NP-MRD: Showing NP-Card for Formobactin (NP0023293)

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Record Information

Version

2.0

Created at

2021-01-06 08:23:45 UTC

Updated at

2021-07-15 17:41:22 UTC

NP-MRD ID

NP0023293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formobactin

Provided By

NPAtlas

Description

Formobactin is found in Nocardia and Nocardia sp. ND20. Formobactin was first documented in 1996 (PMID: 8931715). Based on a literature review very few articles have been published on N-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2,2-dimethyldodecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

110112  0  0  0  0            999 V2000
    2.7535    5.7642   -5.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    4.7328   -6.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3903    3.4168   -5.5586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7536    2.3385   -6.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0642    1.0351   -5.8773 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8590    0.5529   -5.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1699   -0.7793   -4.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0196   -1.3945   -3.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5313   -0.6617   -2.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3995   -1.3995   -1.8166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -0.6247   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.9276    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.9082    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.2892    1.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -1.2797    2.9660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4089   -1.9210    2.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9716   -2.8185    3.6877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2998   -2.1448    4.9662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2845   -1.1179    4.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.4232    5.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.2262    4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1393    4.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.0507    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.9388    3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.4687    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.2980    4.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.6785    5.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    1.9796    5.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    2.4341    6.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    2.4855    8.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    2.9003    9.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    3.2719    9.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.2263    8.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    2.8024    6.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    2.7735    5.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    1.7868    4.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.3807    3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0681    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7843   -2.5966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6113   -2.8033   -3.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.5052   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -2.1837   -1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -2.1028   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -2.6609   -2.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -3.0637   -1.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5099   -4.5248   -1.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8533   -4.9849   -3.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7732   -4.1291   -3.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9606   -3.5931   -3.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5794   -2.3457   -2.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290   -1.2969   -2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -2.1923   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689   -1.1022   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    5.5450   -4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    5.7736   -5.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    6.7992   -5.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    4.6199   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    5.0196   -6.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    3.5872   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    3.1773   -5.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    2.6734   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.2277   -7.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.2587   -6.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    1.1271   -5.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.4406   -5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.3077   -4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -1.5008   -5.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.7107   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.4046   -3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.5472   -4.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.3864   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.5603   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.3389   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.5824    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -2.0494    3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.7742    3.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -2.7005    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -1.3065    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -3.6687    3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -3.2851    3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -1.7875    5.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -2.9404    5.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.6999    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.5304    4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4101    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.2062    8.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    2.9611   10.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    3.6027   10.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037    3.5091    8.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    2.5143    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.4435    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0152    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    1.6862    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -2.4665   -4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -3.4034   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -3.6143   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.9023   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.0331   -3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    0.1283   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -2.7132   -3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.9422   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -4.7408   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -5.0759   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -6.0331   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -5.0370   -3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -4.7465   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025   -3.2814   -4.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -4.3157   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200   -3.2787   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2614   -1.5174   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 12 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  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  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
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 37 26  2  0  0  0  0
 52 45  1  0  0  0  0
 34 29  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  0  0  0  0
  7 68  1  0  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
  9 71  1  0  0  0  0
  9 72  1  0  0  0  0
 10 73  1  1  0  0  0
 14 74  1  6  0  0  0
 15 75  1  0  0  0  0
 15 76  1  0  0  0  0
 16 77  1  0  0  0  0
 16 78  1  0  0  0  0
 17 79  1  0  0  0  0
 17 80  1  0  0  0  0
 18 81  1  0  0  0  0
 18 82  1  0  0  0  0
 20 83  1  0  0  0  0
 21 84  1  0  0  0  0
 23 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 35 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  1  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 51110  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.7535    5.7642   -5.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    4.7328   -6.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    3.4168   -5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.3385   -6.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.0351   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.5529   -5.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.7793   -4.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.3945   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.6617   -2.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.3995   -1.8166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -0.6247   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.9276    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.9082    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.2892    1.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -1.2797    2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.9210    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -2.8185    3.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -2.1448    4.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.1179    4.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.4232    5.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.2262    4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1393    4.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.0507    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.9388    3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.4687    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.2980    4.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.6785    5.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    1.9796    5.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    2.4341    6.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    2.4855    8.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    2.9003    9.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    3.2719    9.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.2263    8.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108173D          

110112  0  0  0  0            999 V2000
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   -7.7200   -3.2787   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2614   -1.5174   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 34 29  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
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 45101  1  1  0  0  0
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 49108  1  0  0  0  0
 49109  1  0  0  0  0
 51110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])[H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)/t28-,29-,31-/m1/s1

> <INCHI_KEY>
ZZBSPTCNZDTZBR-UHFFFAOYSA-N

> <FORMULA>
C38H57N5O10

> <MOLECULAR_WEIGHT>
743.899

> <EXACT_MASS>
743.410543055

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
82.78188628601353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylundecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.3594428270000005

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.44236830986733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.944911282856031

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1225059495925844

> <JCHEM_POLAR_SURFACE_AREA>
211.83999999999997

> <JCHEM_REFRACTIVITY>
206.16400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylundecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.7535    5.7642   -5.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    4.7328   -6.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    3.4168   -5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.3385   -6.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.0351   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.5529   -5.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.7793   -4.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.3945   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.6617   -2.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.3995   -1.8166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -0.6247   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.9276    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.9082    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.2892    1.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -1.2797    2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.9210    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -2.8185    3.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -2.1448    4.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.1179    4.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9157    0.2262    4.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1393    4.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.0507    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.9388    3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.4687    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.2980    4.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.6785    5.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    1.9796    5.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    2.4341    6.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    2.4855    8.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    2.9003    9.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    3.2719    9.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.2263    8.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    2.8024    6.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    2.7735    5.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    1.7868    4.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.3807    3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0681    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.7843   -2.5966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6113   -2.8033   -3.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.5052   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -2.1837   -1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -2.1028   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -2.6609   -2.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -3.0637   -1.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5099   -4.5248   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -4.9849   -3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -4.1291   -3.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -3.5931   -3.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -2.3457   -2.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290   -1.2969   -2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -2.1923   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689   -1.1022   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    5.5450   -4.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    5.7736   -5.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    6.7992   -5.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    4.6199   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    5.0196   -6.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    3.5872   -4.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    3.1773   -5.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    2.6734   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.2277   -7.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.2587   -6.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    1.1271   -5.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.4406   -5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.3077   -4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -1.5008   -5.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.7107   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -2.4046   -3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.5472   -4.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.3864   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.5603   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.3389   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.5824    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -2.0494    3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2861   -3.6687    3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7004   -2.9404    5.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -0.6999    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.5304    4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4101    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.2062    8.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    2.9611   10.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    3.6027   10.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037    3.5091    8.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    2.5143    4.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.4435    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0152    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    1.6862    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -2.4665   -4.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -3.4034   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -3.6143   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.9023   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.0331   -3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    0.1283   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -2.7132   -3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.9422   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784   -4.7408   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -5.0759   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -6.0331   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -5.0370   -3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -4.7465   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025   -3.2814   -4.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -4.3157   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200   -3.2787   -3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2614   -1.5174   -1.9653 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  1  0
 10 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  1
 42 43  2  0
 42 44  1  0
 44 45  1  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
 50 52  1  0
 52 53  2  0
 37 26  2  0
 52 45  1  0
 34 29  1  0
  1 54  1  0
  1 55  1  0
  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  1
 14 74  1  6
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 20 83  1  0
 21 84  1  0
 23 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 35 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 44100  1  0
 45101  1  1
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 51110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.753   5.764  -5.273  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.102   4.733  -6.294  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.390   3.417  -5.559  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.754   2.338  -6.537  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.064   1.035  -5.877  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.859   0.553  -5.103  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.170  -0.779  -4.482  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.020  -1.395  -3.707  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.531  -0.662  -2.554  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.400  -1.399  -1.817  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.025  -0.625  -0.660  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.587  -0.928   0.592  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.423  -1.908   0.570  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.368  -0.289   1.867  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.142  -1.280   2.966  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.409  -1.921   2.601  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.972  -2.818   3.688  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.300  -2.145   4.966  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.285  -1.118   4.915  0.00  0.00           N+0
HETATM   20  O   UNK     0      -4.585  -1.423   5.077  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.916   0.226   4.692  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.796   1.139   4.641  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.683   0.051   2.495  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.775   0.939   3.575  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.726   1.469   4.065  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.038   1.298   4.192  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.260   1.679   5.473  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.554   1.980   5.634  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.193   2.434   6.886  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.402   2.486   8.033  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.935   2.900   9.232  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.263   3.272   9.310  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.048   3.226   8.194  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.509   2.802   6.966  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.337   2.773   5.874  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.110   1.787   4.469  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.264   1.381   3.565  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.566   1.068   2.124  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.768  -1.784  -2.597  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.611  -2.803  -3.681  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.302  -0.505  -3.360  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.898  -2.184  -1.740  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.798  -2.103  -0.517  0.00  0.00           O+0
HETATM   44  N   UNK     0      -3.093  -2.661  -2.370  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.197  -3.064  -1.522  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.510  -4.525  -1.651  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.853  -4.985  -3.024  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.773  -4.129  -3.796  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.961  -3.593  -3.023  0.00  0.00           C+0
HETATM   50  N   UNK     0      -6.579  -2.346  -2.351  0.00  0.00           N+0
HETATM   51  O   UNK     0      -7.429  -1.297  -2.450  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.374  -2.192  -1.619  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.369  -1.102  -0.956  0.00  0.00           O+0
HETATM   54  H   UNK     0       3.287   5.545  -4.309  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.639   5.774  -5.131  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.003   6.799  -5.613  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.279   4.620  -7.003  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.035   5.020  -6.849  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.261   3.587  -4.902  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.465   3.177  -5.003  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.624   2.673  -7.170  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.892   2.228  -7.265  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.210   0.259  -6.683  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.972   1.127  -5.252  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.027   0.441  -5.821  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.540   1.308  -4.358  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.413  -1.501  -5.286  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.067  -0.711  -3.846  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.373  -2.405  -3.426  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.229  -1.547  -4.499  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.214   0.386  -2.733  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.340  -0.560  -1.769  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.912  -2.339  -1.395  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.270   0.582   1.919  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.694  -2.049   3.006  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.080  -0.774   3.934  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.123  -2.700   1.798  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.189  -1.307   2.156  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.286  -3.669   3.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.904  -3.285   3.269  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.358  -1.788   5.465  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.700  -2.940   5.665  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.203  -0.700   4.755  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.902   0.530   4.560  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.508  -0.410   2.102  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.366   2.206   8.016  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.364   2.961  10.161  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.703   3.603  10.254  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.104   3.509   8.212  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.147   2.514   4.957  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.784   1.444   1.449  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.850   0.015   1.973  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.493   1.686   1.888  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.907  -2.466  -4.680  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.311  -3.403  -3.620  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.405  -3.614  -3.462  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.986  -0.902  -4.126  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.440  -0.033  -3.848  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.857   0.128  -2.666  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.180  -2.713  -3.412  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.833  -2.942  -0.458  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.378  -4.741  -0.986  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.665  -5.076  -1.198  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.219  -6.033  -3.021  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.881  -5.037  -3.601  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.225  -4.747  -4.626  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.303  -3.281  -4.335  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.428  -4.316  -2.357  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.720  -3.279  -3.799  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.261  -1.517  -1.965  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   39   73                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23   74                                             
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81   82                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   83                                                       
CONECT   21   19   22   84                                                  
CONECT   22   21                                                            
CONECT   23   14   24   85                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   86                                                  
CONECT   31   30   32   87                                                  
CONECT   32   31   33   88                                                  
CONECT   33   32   34   89                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   90                                                       
CONECT   36   28   37                                                       
CONECT   37   36   38   26                                                  
CONECT   38   37   91   92   93                                             
CONECT   39   10   40   41   42                                             
CONECT   40   39   94   95   96                                             
CONECT   41   39   97   98   99                                             
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  100                                                  
CONECT   45   44   46   52  101                                             
CONECT   46   45   47  102  103                                             
CONECT   47   46   48  104  105                                             
CONECT   48   47   49  106  107                                             
CONECT   49   48   50  108  109                                             
CONECT   50   49   51   52                                                  
CONECT   51   50  110                                                       
CONECT   52   50   53   45                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   35                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   51                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.7535    5.7642   -5.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    4.7328   -6.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    3.4168   -5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.3385   -6.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.0351   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.5529   -5.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.7793   -4.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -1.3945   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.6617   -2.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -1.3995   -1.8166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252   -0.6247   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.9276    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.9082    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7747    0.9388    3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.4687    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.2980    4.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.6785    5.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2636    1.3807    3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(1-Hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2,2-dimethyldodecanimidate	Generator

Chemical Formula

C₃₈H₅₇N₅O₁₀

Average Mass

743.8990 Da

Monoisotopic Mass

743.41054 Da

IUPAC Name

(2R)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylundecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

Traditional Name

(2R)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylundecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(OC(=O)C(CCCCN(O)C=O)NC(=O)C1=C(C)OC(=N1)C1=CC=CC=C1O)C(C)(C)C(=O)NC1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)

InChI Key

ZZBSPTCNZDTZBR-UHFFFAOYSA-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
Nocardia	NPAtlas	8931715
Nocardia sp. ND20	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.65	ALOGPS
logP	5.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.84 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	206.16 m³·mol⁻¹	ChemAxon
Polarizability	82.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005312

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135431069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murakami Y, Kato S, Nakajima M, Matsuoka M, Kawai H, Shin-Ya K, Seto H: Formobactin, a novel free radical scavenging and neuronal cell protecting substance from Nocardia sp. J Antibiot (Tokyo). 1996 Sep;49(9):839-45. doi: 10.7164/antibiotics.49.839. [PubMed:8931715 ]

Showing NP-Card for Formobactin (NP0023293)

MOL for NP0023293 (Formobactin)

3D MOL for NP0023293 (Formobactin)

3D SDF for NP0023293 (Formobactin)

3D-SDF for NP0023293 (Formobactin)

PDB for NP0023293 (Formobactin)

3D PDB for NP0023293 (Formobactin)

SMILES for NP0023293 (Formobactin)

INCHI for NP0023293 (Formobactin)

Structure for NP0023293 (Formobactin)

3D Structure for NP0023293 (Formobactin)