Np mrd loader

Showing NP-Card for Tasiamide (NP0004348)

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Record Information
Version2.0
Created at2020-12-09 01:50:17 UTC
Updated at2021-07-15 16:48:56 UTC
NP-MRD IDNP0004348
Secondary Accession NumbersNone
Natural Product Identification
Common NameTasiamide
Provided ByNPAtlasNPAtlas Logo
DescriptionTasiamide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Tasiamide is found in Symploca. Tasiamide was first documented in 2002 (PMID: 12350160). Based on a literature review very few articles have been published on Tasiamide.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004348 (Tasiamide)


  Mrv1652307012117523D          

126127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004348 (Tasiamide)

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
  -11.6186   -0.3453    3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004348 (Tasiamide)


  Mrv1652307012117523D          

126127  0  0  0  0            999 V2000
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    8.5239    0.3590    1.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    1.2022    1.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7890    0.1770    1.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2596   -1.0909    1.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9823   -0.5765    2.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3862    0.0293    3.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1942    1.2194    4.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449   -0.7501    4.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622   -0.2467    6.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -1.9670   -2.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5079   -2.8144   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.2304   -3.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0804   -0.3425   -4.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26-,27-,29-,30-,31-,32+,35-,36-/m0/s1

> <INCHI_KEY>
LNEYJLFOLWPLKO-JQEFZHILSA-N

> <FORMULA>
C42H67N7O10

> <MOLECULAR_WEIGHT>
830.037

> <EXACT_MASS>
829.494941385

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.91957678398275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-{4-carbamoyl-2-[(2S)-2-[(2S,3S)-2-hydroxy-3-methylpentanamido]-N,4-dimethylpentanamido]butanamido}-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.0206749986666648

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33934265292741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.874173576105651

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5676613053539241

> <JCHEM_POLAR_SURFACE_AREA>
237.84999999999997

> <JCHEM_REFRACTIVITY>
218.48029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-{4-carbamoyl-2-[(2S)-2-[(2S,3S)-2-hydroxy-3-methylpentanamido]-N,4-dimethylpentanamido]butanamido}-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004348 (Tasiamide)

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
  -11.6186   -0.3453    3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3234    0.0324    2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2331    0.3317    3.6491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7505    1.5106    4.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478    0.7933    3.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1849    1.9729    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150   -0.2141    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996   -1.3713    2.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664    0.1599    0.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -0.6335   -0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4053   -0.8327   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6933   -1.5607   -0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6048   -1.7312   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4280   -2.9111   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -0.2070   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.0181    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.0372   -1.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -0.1821   -3.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.5336   -1.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.9515   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    2.6712   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.9060   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    3.2234    1.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    2.8305   -1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.4246   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.4435   -0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.2237   -1.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.1055   -1.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6238   -0.5337   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004348 (Tasiamide)

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     -11.619  -0.345   3.392  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.323   0.032   2.651  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.233   0.332   3.649  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.751   1.511   4.492  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.948   0.793   3.044  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.185   1.973   2.330  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.315  -0.214   2.132  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.000  -1.371   2.494  0.00  0.00           O+0
HETATM    9  N   UNK     0      -7.066   0.160   0.807  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.475  -0.634  -0.262  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.405  -0.833  -1.394  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.693  -1.561  -0.932  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.605  -1.731  -2.160  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.428  -2.911  -0.375  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.102  -0.207  -0.539  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.413  -0.018   0.550  0.00  0.00           O+0
HETATM   17  N   UNK     0      -4.405   0.037  -1.723  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.042  -0.182  -3.010  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.063   0.534  -1.732  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.788   1.952  -1.500  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.251   2.671  -0.305  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.709   2.906  -0.194  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.303   3.223   1.046  0.00  0.00           N+0
HETATM   24  O   UNK     0      -5.431   2.830  -1.212  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.017  -0.425  -1.325  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.336  -1.444  -0.683  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.644  -0.224  -1.660  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.440  -1.105  -1.374  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.624  -0.534  -0.727  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.439   0.361   0.128  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.915  -0.959  -1.038  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.185  -0.505  -0.464  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.451   0.917  -0.602  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.393   1.570  -1.058  0.00  0.00           O+0
HETATM   35  N   UNK     0       5.583   1.694  -0.347  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.336   3.176  -0.383  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.949   1.276  -0.208  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.333   0.740  -1.559  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.626   0.190  -1.820  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.785  -1.176  -1.559  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.923  -1.875  -1.797  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.015  -1.198  -2.338  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.884   0.129  -2.599  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.720   0.831  -2.352  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.229   0.404   0.905  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.394  -0.377   1.388  0.00  0.00           O+0
HETATM   47  N   UNK     0       8.524   0.359   1.569  0.00  0.00           N+0
HETATM   48  C   UNK     0       9.675   1.202   1.331  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.789   0.177   1.280  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.260  -1.091   1.886  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.982  -0.577   2.569  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.386   0.029   3.855  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.194   1.219   4.187  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.045  -0.750   4.819  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.462  -0.247   6.052  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.751  -1.967  -2.566  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.508  -2.814  -2.876  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.111  -1.230  -3.803  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.080  -0.343  -4.405  0.00  0.00           C+0
HETATM   60  H   UNK     0     -11.365  -0.620   4.438  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.062  -1.194   2.854  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.345   0.476   3.345  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.034  -0.794   1.984  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.590   0.905   2.024  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.136  -0.514   4.363  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.466   2.447   3.966  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.318   1.458   5.510  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.846   1.468   4.514  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.208   1.000   3.856  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.847   1.823   1.640  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.330   1.146   0.504  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.358  -1.666   0.227  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.052  -1.457  -2.227  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.799   0.117  -1.827  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.257  -0.939  -0.234  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.258  -2.606  -2.722  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.542  -0.769  -2.744  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.624  -1.881  -1.751  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.275  -2.961   0.711  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.593  -3.428  -0.939  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.329  -3.554  -0.609  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.957   0.366  -3.168  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.036  -1.266  -3.226  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.351   0.221  -3.838  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.850   0.502  -2.940  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.033   2.594  -2.409  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.645   2.053  -1.486  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.777   3.695  -0.328  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.857   2.237   0.659  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.560   4.196   1.258  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.474   2.474   1.736  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.407   0.671  -2.133  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.038  -1.855  -0.558  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.980  -1.714  -1.803  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.982  -1.124  -0.851  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.084  -0.799   0.642  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.402   3.530   0.662  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.217   3.602  -0.902  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.394   3.369  -0.877  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.537   2.235  -0.004  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.210   1.624  -2.295  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.558   0.042  -1.905  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.948  -1.742  -1.137  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.001  -2.945  -1.577  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.938  -1.741  -2.538  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.745   0.669  -3.024  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.668   1.856  -2.568  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.841   1.934   2.159  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.534   1.740   0.377  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.658   0.509   1.889  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.081   0.009   0.246  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.998  -1.845   1.091  0.00  0.00           H+0
HETATM  113  H   UNK     0      10.961  -1.539   2.613  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.257  -1.412   2.716  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.191   0.837   6.147  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.189  -0.849   6.917  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.594  -0.249   6.022  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.499  -2.748  -2.293  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.391  -2.221  -3.064  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.242  -3.360  -3.820  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.621  -3.527  -2.063  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.029  -0.578  -3.652  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.362  -2.014  -4.577  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.353   0.715  -4.259  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.914  -0.548  -4.013  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.075  -0.439  -5.543  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4    5   65                                             
CONECT    4    3   66   67   68                                             
CONECT    5    3    6    7   69                                             
CONECT    6    5   70                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   71                                                  
CONECT   10    9   11   15   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   13   14   75                                             
CONECT   13   12   76   77   78                                             
CONECT   14   12   79   80   81                                             
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   82   83   84                                             
CONECT   19   17   20   25   85                                             
CONECT   20   19   21   86   87                                             
CONECT   21   20   22   88   89                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   90   91                                                  
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   92                                                  
CONECT   28   27   29   56   93                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   94                                                  
CONECT   32   31   33   95   96                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   97   98   99                                             
CONECT   37   35   38   45  100                                             
CONECT   38   37   39  101  102                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41  103                                                  
CONECT   41   40   42  104                                                  
CONECT   42   41   43  105                                                  
CONECT   43   42   44  106                                                  
CONECT   44   43   39  107                                                  
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49  108  109                                             
CONECT   49   48   50  110  111                                             
CONECT   50   49   51  112  113                                             
CONECT   51   50   52   47  114                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54  115  116  117                                             
CONECT   56   28   57   58  118                                             
CONECT   57   56  119  120  121                                             
CONECT   58   56   59  122  123                                             
CONECT   59   58  124  125  126                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  254    0
END
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3D PDB for NP0004348 (Tasiamide)

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SMILES for NP0004348 (Tasiamide)
[H]O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0004348 (Tasiamide)
InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26-,27-,29-,30-,31-,32+,35-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-[(2S)-2-{[(2S,3S)-1,2-dihydroxy-3-methylpentylidene]amino}-N,4-dimethylpentanamido]-N-[(1S,2S)-1-[({[(2R)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]pentanediimidateGenerator
Chemical FormulaC42H67N7O10
Average Mass830.0370 Da
Monoisotopic Mass829.49494 Da
IUPAC Namemethyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-{4-carbamoyl-2-[(2S)-2-[(2S,3S)-2-hydroxy-3-methylpentanamido]-N,4-dimethylpentanamido]butanamido}-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Traditional Namemethyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-{4-carbamoyl-2-[(2S)-2-[(2S,3S)-2-hydroxy-3-methylpentanamido]-N,4-dimethylpentanamido]butanamido}-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC
InChI Identifier
InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26-,27-,29-,30-,31-,32+,35-,36-/m0/s1
InChI KeyLNEYJLFOLWPLKO-JQEFZHILSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
SymplocaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Glutamine or derivatives
    • 

  • Leucine or derivatives
    • 

  • Isoleucine or derivatives
    • 

  • Alpha-amino acid ester
    • 

  • Proline or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amphetamine or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • Pyrrolidine carboxylic acid
    • 

  • Pyrrolidine carboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Fatty amide
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • Benzenoid
    • 

  • Methyl ester
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Primary carboxylic acid amide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.82ALOGPS
logP1.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area237.85 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity218.48 m³·mol⁻¹ChemAxon
Polarizability90.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005470  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00034705  
Chemspider ID553050  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637436  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Williams PG, Yoshida WY, Moore RE, Paul VJ: Tasiamide, a cytotoxic peptide from the marine cyanobacterium Symploca sp. J Nat Prod. 2002 Sep;65(9):1336-9. doi: 10.1021/np020184q. [PubMed:12350160  ]