NP-MRD: Showing NP-Card for Heterobactin A (NP0012285)

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Record Information

Version

2.0

Created at

2021-01-05 21:42:50 UTC

Updated at

2021-07-15 17:11:21 UTC

NP-MRD ID

NP0012285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heterobactin A

Provided By

NPAtlas

Description

Heterobactin A is found in Rhodococcus erythropolis. Heterobactin A was first documented in 2013 (PMID: 24274668). Based on a literature review very few articles have been published on (2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 77 79  0  0  0  0            999 V2000
    5.1180   -0.9791   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0789    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.6117    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.1358    0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5332   -0.8283    0.8630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5424   -0.5116   -0.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1985   -0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5780   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.5848    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3881    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.0051   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -5.2005   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.5102   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -7.5567   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -7.3889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -8.5205    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -6.0887    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -6.0242    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6027    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.1062    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9025    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3494    1.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4917    0.8841    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.1931   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.7194    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    2.8499   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8573    2.1667   -1.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0692    2.9151   -1.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7393    3.5222   -0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7882    4.2046    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723    5.1016    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    3.9492    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    4.8106    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1569    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.1216    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -0.0796   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    2.0830   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    1.7942   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    2.8585   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.1108   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    4.4079    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    5.6573    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476    3.3571    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    3.7216    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.5649   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.3040   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.0999   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.1650    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8766    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.6131    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.6719   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.6282   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.7429   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.8993   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -4.4488   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -6.6139   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -8.5691   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -8.3637    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -5.2280    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.6427   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0650    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1248    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.5663    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    3.0767   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9809   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    1.1154   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    3.6390   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    2.1452   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.2504   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952    2.7565    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    6.0235    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0680    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    0.8321   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    2.6391   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    4.9330   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.8432    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    3.9451    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 17 11  1  0  0  0  0
 32 26  1  0  0  0  0
 43 37  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  6  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 42 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    5.1180   -0.9791   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0789    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.6117    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.1358    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.8283    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.5116   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1985   -0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5780   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.5848    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3881    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.0051   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -5.2005   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.5102   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -7.5567   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -7.3889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -8.5205    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -6.0887    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -6.0242    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6027    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.1062    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9025    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3494    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    0.8841    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.1931   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.7194    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    2.8499   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8573    2.1667   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    2.9151   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7393    3.5222   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    4.2046    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723    5.1016    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    3.9492    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    4.8106    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1569    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.1216    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -0.0796   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    2.0830   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    1.7942   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    2.8585   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.1108   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    4.4079    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    5.6573    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476    3.3571    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    3.7216    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.5649   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.3040   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.0999   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.1650    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8766    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.6131    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.6719   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.6282   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.7429   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.8993   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -4.4488   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -6.6139   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -8.5691   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -8.3637    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -5.2280    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.6427   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0650    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1248    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.5663    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    3.0767   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9809   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    1.1154   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    3.6390   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    2.1452   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.2504   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952    2.7565    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    6.0235    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0680    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    0.8321   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    2.6391   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    4.9330   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.8432    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    3.9451    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  2 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 17 11  1  0
 32 26  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 34 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 42 76  1  0
 44 77  1  0
M  END


  Mrv1652307012121593D          

 77 79  0  0  0  0            999 V2000
    5.1180   -0.9791   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0789    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.6117    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.1358    0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5332   -0.8283    0.8630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5424   -0.5116   -0.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1985   -0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5780   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.5848    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3881    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.0051   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -5.2005   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.5102   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -7.5567   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -7.3889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -8.5205    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -6.0887    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -6.0242    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6027    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.1062    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9025    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3494    1.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4917    0.8841    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.1931   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.7194    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    2.8499   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8573    2.1667   -1.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0692    2.9151   -1.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7393    3.5222   -0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7882    4.2046    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723    5.1016    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    3.9492    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    4.8106    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1569    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.1216    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -0.0796   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    2.0830   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    1.7942   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    2.8585   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.1108   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    4.4079    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    5.6573    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476    3.3571    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    3.7216    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.5649   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.3040   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.0999   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.1650    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8766    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.6131    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.6719   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.6282   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.7429   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.8993   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -4.4488   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -6.6139   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -8.5691   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -8.3637    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -5.2280    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.6427   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0650    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1248    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.5663    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    3.0767   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9809   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    1.1154   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    3.6390   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    2.1452   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.2504   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952    2.7565    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    6.0235    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0680    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    0.8321   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    2.6391   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    4.9330   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.8432    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    3.9451    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 17 11  1  0  0  0  0
 32 26  1  0  0  0  0
 43 37  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  6  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 42 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])\N=C(/N([H])[H])N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1

> <INCHI_KEY>
SDUJQEWEVFATFH-SJORKVTESA-N

> <FORMULA>
C27H33N7O10

> <MOLECULAR_WEIGHT>
615.6

> <EXACT_MASS>
615.228890291

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.477779401996926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxyphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.7127070182716353

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.307015102874795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8877717913235905

> <JCHEM_PKA_STRONGEST_BASIC>
7.263206167761895

> <JCHEM_POLAR_SURFACE_AREA>
276.24

> <JCHEM_REFRACTIVITY>
153.15929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxyphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    5.1180   -0.9791   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0789    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.6117    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.1358    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.8283    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.5116   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1985   -0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5780   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.5848    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3881    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.0051   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -5.2005   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.5102   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -7.5567   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -7.3889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -8.5205    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -6.0887    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -6.0242    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6027    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.1062    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9025    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3494    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    0.8841    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.1931   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.7194    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    2.8499   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8573    2.1667   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    2.9151   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7393    3.5222   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    4.2046    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723    5.1016    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    3.9492    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    4.8106    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1569    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.1216    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -0.0796   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    2.0830   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    1.7942   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    2.8585   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.1108   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    4.4079    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    5.6573    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476    3.3571    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    3.7216    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.5649   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.3040   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.0999   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.1650    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8766    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.6131    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.6719   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.6282   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.7429   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.8993   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -4.4488   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -6.6139   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -8.5691   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -8.3637    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -5.2280    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.6427   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0650    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1248    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.5663    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    3.0767   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9809   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    1.1154   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    3.6390   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    2.1452   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.2504   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952    2.7565    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    6.0235    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.0680    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    0.8321   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    2.6391   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    4.9330   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.8432    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    3.9451    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  2 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 17 11  1  0
 32 26  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  6
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 34 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 42 76  1  0
 44 77  1  0
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  N   UNK     0       5.118  -0.979  -0.301  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.905   0.079   0.489  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.808   0.612   0.919  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.609   0.136   0.552  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.533  -0.828   0.863  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.542  -0.512  -0.304  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.730  -1.198  -0.389  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.739  -2.578  -0.503  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.770  -3.585   0.437  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.724  -3.388   1.644  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.898  -5.005  -0.080  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.030  -5.200  -1.422  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.211  -6.510  -1.960  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.254  -7.557  -1.111  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.122  -7.389   0.233  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.177  -8.521   1.079  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.939  -6.089   0.754  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.808  -6.024   2.099  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.674  -0.603   0.660  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.243   0.106   1.583  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.008  -0.903   0.525  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.114  -0.349   1.319  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.492   0.884   0.562  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.821   1.193  -0.458  0.00  0.00           O+0
HETATM   25  N   UNK     0      -5.565   1.719   0.898  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.889   2.850  -0.034  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.857   2.167  -1.004  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.069   2.915  -1.278  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.739   3.522  -0.065  0.00  0.00           C+0
HETATM   30  N   UNK     0      -7.788   4.205   0.762  0.00  0.00           N+0
HETATM   31  O   UNK     0      -8.272   5.102   1.685  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.425   3.949   0.657  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.676   4.811   1.242  0.00  0.00           O+0
HETATM   34  N   UNK     0       5.942   1.157   0.475  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.178   1.122   0.010  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.595  -0.080  -0.468  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.243   2.083  -0.149  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.332   1.794  -0.993  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.175   2.858  -1.288  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.010   4.111  -0.813  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.941   4.408   0.025  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.701   5.657   0.539  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.048   3.357   0.348  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.035   3.722   1.148  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.019  -1.565  -0.143  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.503  -1.304  -1.071  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.763  -0.100  -0.620  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.952   1.165   0.437  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.805  -1.877   0.807  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.053  -0.613   1.833  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.212  -0.672  -1.218  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.400   0.628  -0.268  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.219  -0.743  -1.375  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.775  -2.899  -1.537  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.004  -4.449  -2.171  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.310  -6.614  -3.030  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.405  -8.569  -1.508  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.097  -8.364   2.050  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.686  -5.228   2.645  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.325  -1.643  -0.212  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.905  -1.065   1.488  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.679  -0.125   2.331  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.116   1.566   1.751  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.942   3.077  -0.590  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.299   1.981  -1.936  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.122   1.115  -0.642  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.009   3.639  -2.155  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.825   2.145  -1.665  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.474   4.250  -0.455  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.295   2.757   0.506  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.929   6.024   1.440  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.577   2.068   0.893  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.496   0.832  -1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.018   2.639  -2.016  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.684   4.933  -1.107  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.884   5.843   1.092  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.371   3.945   1.667  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   19   53                                             
CONECT    8    7    9   54                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   58                                                       
CONECT   17   15   18   11                                                  
CONECT   18   17   59                                                       
CONECT   19    7   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   60                                                  
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   63                                                  
CONECT   26   25   27   32   64                                             
CONECT   27   26   28   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   32                                                  
CONECT   31   30   71                                                       
CONECT   32   30   33   26                                                  
CONECT   33   32                                                            
CONECT   34    2   35   72                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   73                                                  
CONECT   39   38   40   74                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   76                                                       
CONECT   43   41   44   37                                                  
CONECT   44   43   77                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   42                                                            
CONECT   77   44                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    5.1180   -0.9791   -0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0789    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.6117    0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.1358    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.8283    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.5116   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -1.1985   -0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5780   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.5848    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3881    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.0051   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -5.2005   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -6.5102   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -7.5567   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -7.3889    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -8.5205    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -6.0887    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -6.0242    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6027    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    0.1062    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.9025    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3494    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    0.8841    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.1931   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    1.7194    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    2.8499   -0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8573    2.1667   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692    2.9151   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7393    3.5222   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    4.2046    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723    5.1016    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    3.9492    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    4.8106    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.1569    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.1216    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -0.0796   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3324    1.7942   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748    2.8585   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.1108   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    4.4079    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    5.6573    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0346    3.7216    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -1.5649   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.3040   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.0999   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.1650    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.8766    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.6131    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -0.6719   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.6282   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.7429   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.8993   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -4.4488   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -6.6139   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -8.5691   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -8.3637    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -5.2280    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -1.6427   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.0650    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.1248    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    1.5663    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    3.0767   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    1.9809   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    1.1154   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    3.6390   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8253    2.1452   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.2504   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4959    0.8321   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    2.6391   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    4.9330   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.8432    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    3.9451    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate	Generator

Chemical Formula

C₂₇H₃₃N₇O₁₀

Average Mass

615.6000 Da

Monoisotopic Mass

615.22889 Da

IUPAC Name

(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxyphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

Traditional Name

(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxyphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

CAS Registry Number

Not Available

SMILES

NC(NC(=O)C1=C(O)C(O)=CC=C1)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1

InChI Key

SDUJQEWEVFATFH-SJORKVTESA-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
Rhodococcus erythropolis	NPAtlas	24274668

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	0.39	ALOGPS
logP	-0.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	7.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.16 m³·mol⁻¹	ChemAxon
Polarizability	62.48 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

NPA003464

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30900652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bosello M, Zeyadi M, Kraas FI, Linne U, Xie X, Marahiel MA: Structural characterization of the heterobactin siderophores from Rhodococcus erythropolis PR4 and elucidation of their biosynthetic machinery. J Nat Prod. 2013 Dec 27;76(12):2282-90. doi: 10.1021/np4006579. Epub 2013 Nov 26. [PubMed:24274668 ]

Showing NP-Card for Heterobactin A (NP0012285)

MOL for NP0012285 (Heterobactin A)

3D MOL for NP0012285 (Heterobactin A)

3D SDF for NP0012285 (Heterobactin A)

3D-SDF for NP0012285 (Heterobactin A)

PDB for NP0012285 (Heterobactin A)

3D PDB for NP0012285 (Heterobactin A)

SMILES for NP0012285 (Heterobactin A)

INCHI for NP0012285 (Heterobactin A)

Structure for NP0012285 (Heterobactin A)

3D Structure for NP0012285 (Heterobactin A)