NP-MRD: Showing NP-Card for Microginin 99B (NP0070114)

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Record Information

Version

2.0

Created at

2022-04-28 15:23:09 UTC

Updated at

2022-04-28 15:23:10 UTC

NP-MRD ID

NP0070114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 99B

Description

(2S)-1-[(2S)-2-[(2S,3S)-2-{[(2S)-2-{[(3R)-3-amino-10,10-dichloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Microginin 99B is found in Microcystis aeruginosa NIES-99. Based on a literature review very few articles have been published on (2S)-1-[(2S)-2-[(2S,3S)-2-{[(2S)-2-{[(3R)-3-amino-10,10-dichloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217232D          

 55 57  0  0  1  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 15 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  6  0  0  0
 40 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 54  1  6  0  0  0
  3 55  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
   -2.2404    3.7196    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    4.0110    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    2.9715    0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.4415   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.5936    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3197    0.6952   -0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.1446    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -0.1433    1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.0373    0.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7257   -2.0899   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -3.0543   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.8261   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -3.7367   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -4.8985   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -5.8173   -2.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -5.1308   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -4.2158   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.6951    1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.9638    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.5954    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -2.6195    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -2.7101    1.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5952   -3.4201    2.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -1.2769    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992   -1.3144    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493   -0.0097    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.9063    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.4504   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    2.4696   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    3.6037   -0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3944    4.7407   -2.3513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    4.4982    0.5006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.4861   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.4902   -1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    1.3748   -0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801    1.2629   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    1.3726    0.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4877    2.6061    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    2.8737   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    3.7396   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972    4.0090   -2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2499    3.4388   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504    3.7210   -3.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    2.5761   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864    2.2817   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.1560    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480    0.2597    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -1.1845    0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -1.5925   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -3.0906   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -3.4880    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036   -2.3114    0.8271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0076   -2.5494    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -1.8361    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546   -3.5881    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    2.6659    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    4.3450    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    4.1033    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    4.1602    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    5.0069    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    2.8721    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    2.6564   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    3.9807   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    4.1869   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    1.2587    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    0.6988   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.5458   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.6253   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.5971   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.9099   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.5470   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -5.7642   -2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -6.0460   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -4.3939    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -2.0084    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -3.6087    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -2.0240    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -3.2231    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -4.4213    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -3.2049    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -0.9455    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.6265    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -1.8864    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -2.0103    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939   -0.1355    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    0.5258    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.7967    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    0.4427   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    1.9786    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    0.6747   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    1.9640   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    2.8067   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134    3.2620   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.9803   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.4294   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    2.1448   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.4996    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    3.4590    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626    2.5830    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    4.2332   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    4.7007   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0736    3.0920   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5353    2.1098   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    1.5858    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.1160   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -1.5681   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -3.1200    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -3.6130   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903   -3.5871   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -4.4402    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -2.1509    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7421   -3.4937    3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  1  0
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  9 10  1  0
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 11 12  2  0
 12 13  1  0
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 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
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  5 33  1  0
 33 34  2  0
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 40 41  1  0
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 37 46  1  0
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 50 51  1  0
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 53 55  1  0
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 17 11  1  0
 45 39  1  0
 52 48  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  1
  6 66  1  0
  9 67  1  6
 10 68  1  0
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 16 73  1  0
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 18 75  1  0
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 22 78  1  6
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 27 88  1  0
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 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  1
 36 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  1
 38 98  1  0
 38 99  1  0
 40100  1  0
 41101  1  0
 43102  1  0
 44103  1  0
 45104  1  0
 49105  1  0
 49106  1  0
 50107  1  0
 50108  1  0
 51109  1  0
 51110  1  0
 52111  1  6
 55112  1  0
M  END


  Mrv1652304282217232D          

 55 57  0  0  1  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 15 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  6  0  0  0
 40 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 54  1  6  0  0  0
  3 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H57Cl2N5O8/c1-4-25(2)36(39(53)46(3)33(23-27-15-19-30(49)20-16-27)38(52)47-21-9-11-32(47)40(54)55)45-37(51)31(22-26-13-17-29(48)18-14-26)44-35(50)24-28(43)10-7-5-6-8-12-34(41)42/h13-20,25,28,31-34,36,48-49H,4-12,21-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t25-,28+,31-,32-,33-,36-/m0/s1

> <INCHI_KEY>
HMHRNIZGBIMILY-MWVFIWJRSA-N

> <FORMULA>
C40H57Cl2N5O8

> <MOLECULAR_WEIGHT>
806.82

> <EXACT_MASS>
805.3584192

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.10163795549472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(3R)-3-amino-10,10-dichlorodecanamido]-3-(4-hydroxyphenyl)propanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.73343934738478

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.458218644859949

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.380551446582702

> <JCHEM_PKA_STRONGEST_BASIC>
8.975896702622768

> <JCHEM_POLAR_SURFACE_AREA>
202.6

> <JCHEM_REFRACTIVITY>
211.3666000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(3R)-3-amino-10,10-dichlorodecanamido]-3-(4-hydroxyphenyl)propanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.073   0.144   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.104   1.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.334   2.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.173   2.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.317   3.332   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.782   2.856   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.997   4.838   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   52 Cl   UNK     0      26.674  -1.540   0.000  0.00  0.00          Cl+0
HETATM   53 Cl   UNK     0      25.340  -3.850   0.000  0.00  0.00          Cl+0
HETATM   54  N   UNK     0      16.004  -0.000   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   15                                                            
CONECT   36   12   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40    8   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   44                                                            
CONECT   55    3                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-[(2S)-2-[(2S,3S)-2-{[(2S)-2-{[(3R)-3-amino-10,10-dichloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₄₀H₅₇Cl₂N₅O₈

Average Mass

806.8200 Da

Monoisotopic Mass

805.35842 Da

IUPAC Name

(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(3R)-3-amino-10,10-dichlorodecanamido]-3-(4-hydroxyphenyl)propanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(3R)-3-amino-10,10-dichlorodecanamido]-3-(4-hydroxyphenyl)propanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C40H57Cl2N5O8/c1-4-25(2)36(39(53)46(3)33(23-27-15-19-30(49)20-16-27)38(52)47-21-9-11-32(47)40(54)55)45-37(51)31(22-26-13-17-29(48)18-14-26)44-35(50)24-28(43)10-7-5-6-8-12-34(41)42/h13-20,25,28,31-34,36,48-49H,4-12,21-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t25-,28+,31-,32-,33-,36-/m0/s1

InChI Key

HMHRNIZGBIMILY-MWVFIWJRSA-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
Microcystis aeruginosa NIES-99	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoleucine or derivatives
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	2.73	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.6 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	211.37 m³·mol⁻¹	ChemAxon
Polarizability	86.1 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Microginin 99B (NP0070114)

MOL for NP0070114 (Microginin 99B)

3D MOL for NP0070114 (Microginin 99B)

3D SDF for NP0070114 (Microginin 99B)

3D-SDF for NP0070114 (Microginin 99B)

PDB for NP0070114 (Microginin 99B)

3D PDB for NP0070114 (Microginin 99B)

SMILES for NP0070114 (Microginin 99B)

INCHI for NP0070114 (Microginin 99B)

Structure for NP0070114 (Microginin 99B)

3D Structure for NP0070114 (Microginin 99B)