NP-MRD: Showing NP-Card for Tsukubachelin B (NP0010897)

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Record Information

Version

2.0

Created at

2021-01-05 20:42:05 UTC

Updated at

2021-07-15 17:07:23 UTC

NP-MRD ID

NP0010897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tsukubachelin B

Provided By

NPAtlas

Description

Tsukubachelin B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Tsukubachelin B is found in Streptomyces sp. TM-74. Tsukubachelin B was first documented in 2013 (PMID: 22712554). Based on a literature review very few articles have been published on Tsukubachelin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

105105  0  0  0  0            999 V2000
    8.3342   -0.9729   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.1559   -2.5522 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.2962    1.1334   -1.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5708    2.5215   -1.8936 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9004    2.9639   -2.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0589    2.9943   -1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5562    1.8289   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    0.9952   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    1.4654    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.4523    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.0004   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.1743   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.8375   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.6834    0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2353    2.9507    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8289    3.4526    1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.5766    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.0682    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.2307    1.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.9088    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.8919    2.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2627   -2.2036    2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8372   -2.1392    1.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4606   -3.4163    0.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2662   -3.6925   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.7442   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.5792    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -4.3970   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -2.9631    1.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.3594    1.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9017   -3.6558    2.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2221   -4.2315    2.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4115   -3.4721    2.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6567   -4.1822    2.9107 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8490   -2.3205    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.1227   -0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -1.4680    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -0.5328   -0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9175   -1.1887   -1.8469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9969   -0.4525   -2.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    0.7387   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    1.0457    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.6012   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812    2.8486   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3844    2.7200   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1378    3.9690   -0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3280    5.2003   -0.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5034    4.9765   -1.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5860    5.6535   -2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    3.9351   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    3.9221   -2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7351   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -1.8247   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -1.2790   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    0.6326   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173    0.8404   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    2.8010   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    3.2332   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    2.4792   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7421    4.0660   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    3.4988   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232    3.7629   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    0.9230   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949    2.1109    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    2.5369    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    1.2705   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    3.7507   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.9127    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    3.1017    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.8707    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -0.6123    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.9544    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -3.0231    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -2.4532    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -2.0304    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -1.3133    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -4.2862    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.8945   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -5.0355   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -4.3916   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -5.6161   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -2.2567    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -4.3091    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -2.7168    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -4.3534    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -4.5759    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -5.2670    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -3.4476    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418   -2.4876    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -5.2119    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532   -3.9386    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -1.3467    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.3993   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658   -2.2496   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553   -1.1622   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.5926   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    1.3871   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133    3.0689    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617    2.0390    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8006    2.2133   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0785    4.0153   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811    4.0093    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006    6.0821   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6622    5.3953    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5336    5.8811   -2.9454 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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 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
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 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 44  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  1  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  6 61  1  0  0  0  0
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  8 63  1  0  0  0  0
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M  END

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
    8.3342   -0.9729   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.1559   -2.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    1.1334   -1.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5708    2.5215   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    2.9639   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.9943   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5562    1.8289   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    0.9952   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    1.4654    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.4523    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.0004   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.1743   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.8375   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.6834    0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2353    2.9507    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    3.4526    1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.5766    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.0682    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.2307    1.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.9088    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2627   -2.2036    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -2.1392    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -3.4163    0.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2662   -3.6925   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.7442   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.5792    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -4.3970   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -2.9631    1.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.3594    1.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9017   -3.6558    2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -4.2315    2.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -3.4721    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   -4.1822    2.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -2.3205    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.1227   -0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -1.4680    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -0.5328   -0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9175   -1.1887   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121343D          

105105  0  0  0  0            999 V2000
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   -8.5336    5.8811   -2.9454 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
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 47104  1  0  0  0  0
 49105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010897

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H54N10O12/c1-31-18(8-4-12-37(49)17-42)25(44)36-23(16-41)29(48)39(51)13-5-9-19(32-2)24(43)33-20(7-3-11-30)26(45)35-22(15-40)27(46)34-21-10-6-14-38(50)28(21)47/h17-23,31-32,40-41,49-51H,3-16,30H2,1-2H3,(H,33,43)(H,34,46)(H,35,45)(H,36,44)/t18-,19-,20-,21+,22-,23+/m0/s1

> <INCHI_KEY>
UOBSAMDBIABJEC-GTCOKDGPSA-N

> <FORMULA>
C29H54N10O12

> <MOLECULAR_WEIGHT>
734.809

> <EXACT_MASS>
734.392267219

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.25903521319873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(1S)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-9.242367819287766

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
8.075648865571816

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6727836957509075

> <JCHEM_PKA_STRONGEST_BASIC>
9.720876100673417

> <JCHEM_POLAR_SURFACE_AREA>
328.56

> <JCHEM_REFRACTIVITY>
177.51290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(1S)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
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  5 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  9 64  1  0
 13 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 16 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  1
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 29 82  1  0
 30 83  1  6
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 37 92  1  0
 38 93  1  6
 39 94  1  0
 39 95  1  0
 40 96  1  0
 43 97  1  0
 44 98  1  1
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 49105  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  C   UNK     0       8.334  -0.973  -1.989  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.598   0.156  -2.552  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.296   1.133  -1.487  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.571   2.522  -1.894  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.900   2.964  -2.316  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.059   2.994  -1.441  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.556   1.829  -0.813  0.00  0.00           N+0
HETATM    8  O   UNK     0      11.462   0.995  -1.423  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.127   1.465   0.515  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.567   0.452   1.079  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.825   1.000  -1.168  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.129   0.174  -1.759  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.266   1.837  -0.178  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.840   1.683   0.143  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.235   2.951   0.604  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.829   3.453   1.771  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.798   0.577   1.149  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.849  -0.068   1.458  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.582   0.231   1.776  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.463   0.909   1.478  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.576  -0.892   2.737  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.263  -2.204   2.076  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.837  -2.139   1.535  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.461  -3.416   0.868  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.266  -3.692  -0.247  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.903  -4.744  -1.124  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.991  -3.579   0.785  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.397  -4.397  -0.123  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.949  -2.963   1.570  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.403  -3.359   1.332  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.902  -3.656   2.652  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.222  -4.231   2.924  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.412  -3.472   2.508  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.657  -4.182   2.911  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.849  -2.321   0.437  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.999  -2.123  -0.578  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.947  -1.468   0.363  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.023  -0.533  -0.804  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.918  -1.189  -1.847  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.997  -0.453  -2.997  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.542   0.739  -0.286  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.190   1.046   0.905  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.382   1.601  -1.013  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.881   2.849  -0.453  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.384   2.720  -0.325  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.138   3.969  -0.113  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.328   5.200  -0.408  0.00  0.00           C+0
HETATM   48  N   UNK     0      -7.503   4.976  -1.553  0.00  0.00           N+0
HETATM   49  O   UNK     0      -7.586   5.654  -2.696  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.512   3.935  -1.440  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.451   3.922  -2.090  0.00  0.00           O+0
HETATM   52  H   UNK     0       9.396  -0.735  -1.888  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.185  -1.825  -2.707  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.921  -1.279  -0.994  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.246   0.633  -3.257  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.817   0.840  -0.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.825   2.801  -2.720  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.229   3.233  -1.058  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.156   2.479  -3.342  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.742   4.066  -2.672  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.946   3.499  -1.953  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.823   3.763  -0.601  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.145   0.923  -2.360  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.395   2.111   1.015  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.825   2.537   0.306  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.294   1.270  -0.732  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.430   3.751  -0.166  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.161   2.913   0.721  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.720   3.102   1.927  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.785   0.871   2.205  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.778  -0.612   3.464  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.578  -0.954   3.181  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.281  -3.023   2.818  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.980  -2.453   1.266  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.205  -2.030   2.458  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.780  -1.313   0.836  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.761  -4.286   1.628  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.773  -2.894  -0.688  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.757  -5.035  -1.793  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.118  -4.392  -1.854  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.519  -5.616  -0.597  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.769  -2.257   2.305  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.361  -4.309   0.716  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.833  -2.717   3.338  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.151  -4.353   3.206  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.308  -4.576   4.008  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.234  -5.267   2.389  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.537  -3.448   1.378  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.442  -2.488   2.970  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.553  -5.212   2.729  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.953  -3.939   3.856  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.734  -1.347   1.016  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.056  -0.399  -1.277  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.666  -2.250  -1.957  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.955  -1.162  -1.393  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.838  -0.593  -3.528  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.675   1.387  -1.970  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.413   3.069   0.508  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.562   2.039   0.568  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.801   2.213  -1.232  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.079   4.015  -0.739  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.481   4.009   0.963  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.001   6.082  -0.544  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.662   5.395   0.483  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.534   5.881  -2.945  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55                                                  
CONECT    3    2    4   11   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   59   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   63                                                       
CONECT    9    7   10   64                                                  
CONECT   10    9                                                            
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   65                                                  
CONECT   14   13   15   17   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   69                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   70                                                       
CONECT   21   19   22   71   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   25   27   77                                             
CONECT   25   24   26   78                                                  
CONECT   26   25   79   80   81                                             
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   82                                                  
CONECT   30   29   31   35   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   88   89                                             
CONECT   34   33   90   91                                                  
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   92                                                  
CONECT   38   37   39   41   93                                             
CONECT   39   38   40   94   95                                             
CONECT   40   39   96                                                       
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   97                                                  
CONECT   44   43   45   50   98                                             
CONECT   45   44   46   99  100                                             
CONECT   46   45   47  101  102                                             
CONECT   47   46   48  103  104                                             
CONECT   48   47   49   50                                                  
CONECT   49   48  105                                                       
CONECT   50   48   51   44                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  210    0
END

RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
    8.3342   -0.9729   -1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.1559   -2.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    1.1334   -1.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5708    2.5215   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    2.9639   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.9943   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5562    1.8289   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    0.9952   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    1.4654    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.4523    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    1.0004   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.1743   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.8375   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.6834    0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2353    2.9507    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    3.4526    1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.5766    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.0682    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.2307    1.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.9088    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.8919    2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.2036    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -2.1392    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -3.4163    0.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2662   -3.6925   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.7442   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -3.5792    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -4.3970   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -2.9631    1.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.3594    1.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9017   -3.6558    2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -4.2315    2.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -3.4721    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   -4.1822    2.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -2.3205    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.1227   -0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -1.4680    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -0.5328   -0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9175   -1.1887   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -0.4525   -2.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    0.7387   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    1.0457    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.6012   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812    2.8486   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3844    2.7200   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1378    3.9690   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4418   -2.4876    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -5.2119    2.7288 H   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
(2S)-N-(1-{[(4S)-4-{[(1S)-4-amino-1-[(2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]butyl]-C-hydroxycarbonimidoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl)-5-(N-hydroxyformamido)-2-(methylamino)pentanimidate	Generator

Chemical Formula

C₂₉H₅₄N₁₀O₁₂

Average Mass

734.8090 Da

Monoisotopic Mass

734.39227 Da

IUPAC Name

(2S)-N-[(1R)-1-{[(4S)-4-{[(1S)-4-amino-1-{[(1S)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-4-(methylamino)butyl](hydroxy)carbamoyl}-2-hydroxyethyl]-5-(N-hydroxyformamido)-2-(methylamino)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@@H](CCCN(O)C=O)C(=O)NC(CO)C(=O)N(O)CCC[C@H](NC)C(=O)N[C@@H](CCCN)C(=O)NC(CO)C(=O)N[C@@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C29H54N10O12/c1-31-18(8-4-12-37(49)17-42)25(44)36-23(16-41)29(48)39(51)13-5-9-19(32-2)24(43)33-20(7-3-11-30)26(45)35-22(15-40)27(46)34-21-10-6-14-38(50)28(21)47/h17-23,31-32,40-41,49-51H,3-16,30H2,1-2H3,(H,33,43)(H,34,46)(H,35,45)(H,36,44)/t18-,19-,20-,21+,22?,23?/m0/s1

InChI Key

UOBSAMDBIABJEC-GTCOKDGPSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. TM-74	NPAtlas	22712554

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Delta-lactam
Piperidinone
Piperidine
Fatty acyl
Fatty amide
N-acyl-amine
Lactam
Hydroxamic acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Primary aliphatic amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-9.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	328.56 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	75.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014995

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kodani S, Kobayakawa F, Hidaki M: Isolation and structure determination of new siderophore tsukubachelin B from Streptomyces sp. TM-74. Nat Prod Res. 2013;27(9):775-81. doi: 10.1080/14786419.2012.698412. Epub 2012 Jun 19. [PubMed:22712554 ]

Showing NP-Card for Tsukubachelin B (NP0010897)

MOL for NP0010897 (Tsukubachelin B)

3D MOL for NP0010897 (Tsukubachelin B)

3D SDF for NP0010897 (Tsukubachelin B)

3D-SDF for NP0010897 (Tsukubachelin B)

PDB for NP0010897 (Tsukubachelin B)

3D PDB for NP0010897 (Tsukubachelin B)

SMILES for NP0010897 (Tsukubachelin B)

INCHI for NP0010897 (Tsukubachelin B)

Structure for NP0010897 (Tsukubachelin B)

3D Structure for NP0010897 (Tsukubachelin B)