NP-MRD: Showing NP-Card for Amythiamicin B (NP0061485)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:15:56 UTC

Updated at

2022-04-28 06:15:56 UTC

NP-MRD ID

NP0061485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amythiamicin B

Description

N-[(2S)-3-hydroxy-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[(18R,25S,35R)-16,23,30,33-tetrahydroxy-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Amythiamicin B is found in Amycolatopsis sp. MI481-42F4. Based on a literature review very few articles have been published on N-[(2S)-3-hydroxy-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[(18R,25S,35R)-16,23,30,33-tetrahydroxy-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208152D          

 80 88  0  0  1  0            999 V2000
   -0.6706    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    4.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    3.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5198    3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    1.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -3.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -3.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5593   -3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -3.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -3.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -1.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4113   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -4.5689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -5.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -4.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -2.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8859    1.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    0.2843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0450    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669    2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    3.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    2.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2775    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    4.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556    3.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    4.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1008    4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    5.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899    5.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792    2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    2.6606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    3.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    4.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    4.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    4.9395    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  2  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  2  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 20 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  1  1  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 61 72  1  0  0  0  0
 72 73  1  0  0  0  0
 19 74  2  0  0  0  0
 74 75  1  0  0  0  0
 17 75  1  0  0  0  0
 16 76  2  0  0  0  0
 76 77  1  0  0  0  0
 14 77  1  0  0  0  0
 13 78  1  6  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
M  END

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
   -8.1587    3.0869   -4.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4143    1.9071   -3.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211    2.0107   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    3.1438   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    0.8226   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    1.2102   -1.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5415    2.0739   -2.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.2274   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    4.3670   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    3.4394   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    4.4405    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    4.3788    0.6222 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    3.0973   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    2.8216   -1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.6296   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5874   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    3.4298   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    2.2818   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.1634   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146    1.2243   -0.6530 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.3188   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508    0.2951   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960   -0.6506    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    0.4184   -0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4808   -0.5590   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7066   -1.5873   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6436   -2.5314   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068    0.1605   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    1.1175   -0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5625   -0.0850    1.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4297   -1.0857    2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -0.3930    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7538    0.8090    2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7881    0.6599    1.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9365   -0.1310    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7629   -1.4154    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893    0.3425    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    2.4127   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    3.2576   -1.8572 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.4384   -0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    1.5499    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    0.4005    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.2411    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -1.2473    2.6716 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -1.6100    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.5891    0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -2.8709    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -4.1220    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -5.2016    0.5572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -4.0494    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -2.9446    0.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -4.2546    0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4513   -5.7169    0.7491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9091   -6.0775    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -6.0373    2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -3.3591    1.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -2.7956    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -2.7289    1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.2866   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305   -3.2409   -1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -2.9686   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6177   -3.7676   -2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2730   -1.8021   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -1.1586   -2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8095    0.0546   -1.9750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2347   -0.3110   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4554   -1.3228   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4999    0.3047    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0378    1.6967    0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3366    2.3933    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3538    1.5999   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135    0.2164    1.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774    1.1961    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939    1.5192    3.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    1.9307    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    1.3228    0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.9020   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    3.5016    0.1998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047    3.2814    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    4.2812    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2521    2.8441   -4.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8272    3.3283   -5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    3.9352   -3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439    1.0105   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312    0.1734   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480    0.2188   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.2925   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.7977   -3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    5.0869    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    4.5368   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    4.1625   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747    1.1830   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -1.1330    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422   -2.1131   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969   -1.0501   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -3.4637   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0712   -1.9328    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3718   -1.3369    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6704   -1.0495    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1115   -0.0782    3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1372    1.7156    3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7710    0.8585    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682    1.6458    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1768   -1.6125   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193   -2.2742    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    2.7058   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.8959    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -4.3567    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -4.1778   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -6.3242    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -6.9297    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -6.4803   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -5.2211    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -5.3405    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -6.0150    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -7.0637    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -3.1052    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -1.9017   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858   -1.3790   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -4.2201   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9719   -1.3955   -3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137   -0.2655    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243    2.3130    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6671    1.6524    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609    2.9865    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1762    3.1095    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6419    0.5526   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2849    2.1606   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1940    2.0658    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2956   -0.7424    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    3.9129    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    5.1959    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142    4.5576    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 41  2  0
 41 40  1  0
 40 18  2  0
 18 17  1  0
 17 16  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 38  2  0
 38 39  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 79  2  0
 79 80  1  0
 79 78  1  0
 78 77  1  0
 77 76  2  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 77  6  1  0
 14 10  1  0
 16 15  1  0
 39 19  1  0
 34 30  1  0
 46 42  1  0
 51 47  1  0
 67 63  1  0
 76 75  1  0
  1 81  1  0
  1 82  1  0
  1 83  1  0
  2 84  1  0
  5 85  1  0
  5 86  1  0
  6 87  1  1
  7 88  1  0
 11 89  1  0
 17 91  1  0
 16 90  1  0
 38106  1  0
 24 92  1  0
 25 93  1  1
 26 94  1  0
 26 95  1  0
 27 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  6
 36104  1  0
 36105  1  0
 43107  1  0
 48108  1  0
 52109  1  6
 56117  1  0
 59118  1  0
 59119  1  0
 60120  1  0
 64121  1  0
 68122  1  1
 72130  1  0
 80131  1  0
 80132  1  0
 80133  1  0
 69123  1  6
 70124  1  0
 70125  1  0
 70126  1  0
 71127  1  0
 71128  1  0
 71129  1  0
 53110  1  6
 54111  1  0
 54112  1  0
 54113  1  0
 55114  1  0
 55115  1  0
 55116  1  0
M  END


  Mrv1652304282208152D          

 80 88  0  0  1  0            999 V2000
   -0.6706    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    4.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    3.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5198    3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    1.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -3.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -3.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5593   -3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -3.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -3.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -1.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4113   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -4.5689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -5.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -4.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -2.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8859    1.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    0.2843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0450    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669    2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    3.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    2.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2775    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    4.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556    3.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    4.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1008    4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    5.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899    5.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792    2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    2.6606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    3.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    4.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    4.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    4.9395    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  2  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  2  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 20 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  1  1  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 61 72  1  0  0  0  0
 72 73  1  0  0  0  0
 19 74  2  0  0  0  0
 74 75  1  0  0  0  0
 17 75  1  0  0  0  0
 16 76  2  0  0  0  0
 76 77  1  0  0  0  0
 14 77  1  0  0  0  0
 13 78  1  6  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)C[C@H]1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)C2=CSC(=N2)C2=CSC(=N2)[C@H](NC(=O)CNC(=O)C2=CSC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H53N15O9S6/c1-20(2)35-48-61-31(19-79-48)46-57-27(15-76-46)38-23(9-10-24(54-38)45-59-30(18-77-45)42(72)56-26(14-66)50(74)65-11-7-8-32(65)39(51)69)44-58-29(17-75-44)41(71)55-25(12-33(67)52-6)47-64-37(22(5)80-47)43(73)63-36(21(3)4)49-60-28(16-78-49)40(70)53-13-34(68)62-35/h9-10,15-21,25-26,32,35-36,66H,7-8,11-14H2,1-6H3,(H2,51,69)(H,52,67)(H,53,70)(H,55,71)(H,56,72)(H,62,68)(H,63,73)/t25-,26+,32+,35-,36+/m1/s1

> <INCHI_KEY>
ZVLJONLPGJUTCW-XJEYNYENSA-N

> <FORMULA>
C50H53N15O9S6

> <MOLECULAR_WEIGHT>
1200.43

> <EXACT_MASS>
1199.247495391

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
120.80193903494992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[(18R,25S,35R)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.959430950333329

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.855890381920453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94494860945898

> <JCHEM_PKA_STRONGEST_BASIC>
0.34775935421544124

> <JCHEM_POLAR_SURFACE_AREA>
348.4599999999999

> <JCHEM_REFRACTIVITY>
325.2956

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[(18R,25S,35R)-25,35-diisopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

> <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      -1.252   0.480   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.280  -1.060   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.176  -1.562   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.104  -0.333   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.221   0.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.749   2.950   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.664   3.560   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.567   4.255   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.646   5.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.936   6.194   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.240   7.568   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.377   6.738   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.901   6.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.437   6.849   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.236   5.532   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.735   5.885   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416   4.646   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.255   3.115   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.662   2.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.251   0.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.223  -1.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.865  -2.553   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.436  -3.128   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.542  -4.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.047  -6.123   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.944  -7.375   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       9.674  -6.820   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.183  -7.205   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.644  -7.260   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.708  -6.038   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.255  -6.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.450  -5.501   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.483  -6.700   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       1.411  -4.364   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.641  -3.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.768  -3.651   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.010  -2.742   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.934  -5.182   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.294  -8.090   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0       5.771  -8.529   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0       3.072  -9.026   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.405  -8.729   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.835  -9.299   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.057 -10.823   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      11.044  -8.345   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      12.475  -8.915   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.036  -5.039   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      14.853  -3.734   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      15.542  -1.849   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.890  -1.103   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.918   0.437   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      15.598   1.231   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      18.265   1.182   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      18.454   2.711   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      19.966   3.004   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.711   1.656   0.000  0.00  0.00           C+0
HETATM   57  S   UNK     0      19.660   0.531   0.000  0.00  0.00           S+0
HETATM   58  C   UNK     0      20.617   4.399   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.151   4.532   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      19.735   5.661   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      18.200   5.528   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.318   6.790   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.970   8.185   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      15.784   6.657   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      14.990   5.337   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.489   5.684   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.356   7.219   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.774   7.819   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.121   9.320   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.996  10.371   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0      16.594   9.769   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      17.549   4.132   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      16.015   3.999   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.692   3.633   0.000  0.00  0.00           C+0
HETATM   75  S   UNK     0      13.922   4.966   0.000  0.00  0.00           S+0
HETATM   76  C   UNK     0      10.862   7.420   0.000  0.00  0.00           C+0
HETATM   77  S   UNK     0       9.442   8.015   0.000  0.00  0.00           S+0
HETATM   78  C   UNK     0       6.845   8.499   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.150   9.317   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.485   9.220   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   78                                                  
CONECT   14   13   15   77                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   76                                                  
CONECT   17   16   18   75                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   74                                                  
CONECT   20   19   21   52                                                  
CONECT   21   20   22   49                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40   41                                                  
CONECT   40   39   29                                                       
CONECT   41   39                                                            
CONECT   42   28   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   24   48                                                       
CONECT   48   47   22                                                       
CONECT   49   21   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   20                                                       
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   53                                                       
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   72                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   64   69                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   61   73                                                       
CONECT   73   72                                                            
CONECT   74   19   75                                                       
CONECT   75   74   17                                                       
CONECT   76   16   77                                                       
CONECT   77   76   14                                                       
CONECT   78   13   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END

View in JSmol

Synonyms

Value

Source

N-[(2S)-3-Hydroxy-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[(18R,25S,35R)-16,23,30,33-tetrahydroxy-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazole-4-carboximidate

Generator

Chemical Formula

C₅₀H₅₃N₁₅O₉S₆

Average Mass

1200.4300 Da

Monoisotopic Mass

1199.24750 Da

IUPAC Name

N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[(18R,25S,35R)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

Traditional Name

N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[(18R,25S,35R)-25,35-diisopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C[C@H]1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)C2=CSC(=N2)C2=CSC(=N2)[C@H](NC(=O)CNC(=O)C2=CSC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)C(C)C

InChI Identifier

InChI=1S/C50H53N15O9S6/c1-20(2)35-48-61-31(19-79-48)46-57-27(15-76-46)38-23(9-10-24(54-38)45-59-30(18-77-45)42(72)56-26(14-66)50(74)65-11-7-8-32(65)39(51)69)44-58-29(17-75-44)41(71)55-25(12-33(67)52-6)47-64-37(22(5)80-47)43(73)63-36(21(3)4)49-60-28(16-78-49)40(70)53-13-34(68)62-35/h9-10,15-21,25-26,32,35-36,66H,7-8,11-14H2,1-6H3,(H2,51,69)(H,52,67)(H,53,70)(H,55,71)(H,56,72)(H,62,68)(H,63,73)/t25-,26+,32+,35-,36+/m1/s1

InChI Key

ZVLJONLPGJUTCW-XJEYNYENSA-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
Amycolatopsis sp. MI481-42F4	Bacteria	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
2,4-disubstituted 1,3-thiazole
Pyridine
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.4	ALOGPS
logP	2.96	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	348.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	325.3 m³·mol⁻¹	ChemAxon
Polarizability	120.8 Å³	ChemAxon
Number of Rings	9	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

163061631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amythiamicin B (NP0061485)

MOL for NP0061485 (Amythiamicin B)

3D MOL for NP0061485 (Amythiamicin B)

3D SDF for NP0061485 (Amythiamicin B)

3D-SDF for NP0061485 (Amythiamicin B)

PDB for NP0061485 (Amythiamicin B)

3D PDB for NP0061485 (Amythiamicin B)

SMILES for NP0061485 (Amythiamicin B)

INCHI for NP0061485 (Amythiamicin B)

Structure for NP0061485 (Amythiamicin B)

3D Structure for NP0061485 (Amythiamicin B)