NP-MRD: Showing NP-Card for Pretubulysin (NP0008474)

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Record Information

Version

2.0

Created at

2020-12-09 06:03:19 UTC

Updated at

2021-07-15 17:00:31 UTC

NP-MRD ID

NP0008474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pretubulysin

Provided By

NPAtlas

Description

Pretubulysin is found in Archangium. Pretubulysin was first documented in 2009 (PMID: 19431172). Based on a literature review a small amount of articles have been published on Pretubulysin (PMID: 33930251) (PMID: 32741936) (PMID: 31352048) (PMID: 31025870).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012119563D          

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 35 36  2  0  0  0  0
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 37 38  1  0  0  0  0
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 25 43  2  0  0  0  0
 43 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 14  9  1  0  0  0  0
 44 23  1  0  0  0  0
 36 31  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  6  0  0  0
  6 58  1  0  0  0  0
  9 59  1  6  0  0  0
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 45 96  1  1  0  0  0
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 46 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008474

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1

> <INCHI_KEY>
IUQKJKPHUBJDJV-UMNBWOBWSA-N

> <FORMULA>
C36H55N5O5S

> <MOLECULAR_WEIGHT>
669.93

> <EXACT_MASS>
669.392391065

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.7383571248161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
2.9150709076621757

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.349938943841128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9604921887584315

> <JCHEM_PKA_STRONGEST_BASIC>
7.085604967635089

> <JCHEM_POLAR_SURFACE_AREA>
131.94

> <JCHEM_REFRACTIVITY>
185.24080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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   -5.9270   -0.0067   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    0.9143   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1814   -0.6822   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3254    1.0109    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    1.2012    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  9 10  1  0
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  5 16  1  0
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 18 20  1  0
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  9 59  1  6
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 38 90  1  1
 39 91  1  0
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 45 96  1  1
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 46 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
 47102  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      -2.870   3.097   1.508  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.408   2.053   2.442  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.458   1.165   1.837  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.948   0.234   2.950  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.992   0.349   0.642  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.244  -0.358   0.183  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.927  -0.007  -0.979  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.544   0.914  -1.704  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.162  -0.777  -1.352  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.181  -0.682  -0.213  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.793   0.704  -0.189  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.393   1.052  -1.547  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.294   0.958  -2.619  0.00  0.00           C+0
HETATM   14  N   UNK     0      -7.776  -0.362  -2.544  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.465  -1.343  -3.305  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.019  -0.692   0.927  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.632  -1.656   1.638  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.702  -0.994   0.699  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.248  -2.259   1.391  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.711  -0.408  -0.135  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.325   1.011   0.115  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.266   1.201   1.491  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.558   0.391   1.506  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.752   0.821   1.112  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.779   0.026   1.183  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.135   0.455   0.749  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.365   1.633   0.346  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.209  -0.439   0.774  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.545  -0.170   0.391  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.584   0.252  -1.062  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.074  -0.747  -1.993  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.771  -0.760  -2.411  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.277  -1.711  -3.292  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.085  -2.699  -3.796  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.420  -2.700  -3.381  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.885  -1.751  -2.508  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.232   0.891   1.183  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.369   0.606   2.640  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.067   1.808   3.269  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.289  -0.534   2.922  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.913  -1.163   2.068  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.435  -0.891   4.253  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.561  -1.239   1.673  0.00  0.00           C+0
HETATM   44  S   UNK     0       1.887  -1.198   1.999  0.00  0.00           S+0
HETATM   45  C   UNK     0      -0.900  -0.681  -1.627  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.168  -0.179  -2.205  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.289  -0.092  -2.381  0.00  0.00           C+0
HETATM   48  H   UNK     0      -3.100   2.826   0.460  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.778   3.208   1.636  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.330   4.094   1.756  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.914   2.582   3.309  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.592   1.454   2.908  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.306   1.772   1.522  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.134  -0.339   3.367  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.484   0.854   3.734  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.717  -0.422   2.544  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.715   1.006  -0.147  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.561  -1.134   0.777  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.863  -1.857  -1.481  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.977  -1.419  -0.384  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.698  -0.919   0.760  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.604   0.703   0.555  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.998   1.459   0.005  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.138   0.285  -1.761  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.836   2.053  -1.512  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.591   1.772  -2.441  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.757   1.084  -3.624  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.169  -0.780  -3.988  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.122  -1.919  -2.618  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.834  -1.995  -3.929  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.933  -2.026   2.409  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.082  -2.982   1.322  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.403  -2.706   0.842  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.305  -0.975   0.027  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.124   1.724  -0.134  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.526   1.232  -0.612  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.376   0.727   2.274  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.429   2.236   1.787  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.004  -1.433   1.112  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.135  -1.139   0.393  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.628   0.497  -1.376  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.029   1.218  -1.205  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.074  -0.013  -2.068  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.229  -1.709  -3.619  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.697  -3.441  -4.489  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.028  -3.494  -3.797  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.932  -1.786  -2.204  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.244   1.035   0.759  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.685   1.835   1.076  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.438   0.453   3.198  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.394   2.665   3.206  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.055   2.008   2.791  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.223   1.545   4.349  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.652  -1.291   4.806  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.282  -2.068   1.815  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.855  -1.774  -1.829  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.050  -0.717  -1.839  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.075  -0.290  -3.326  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.245   0.913  -2.026  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.212  -0.271  -1.790  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.448  -0.604  -3.367  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.126   0.986  -2.579  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   16   57                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   68   69   70                                             
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   71   72   73                                             
CONECT   20   18   21   45   74                                             
CONECT   21   20   22   75   76                                             
CONECT   22   21   23   77   78                                             
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   79                                                  
CONECT   29   28   30   37   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   85                                                  
CONECT   35   34   36   86                                                  
CONECT   36   35   31   87                                                  
CONECT   37   29   38   88   89                                             
CONECT   38   37   39   40   90                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   94                                                       
CONECT   43   25   44   95                                                  
CONECT   44   43   23                                                       
CONECT   45   20   46   47   96                                             
CONECT   46   45   97   98   99                                             
CONECT   47   45  100  101  102                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  208    0
END

RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
   -2.8698    3.0972    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    2.0531    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    1.1645    1.8372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9483    0.2337    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.3486    0.6423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2437   -0.3577    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270   -0.0067   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    0.9143   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619   -0.7766   -1.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1814   -0.6822   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926    0.7040   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3932    1.0524   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2941    0.9582   -2.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -0.3615   -2.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4652   -1.3435   -3.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -0.6919    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.6561    1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -0.9935    0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2589    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -0.4083   -0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3254    1.0109    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    1.2012    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.3912    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.8211    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.0256    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.4553    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650    1.6334    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.4393    0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -0.1698    0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5838    0.2515   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -0.7466   -1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -0.7600   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.7108   -3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -2.6988   -3.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -2.7004   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -1.7512   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.8906    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    0.6056    2.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0671    1.8083    3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -0.5335    2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -1.1631    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348   -0.8911    4.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -1.2394    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.1983    1.9989 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.6814   -1.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1683   -0.1791   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.0923   -2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999    2.8263    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    3.2076    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    4.0936    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    2.5816    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    1.4537    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    1.7715    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.3392    3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    0.8544    3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -0.4217    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.0062   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.1337    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -1.8569   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9766   -1.4185   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982   -0.9185    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041    0.7034    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979    1.4592    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1379    0.2845   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1354   -1.1390    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    0.4973   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.2176   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -0.0125   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6975   -3.4412   -4.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -3.4935   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325   -1.7860   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    1.0347    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    1.8349    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.4526    3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942    2.6650    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549    2.0078    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    1.5450    4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.2908    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -2.0676    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -1.7744   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.7172   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.2895   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    0.9134   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -0.2707   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -0.6038   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.9861   -2.5792 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,4R)-2-Methyl-4-(((2-((3R)-4-methyl-3-(methyl(N-(((2R)-1-methyl-2-piperidinyl)carbonyl)-L-isoleucyl)amino)pentyl)-1,3-thiazol-4-yl)carbonyl)amino)-5-phenylpentanoic acid	MeSH
(2S,4R)-4-{[hydroxy({2-[(3R)-3-[(2S,3S)-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-N,3-dimethylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-2-methyl-5-phenylpentanoate	Generator

Chemical Formula

C₃₆H₅₅N₅O₅S

Average Mass

669.9300 Da

Monoisotopic Mass

669.39239 Da

IUPAC Name

(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

Traditional Name

(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@H](C[C@H](C)C(O)=O)CC1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1

InChI Key

IUQKJKPHUBJDJV-UMNBWOBWSA-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
Archangium	NPAtlas	19431172

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.41	ALOGPS
logP	2.92	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.94 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.24 m³·mol⁻¹	ChemAxon
Polarizability	75.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018790

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44195319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ullrich A, Chai Y, Pistorius D, Elnakady YA, Herrmann JE, Weissman KJ, Kazmaier U, Muller R: Pretubulysin, a potent and chemically accessible tubulysin precursor from Angiococcus disciformis. Angew Chem Int Ed Engl. 2009;48(24):4422-5. doi: 10.1002/anie.200900406. [PubMed:19431172 ]
Xu X, Fan M, Qi J, Yao L: Design, synthesis, and antitumor activity evaluation of pretubulysin analogs. Chem Biol Drug Des. 2021 Sep;98(3):341-351. doi: 10.1111/cbdd.13852. Epub 2021 Jun 8. [PubMed:33930251 ]
Ouyang B, Wang L, Qi J, Fan M, Wang H, Yao L: Synthesis and Evaluation of Biological Properties of 2-Amino-thiazole-4-carboxamides: Amide Linkage Analogues of Pretubulysin. Biol Pharm Bull. 2020;43(8):1154-1158. doi: 10.1248/bpb.b20-00278. [PubMed:32741936 ]
Truebenbach I, Zhang W, Wang Y, Kern S, Hohn M, Reinhard S, Gorges J, Kazmaier U, Wagner E: Co-delivery of pretubulysin and siEG5 to EGFR overexpressing carcinoma cells. Int J Pharm. 2019 Oct 5;569:118570. doi: 10.1016/j.ijpharm.2019.118570. Epub 2019 Jul 26. [PubMed:31352048 ]
Truebenbach I, Kern S, Loy DM, Hohn M, Gorges J, Kazmaier U, Wagner E: Combination Chemotherapy of L1210 Tumors in Mice with Pretubulysin and Methotrexate Lipo-Oligomer Nanoparticles. Mol Pharm. 2019 Jun 3;16(6):2405-2417. doi: 10.1021/acs.molpharmaceut.9b00038. Epub 2019 May 13. [PubMed:31025870 ]

Showing NP-Card for Pretubulysin (NP0008474)

MOL for NP0008474 (Pretubulysin)

3D MOL for NP0008474 (Pretubulysin)

3D SDF for NP0008474 (Pretubulysin)

3D-SDF for NP0008474 (Pretubulysin)

PDB for NP0008474 (Pretubulysin)

3D PDB for NP0008474 (Pretubulysin)

SMILES for NP0008474 (Pretubulysin)

INCHI for NP0008474 (Pretubulysin)

Structure for NP0008474 (Pretubulysin)

3D Structure for NP0008474 (Pretubulysin)