NP-MRD: Showing NP-Card for Cystomanamide A (NP0012728)

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Record Information

Version

2.0

Created at

2021-01-05 22:01:58 UTC

Updated at

2021-07-15 17:12:33 UTC

NP-MRD ID

NP0012728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystomanamide A

Provided By

NPAtlas

Description

Cystomanamide A is found in Cystobacter and Cystobacter fuscus. Based on a literature review very few articles have been published on (2R,3S)-2-{[(2S,3R)-2-{[(2R)-2-{[(3R)-3-amino-1-hydroxy-9-methyldecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxy-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 87 87  0  0  0  0            999 V2000
  -10.1441    3.0368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5038    1.6450   -1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7114    1.1834   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3261    0.6942   -1.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9025    0.6021    0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7356   -0.3617    0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5526    0.0848   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3540   -0.8118   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202   -0.9775    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8147   -1.6101    1.8275 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5497   -1.7566    1.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4415   -1.1222    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0221   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.7953    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.2449   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0388   -3.6203    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2794   -0.1450    1.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6453    1.3477   -0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6751    2.7968   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    3.6039    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    3.2174   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220    0.9127    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8027   -0.4624    0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310    1.2526   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4547    1.9327   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6529   -0.6529    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.3846    3.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.9778    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0716    3.1025    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9823    3.7063   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7914    1.6919   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5477   -1.6010    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -2.5621    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.8090    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8638    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.7198    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.3718   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.4402   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5705   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.2876   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -5.2769   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2126   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7880    0.8721    4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.6919    3.9223 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
  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
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  -10.5038    1.6450   -1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7114    1.1834   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3261    0.6942   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0591   -2.5621    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.8090    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8638    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.7198    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.3718   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.4402   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5705   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.2876   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -5.2769   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2126   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.5614    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    1.3818    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7843   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    2.7795   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9348    1.4143    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -0.7336    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    2.9347    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6317    3.5338   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    2.2229   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258    0.2837   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937   -0.3462   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6489    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.9675    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8721    4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.6919    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 23 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 38 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  6
 16 68  1  0
 16 69  1  0
 18 70  1  0
 18 71  1  0
 22 72  1  0
 23 73  1  1
 26 74  1  0
 27 75  1  6
 30 76  1  0
 31 77  1  1
 32 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  1
 40 85  1  0
 42 86  1  0
 42 87  1  0
M  END


  Mrv1652307012122003D          

 87 87  0  0  0  0            999 V2000
  -10.1441    3.0368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5038    1.6450   -1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7114    1.1834   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3261    0.6942   -1.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9025    0.6021    0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7356   -0.3617    0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5526    0.0848   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3540   -0.8118   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202   -0.9775    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8147   -1.6101    1.8275 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5497   -1.7566    1.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4415   -1.1222    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0221   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.7953    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.2449   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5472   -2.1545   -1.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0773   -3.4047   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -4.4033   -1.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -3.6203    0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.6614    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.0940    1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.7320    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.1450    1.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4642    0.2995    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.0280   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    1.0325    0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    1.3477   -0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6751    2.7968   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    3.6039    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    3.2174   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220    0.9127    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8027   -0.4624    0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310    1.2526   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006    2.3239    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569    2.6796   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4547    1.9327   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    0.8615   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    0.5068   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -1.2732    2.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3767   -2.2766    1.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.6529    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.3846    3.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.9778    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    3.3454   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0716    3.1025    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9823    3.7063   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7914    1.6919   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0514    0.1922   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5133    1.1556    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5228    1.9080   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142    1.1306   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5771   -0.2800   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7354    0.1941    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472    1.5737    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0104   -1.3958    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -0.2867    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017    0.2163   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    1.1278   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.4635   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -1.8461   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.0686    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -1.6010    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -2.5621    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.8090    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8638    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.7198    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.3718   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.4402   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5705   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.2876   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -5.2769   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2126   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.5614    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    1.3818    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7843   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    2.7795   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9348    1.4143    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -0.7336    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    2.9347    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6317    3.5338   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3637    2.2229   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258    0.2837   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937   -0.3462   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6489    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.9675    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8721    4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.6919    3.9223 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 33  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  6  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  1  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  6  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  1  0  0  0
 26 74  1  0  0  0  0
 27 75  1  6  0  0  0
 30 76  1  0  0  0  0
 31 77  1  1  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 84  1  1  0  0  0
 40 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N6O9/c1-15(2)9-5-3-8-12-17(29)13-20(36)32-18(14-19(30)35)26(40)33-21(24(38)25(31)39)27(41)34-22(28(42)43)23(37)16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18,21-24,37-38H,3,5,8-9,12-14,29H2,1-2H3,(H2,30,35)(H2,31,39)(H,32,36)(H,33,40)(H,34,41)(H,42,43)/t17-,18-,21+,22-,23+,24-/m1/s1

> <INCHI_KEY>
JENXRARIASYFRK-LXTLSNALSA-N

> <FORMULA>
C28H44N6O9

> <MOLECULAR_WEIGHT>
608.693

> <EXACT_MASS>
608.316977021

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35357024103122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-4.2097567359484245

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.503901638879473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2624035674527105

> <JCHEM_PKA_STRONGEST_BASIC>
9.362607514098519

> <JCHEM_POLAR_SURFACE_AREA>
277.25999999999993

> <JCHEM_REFRACTIVITY>
151.97129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
  -10.1441    3.0368   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5038    1.6450   -1.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7114    1.1834   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3261    0.6942   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9025    0.6021    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -0.3617    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5526    0.0848   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -0.8118   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -0.9775    0.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8147   -1.6101    1.8275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -1.7566    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.1222    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0221   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -1.7953    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.2449   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5472   -2.1545   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -3.4047   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -4.4033   -1.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9139   -0.6614    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2933   -0.7320    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9006    2.3239    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569    2.6796   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4547    1.9327   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    0.8615   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    0.5068   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -1.2732    2.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3767   -2.2766    1.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.6529    3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.3846    3.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.9778    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    3.3454   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0716    3.1025    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9823    3.7063   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7914    1.6919   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0514    0.1922   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5133    1.1556    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5228    1.9080   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142    1.1306   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5771   -0.2800   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7354    0.1941    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472    1.5737    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0104   -1.3958    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -0.2867    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017    0.2163   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    1.1278   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.4635   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417   -1.8461   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    0.0686    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -1.6010    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -2.5621    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -2.8090    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8638    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.7198    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.3718   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -2.4402   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5705   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.2876   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -5.2769   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -1.2126   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.5614    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    1.3818    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7843   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    2.7795   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9348    1.4143    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -0.7336    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    2.9347    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9937   -0.3462   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6489    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.9675    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8721    4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.6919    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.144   3.037  -0.991  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.504   1.645  -1.448  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.711   1.183  -0.664  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.326   0.694  -1.268  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.902   0.602   0.158  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.736  -0.362   0.319  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.553   0.085  -0.471  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.354  -0.812  -0.413  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.820  -0.978   0.953  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.815  -1.610   1.827  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.550  -1.757   1.001  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.442  -1.122   0.262  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.600  -0.022  -0.301  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.187  -1.795   0.208  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.072  -1.245  -0.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.547  -2.155  -1.499  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.077  -3.405  -0.961  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.646  -4.403  -1.818  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.039  -3.620   0.273  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.914  -0.661   0.445  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.489  -0.094   1.475  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.293  -0.732   0.208  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.279  -0.145   1.122  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.464   0.300   0.389  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.494  -0.028  -0.857  0.00  0.00           O+0
HETATM   26  N   UNK     0       5.565   1.032   0.867  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.645   1.348  -0.052  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.675   2.797  -0.397  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.854   3.604   0.078  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.655   3.217  -1.271  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.922   0.913   0.623  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.803  -0.462   0.860  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.131   1.253  -0.116  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.901   2.324   0.261  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.057   2.680  -0.404  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.455   1.933  -1.489  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.698   0.862  -1.878  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.525   0.507  -1.197  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.758  -1.273   2.072  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.377  -2.277   1.364  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.653  -0.653   3.059  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.156   0.385   3.922  0.00  0.00           N+0
HETATM   43  O   UNK     0       5.860  -0.978   3.208  0.00  0.00           O+0
HETATM   44  H   UNK     0      -9.184   3.345  -1.474  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.072   3.103   0.120  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.982   3.706  -1.346  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.791   1.692  -2.511  0.00  0.00           H+0
HETATM   48  H   UNK     0     -12.051   0.192  -0.988  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.513   1.156   0.423  0.00  0.00           H+0
HETATM   50  H   UNK     0     -12.523   1.908  -0.852  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.514   1.131  -1.916  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.577  -0.280  -1.686  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.735   0.194   0.770  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.547   1.574   0.554  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.010  -1.396   0.093  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.492  -0.287   1.424  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.802   0.216  -1.554  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.238   1.128  -0.143  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.579  -0.464  -1.142  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.642  -1.846  -0.817  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.638   0.069   1.357  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.548  -1.601   2.819  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.059  -2.562   1.449  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.722  -2.809   0.674  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.189  -1.864   2.062  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.067  -2.720   0.693  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.506  -0.372  -1.096  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.239  -2.440  -2.251  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.281  -1.571  -2.094  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.652  -4.288  -2.861  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.074  -5.277  -1.444  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.647  -1.213  -0.639  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.778   0.561   1.779  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.657   1.382   1.864  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.451   0.784  -1.004  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.807   2.780  -2.187  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.935   1.414   1.616  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.491  -0.734   1.504  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.616   2.935   1.111  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.632   3.534  -0.070  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.364   2.223  -2.002  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.026   0.284  -2.734  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.994  -0.346  -1.571  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.869  -1.649   2.646  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.782  -2.967   1.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.788   0.872   4.589  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.164   0.692   3.922  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   11   61                                             
CONECT   10    9   62   63                                                  
CONECT   11    9   12   64   65                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   66                                                  
CONECT   15   14   16   20   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   70   71                                                  
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   72                                                  
CONECT   23   22   24   39   73                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   74                                                  
CONECT   27   26   28   31   75                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   76                                                       
CONECT   31   27   32   33   77                                             
CONECT   32   31   78                                                       
CONECT   33   31   34   38                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   37   81                                                  
CONECT   37   36   38   82                                                  
CONECT   38   37   33   83                                                  
CONECT   39   23   40   41   84                                             
CONECT   40   39   85                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41   86   87                                                  
CONECT   43   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  174    0
END

RDKit          3D

87 87  0  0  0  0  0  0  0  0999 V2000
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   -3.7218   -2.8090    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 42 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S)-2-{[(2S,3R)-2-{[(2R)-2-{[(3R)-3-amino-1-hydroxy-9-methyldecylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxy-3-phenylpropanoate	Generator

Chemical Formula

C₂₈H₄₄N₆O₉

Average Mass

608.6930 Da

Monoisotopic Mass

608.31698 Da

IUPAC Name

(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

Traditional Name

(2R,3S)-2-[(2S,3R)-2-[(2R)-2-[(3R)-3-amino-9-methyldecanamido]-3-carbamoylpropanamido]-3-carbamoyl-3-hydroxypropanamido]-3-hydroxy-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC[C@@H](N)CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@H]([C@@H](O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C28H44N6O9/c1-15(2)9-5-3-8-12-17(29)13-20(36)32-18(14-19(30)35)26(40)33-21(24(38)25(31)39)27(41)34-22(28(42)43)23(37)16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18,21-24,37-38H,3,5,8-9,12-14,29H2,1-2H3,(H2,30,35)(H2,31,39)(H,32,36)(H,33,40)(H,34,41)(H,42,43)/t17-,18-,21+,22-,23+,24-/m1/s1

InChI Key

JENXRARIASYFRK-LXTLSNALSA-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
Cystobacter	NPAtlas	24735013
Cystobacter fuscus	LOTUS Database	35616633

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	-1.5	ALOGPS
logP	-4.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	277.26 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	151.97 m³·mol⁻¹	ChemAxon
Polarizability	64.35 Å³	ChemAxon
Number of Rings	1	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

NPA007209

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102129779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cystomanamide A (NP0012728)

MOL for NP0012728 (Cystomanamide A)

3D MOL for NP0012728 (Cystomanamide A)

3D SDF for NP0012728 (Cystomanamide A)

3D-SDF for NP0012728 (Cystomanamide A)

PDB for NP0012728 (Cystomanamide A)

3D PDB for NP0012728 (Cystomanamide A)

SMILES for NP0012728 (Cystomanamide A)

INCHI for NP0012728 (Cystomanamide A)

Structure for NP0012728 (Cystomanamide A)

3D Structure for NP0012728 (Cystomanamide A)