5-({[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl](hydroxy)methylidene}amino)pentanoate	Generator

Chemical Formula

C₁₆H₂₇N₃O₆

Average Mass

357.4070 Da

Monoisotopic Mass

357.18999 Da

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-5-{[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl]formamido}pentanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-5-{[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetan-2-yl]formamido}pentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(O)=O

InChI Identifier

InChI=1S/C16H27N3O6/c1-4-8(2)11-12(25-16(11)24)14(21)18-7-5-6-10(15(22)23)19-13(20)9(3)17/h8-12H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t8-,9-,10-,11-,12+/m0/s1

InChI Key

ZFCGPWGFGUDLHO-UHFZAUJKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	10724015

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Beta_propiolactone
Secondary carboxylic acid amide
Carboxylic acid ester
Oxetane
Carboxamide group
Lactone
Amino acid
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-2.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.01 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010752

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8841384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai A, Hasegawa A, Ochiai K, Yamashita Y, Mizukami T: Belactosin A, a novel antitumor antibiotic acting on cyclin/CDK mediated cell cycle regulation, produced by Streptomyces sp. J Antibiot (Tokyo). 2000 Jan;53(1):81-3. doi: 10.7164/antibiotics.53.81. [PubMed:10724015 ]

Showing NP-Card for Belactosin C (NP0003212)

MOL for NP0003212 (Belactosin C)

3D MOL for NP0003212 (Belactosin C)

3D SDF for NP0003212 (Belactosin C)

3D-SDF for NP0003212 (Belactosin C)

PDB for NP0003212 (Belactosin C)

3D PDB for NP0003212 (Belactosin C)

SMILES for NP0003212 (Belactosin C)

INCHI for NP0003212 (Belactosin C)

Structure for NP0003212 (Belactosin C)

3D Structure for NP0003212 (Belactosin C)