NP-MRD: Showing NP-Card for (2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid (NP0229470)

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Record Information

Version

2.0

Created at

2022-09-06 09:32:16 UTC

Updated at

2022-09-06 09:32:17 UTC

NP-MRD ID

NP0229470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid

Description

(2R,3R)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2R,3R)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211322D          

 53 55  0  0  1  0            999 V2000
   -3.5455    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5559    5.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365    3.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    6.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    6.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    7.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    8.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    8.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7861    8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499    8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1101    7.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    7.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669    6.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    6.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    6.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0158    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    7.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    5.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    6.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8234    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    5.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    7.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    7.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  2  0  0  0  0
 29 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  4  0  0  0
 43 45  2  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
    3.8916   -1.4570   -5.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.7638   -5.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -2.9760   -4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -1.8495   -3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.7856   -1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.7415   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -2.9114   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -2.6202    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -3.7665    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -4.0802   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -3.0368   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.5147   -1.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2381   -1.9120    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -2.2157    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -3.0636    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.6415    2.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8858   -0.6261    2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.0561    4.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    1.0404    4.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    2.1267    3.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    3.0212    3.5190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    4.0797    4.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830    2.7861    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    1.6358    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476    3.5605    3.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.9829    2.7728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.3330    3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -2.3214    4.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.7727    4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.0820    5.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2294    2.1519    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    3.0534    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    3.2085    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    2.4478    3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    1.5365    4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2087    0.1768    3.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.5193   -1.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5129   -1.0553   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.3769   -2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -0.4408   -3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.8099   -2.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.0074   -2.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6302    2.8196   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    3.8064   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    5.1033   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    4.9176   -3.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    4.0339   -3.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3461    2.3158   -3.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7036    0.9244    5.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1502   -1.9242   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -0.6336   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.2386   -4.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1071    2.1258   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    3.4158   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    3.3943   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    4.0245   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    5.9131   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    5.2856   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    4.5763   -4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    5.9060   -3.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.9349   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 40  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 12 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 40 29  1  0
 38 33  1  0
 52 46  1  0
  1 54  1  0
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  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  1
 16 78  1  1
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 22 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 28 91  1  0
 30 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 39 97  1  0
 41 98  1  6
 42 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 46103  1  6
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 50110  1  0
 50111  1  0
 53112  1  0
M  END


  Mrv1652309062211322D          

 53 55  0  0  1  0            999 V2000
   -3.5455    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5559    5.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365    3.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    6.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    6.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    7.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    8.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    7.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    8.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7861    8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499    8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1101    7.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    7.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669    6.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    6.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    6.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0158    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    7.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    5.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    6.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8234    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    5.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    7.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    7.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  2  0  0  0  0
 29 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  4  0  0  0
 43 45  2  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@@H](OC(=O)[C@H](CCCCN(O)C(C)=O)N=C(O)C1=COC(=N1)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H]1CCCCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H59N5O9/c1-4-5-6-7-8-9-10-11-12-23-34(27(2)35(47)41-30-20-15-17-24-40-36(30)48)53-39(50)31(21-16-18-25-44(51)28(3)45)42-37(49)32-26-52-38(43-32)29-19-13-14-22-33(29)46/h13-14,19,22,26-27,30-31,34,46,51H,4-12,15-18,20-21,23-25H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)/t27-,30-,31+,34-/m1/s1

> <INCHI_KEY>
ZRSRFOLUVALIAN-QFXRWJHESA-N

> <FORMULA>
C39H59N5O9

> <MOLECULAR_WEIGHT>
741.927

> <EXACT_MASS>
741.4312785

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.3403793115902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid

> <JCHEM_LOGP>
5.3421266961620075

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.085891842794211

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.535506450547023

> <JCHEM_PKA_STRONGEST_BASIC>
11.973974725582808

> <JCHEM_POLAR_SURFACE_AREA>
210.86999999999998

> <JCHEM_REFRACTIVITY>
210.00629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.618   4.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.610   6.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.098   5.779   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.090   6.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.577   6.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.569   7.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943   7.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.951   8.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.463   8.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.472   9.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.984   9.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.992  10.435   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.504  10.144   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.512  11.308   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.008  12.763   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.025  11.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.529   9.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.041   9.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.545   7.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.057   7.525   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.561   6.070   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      14.553   4.905   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.074   5.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.082   6.943   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.578   4.323   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      12.033  12.181   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.545  11.890   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.049  10.435   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.553  13.054   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.204  14.554   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.523  15.350   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.687  14.342   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.187  14.691   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.634  16.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.134  16.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.186  15.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.739  13.916   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.239  13.567   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.792  12.093   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      16.088  12.923   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.488  11.890   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.496  13.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.976  12.181   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.472  13.636   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       3.968  11.017   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.455  11.308   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.537  10.072   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.002  10.019   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.003  11.190   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.712  12.702   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       0.652  13.417   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.061  12.797   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.232  13.798   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   16   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   32   29                                                       
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   46   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-N-[(6R)-7-Hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidate	Generator

Chemical Formula

C₃₉H₅₉N₅O₉

Average Mass

741.9270 Da

Monoisotopic Mass

741.43128 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](OC(=O)[C@H](CCCCN(O)C(C)=O)N=C(O)C1=COC(=N1)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H]1CCCCN=C1O

InChI Identifier

InChI=1S/C39H59N5O9/c1-4-5-6-7-8-9-10-11-12-23-34(27(2)35(47)41-30-20-15-17-24-40-36(30)48)53-39(50)31(21-16-18-25-44(51)28(3)45)42-37(49)32-26-52-38(43-32)29-19-13-14-22-33(29)46/h13-14,19,22,26-27,30-31,34,46,51H,4-12,15-18,20-21,23-25H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)/t27-,30-,31+,34-/m1/s1

InChI Key

ZRSRFOLUVALIAN-QFXRWJHESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Phenyl-1,3-oxazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Azepine
2,4-disubstituted 1,3-oxazole
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Acetohydroxamic acid
Acetamide
Cyclic carboximidic acid
Oxazole
Azole
Lactim
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	5.34	ChemAxon
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	11.97	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162920516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid (NP0229470)

MOL for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

3D MOL for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

3D SDF for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

3D-SDF for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

PDB for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

3D PDB for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

SMILES for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

INCHI for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

Structure for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)

3D Structure for NP0229470 ((2r,3r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-{[(2s)-2-({hydroxy[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]methylidene}amino)-6-(n-hydroxyacetamido)hexanoyl]oxy}-2-methyltetradecanimidic acid)