Np mrd loader

Showing NP-Card for Tasiamide F (NP0015411)

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Record Information
Version2.0
Created at2021-01-06 00:36:09 UTC
Updated at2021-07-15 17:19:52 UTC
NP-MRD IDNP0015411
Secondary Accession NumbersNone
Natural Product Identification
Common NameTasiamide F
Provided ByNPAtlasNPAtlas Logo
Description Tasiamide F is found in Lyngbya. Tasiamide F was first documented in 2016 (PMID: 27211244). Based on a literature review very few articles have been published on Tasiamide F.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015411 (Tasiamide F)


  Mrv1652307042107103D          

144146  0  0  0  0            999 V2000
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 70142  1  0  0  0  0
 70143  1  0  0  0  0
 70144  1  0  0  0  0
M  END
Download

3D MOL for NP0015411 (Tasiamide F)

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
    4.5948    2.7418    5.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.1190    3.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    1.2953    3.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1184    0.1890    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8877    2.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4179    0.0967    2.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.5834    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6743    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9735   -2.6974   -1.5548 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2735   -2.2691   -2.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9054   -1.5856   -3.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900   -3.8947   -2.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5442   -3.6354   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3712   -4.6431   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602   -5.2250   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    0.2092    1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -1.0049    1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    0.9518    0.7971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.4937    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.6908   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -1.2690   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.2279   -1.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -2.4420   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0464    0.5786   -3.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622   -0.0414   -3.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3658    2.0528   -4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1388    2.6541   -3.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    1.9580   -3.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7238   -2.4701   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627   -0.5546   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8277    0.8658   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901    1.1840   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0227   -0.1301   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9392   -1.1498    0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8097   -1.3410    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951   -1.1148    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   -1.7497    2.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   -1.9073    3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    1.9878    5.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    3.1773    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    3.5573    5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    1.5093    3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015411 (Tasiamide F)


  Mrv1652307042107103D          

144146  0  0  0  0            999 V2000
    4.5948    2.7418    5.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.1190    3.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
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 65140  1  0  0  0  0
 66141  1  6  0  0  0
 70142  1  0  0  0  0
 70143  1  0  0  0  0
 70144  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015411

> <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([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1

> <INCHI_KEY>
CJLWKFUIIJXJBZ-PMQPHXACSA-N

> <FORMULA>
C50H74N8O12

> <MOLECULAR_WEIGHT>
979.186

> <EXACT_MASS>
978.542619855

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.35098033781676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-[(3S,4S)-4-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-2-hydroxypropanamido]-N,3-dimethylpentanamido]butanamido]-3-hydroxy-5-phenylpentanamido]-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
0.3408607893333344

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41627719791991

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928487135014864

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587465980942103

> <JCHEM_POLAR_SURFACE_AREA>
287.18

> <JCHEM_REFRACTIVITY>
257.3099000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-[(3S,4S)-4-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-2-hydroxypropanamido]-N,3-dimethylpentanamido]butanamido]-3-hydroxy-5-phenylpentanamido]-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015411 (Tasiamide F)

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
    4.5948    2.7418    5.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.1190    3.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    1.2953    3.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1184    0.1890    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8877    2.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4179    0.0967    2.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.5834    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6743    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.2182    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.3449    1.6952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1907   -0.9024    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.7033    0.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4254    2.0737   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    3.2283    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    3.9660    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    5.0689    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271    5.4507    2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    4.7451    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    3.6876    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    0.6991    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    0.2190   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -0.2275   -1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4376    0.1722   -1.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0523    1.3984   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537    1.4291   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    2.6580    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4491    2.8690    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    3.4904    0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -0.9970   -0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112   -1.6628    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0780   -1.5284   -1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0716   -0.8851   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735   -2.6974   -1.5548 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2735   -2.2691   -2.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4035   -2.0565   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2825   -2.2360   -0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7497   -1.6384   -1.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8524   -2.4513   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9054   -1.5856   -3.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900   -3.8947   -2.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5442   -3.6354   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3712   -4.6431   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602   -5.2250   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    0.2092    1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -1.0049    1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    0.9518    0.7971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.4937    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.6908   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -1.2690   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.2279   -1.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -2.4420   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -0.4630   -1.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8330   -0.1926   -3.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464    0.5786   -3.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622   -0.0414   -3.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    0.6863   -3.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    2.0528   -4.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1388    2.6541   -3.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    1.9580   -3.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235   -1.2313   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238   -2.4701   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627   -0.5546   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8277    0.8658   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901    1.1840   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0227   -0.1301   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9392   -1.1498    0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8097   -1.3410    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951   -1.1148    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   -1.7497    2.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6556   -1.9073    3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    1.9878    5.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    3.1773    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    3.5573    5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    1.5093    3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END
Download

PDB for NP0015411 (Tasiamide F)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.595   2.742   5.172  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.334   2.119   3.826  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.066   1.295   3.874  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.118   0.189   4.860  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.603   0.888   2.484  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.418   0.097   2.533  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.189   0.583   1.876  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.358   1.674   1.318  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.002  -0.218   1.960  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.364   0.345   1.695  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.191  -0.902   1.938  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.815   0.703   0.365  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.425   2.074  -0.149  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.849   3.228   0.602  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.926   3.966   1.356  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.331   5.069   2.117  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.627   5.451   2.146  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.564   4.745   1.416  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.146   3.688   0.689  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.309   0.699   0.328  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.009   0.219  -0.791  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.251  -0.228  -1.743  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.438   0.172  -1.002  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.052   1.398  -0.303  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.554   1.429  -0.435  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.035   2.658   0.247  0.00  0.00           C+0
HETATM   27  N   UNK     0     -10.449   2.869   0.326  0.00  0.00           N+0
HETATM   28  O   UNK     0      -8.270   3.490   0.741  0.00  0.00           O+0
HETATM   29  N   UNK     0      -7.194  -0.997  -0.695  0.00  0.00           N+0
HETATM   30  C   UNK     0      -7.111  -1.663   0.587  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.078  -1.528  -1.691  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.072  -0.885  -2.802  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.973  -2.697  -1.555  0.00  0.00           C+0
HETATM   34  N   UNK     0     -10.274  -2.269  -2.168  0.00  0.00           N+0
HETATM   35  C   UNK     0     -11.403  -2.057  -1.379  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.283  -2.236  -0.115  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.750  -1.638  -1.818  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.852  -2.451  -1.180  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.905  -1.586  -3.181  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.590  -3.895  -2.357  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.544  -3.635  -3.822  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.371  -4.643  -1.891  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.460  -5.225  -0.521  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.709   0.209   1.743  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.010  -1.005   1.925  0.00  0.00           O+0
HETATM   46  N   UNK     0       4.455   0.952   0.797  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.549   0.494   0.027  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.332  -0.691  -0.813  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.216  -1.269  -0.787  0.00  0.00           O+0
HETATM   50  N   UNK     0       6.338  -1.228  -1.668  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.103  -2.442  -2.403  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.566  -0.463  -1.813  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.833  -0.193  -3.276  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.046   0.579  -3.551  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.262  -0.041  -3.709  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.405   0.686  -3.997  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.366   2.053  -4.133  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.139   2.654  -3.971  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.987   1.958  -3.687  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.723  -1.231  -1.219  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.724  -2.470  -1.360  0.00  0.00           O+0
HETATM   62  N   UNK     0       9.763  -0.555  -0.527  0.00  0.00           N+0
HETATM   63  C   UNK     0       9.828   0.866  -0.244  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.290   1.184  -0.315  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.023  -0.130  -0.234  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.939  -1.150   0.032  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.810  -1.341   1.498  0.00  0.00           C+0
HETATM   68  O   UNK     0       9.695  -1.115   2.032  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.837  -1.750   2.320  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.656  -1.907   3.731  0.00  0.00           C+0
HETATM   71  H   UNK     0       4.531   1.988   5.970  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.636   3.177   5.162  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.842   3.557   5.322  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.205   1.509   3.574  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.222   2.912   3.062  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.266   2.030   4.211  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.422   0.426   5.707  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.120   0.084   5.351  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.796  -0.763   4.438  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.353   1.853   1.970  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.406  -0.810   3.026  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.024  -0.611   3.049  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.864  -1.200   1.397  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.659   0.963   2.538  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.897  -1.182   2.850  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.513  -0.004  -0.415  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.390   2.087  -0.448  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.978   2.159  -1.177  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.887   3.770   1.393  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.593   5.640   2.697  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.942   6.309   2.738  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.599   5.085   1.480  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.868   3.138   0.112  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.781   1.052   1.155  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.656   0.414  -2.091  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.677   1.529   0.714  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.692   2.268  -0.947  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.958   0.540   0.114  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.800   1.405  -1.514  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.813   3.819   0.218  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.046   2.044   0.491  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.308  -2.425   0.616  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.045  -2.152   0.905  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.935  -0.880   1.397  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.227  -2.898  -0.498  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.346  -2.123  -3.190  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.938  -0.580  -1.428  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.851  -3.466  -1.597  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.848  -1.963  -1.341  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.672  -2.511  -0.087  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.127  -1.094  -3.569  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.433  -4.675  -2.228  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.598  -3.999  -4.290  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.352  -4.193  -4.387  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.652  -2.594  -4.143  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.055  -5.389  -2.643  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.525  -3.884  -1.865  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.895  -4.649   0.236  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.918  -6.216  -0.567  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.508  -5.430  -0.214  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.143   1.971   0.647  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.484   0.357   0.644  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.833   1.318  -0.709  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.648  -3.297  -1.942  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.396  -2.415  -3.454  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.020  -2.712  -2.273  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.510   0.461  -1.254  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.986   0.274  -3.782  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.959  -1.204  -3.762  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.349  -1.127  -3.606  0.00  0.00           H+0
HETATM  131  H   UNK     0      12.366   0.189  -4.120  0.00  0.00           H+0
HETATM  132  H   UNK     0      12.238   2.646  -4.357  0.00  0.00           H+0
HETATM  133  H   UNK     0      10.104   3.741  -4.079  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.025   2.444  -3.562  0.00  0.00           H+0
HETATM  135  H   UNK     0       9.505   0.959   0.842  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.214   1.498  -0.881  0.00  0.00           H+0
HETATM  137  H   UNK     0      11.592   1.819   0.567  0.00  0.00           H+0
HETATM  138  H   UNK     0      11.540   1.688  -1.257  0.00  0.00           H+0
HETATM  139  H   UNK     0      12.556  -0.354  -1.170  0.00  0.00           H+0
HETATM  140  H   UNK     0      12.758  -0.115   0.622  0.00  0.00           H+0
HETATM  141  H   UNK     0      11.185  -2.130  -0.470  0.00  0.00           H+0
HETATM  142  H   UNK     0      11.726  -0.895   4.202  0.00  0.00           H+0
HETATM  143  H   UNK     0      10.668  -2.329   3.897  0.00  0.00           H+0
HETATM  144  H   UNK     0      12.449  -2.541   4.122  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3   74   75                                             
CONECT    3    2    4    5   76                                             
CONECT    4    3   77   78   79                                             
CONECT    5    3    6   44   80                                             
CONECT    6    5    7   81                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   82   83                                             
CONECT   10    9   11   12   84                                             
CONECT   11   10   85                                                       
CONECT   12   10   13   20   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16   89                                                  
CONECT   16   15   17   90                                                  
CONECT   17   16   18   91                                                  
CONECT   18   17   19   92                                                  
CONECT   19   18   14   93                                                  
CONECT   20   12   21   94                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29   95                                             
CONECT   24   23   25   96   97                                             
CONECT   25   24   26   98   99                                             
CONECT   26   25   27   28                                                  
CONECT   27   26  100  101                                                  
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29  102  103  104                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40  105                                             
CONECT   34   33   35  106                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39  107                                             
CONECT   38   37  108  109  110                                             
CONECT   39   37  111                                                       
CONECT   40   33   41   42  112                                             
CONECT   41   40  113  114  115                                             
CONECT   42   40   43  116  117                                             
CONECT   43   42  118  119  120                                             
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  121                                                  
CONECT   47   46   48  122  123                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50  124  125  126                                             
CONECT   52   50   53   60  127                                             
CONECT   53   52   54  128  129                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  130                                                  
CONECT   56   55   57  131                                                  
CONECT   57   56   58  132                                                  
CONECT   58   57   59  133                                                  
CONECT   59   58   54  134                                                  
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66                                                  
CONECT   63   62   64  135  136                                             
CONECT   64   63   65  137  138                                             
CONECT   65   64   66  139  140                                             
CONECT   66   65   67   62  141                                             
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69  142  143  144                                             
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    2                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    4                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    9                                                            
CONECT   83    9                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   20                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   27                                                            
CONECT  101   27                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   46                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   53                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   59                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
CONECT  140   65                                                            
CONECT  141   66                                                            
CONECT  142   70                                                            
CONECT  143   70                                                            
CONECT  144   70                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  292    0
END
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3D PDB for NP0015411 (Tasiamide F)

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SMILES for NP0015411 (Tasiamide F)
[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([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0015411 (Tasiamide F)
InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-[(2S,3S)-2-{[(2S)-1,2-dihydroxypropylidene]amino}-N,3-dimethylpentanamido]-N-[(2S,3S)-3-hydroxy-4-{[(1S,2S)-1-[({[(2R)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl](methyl)carbamoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}-1-phenylbutan-2-yl]pentanediimidateGenerator
Chemical FormulaC50H74N8O12
Average Mass979.1860 Da
Monoisotopic Mass978.54262 Da
IUPAC Namemethyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-[(3S,4S)-4-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-2-hydroxypropanamido]-N,3-dimethylpentanamido]butanamido]-3-hydroxy-5-phenylpentanamido]-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Traditional Namemethyl (2S)-1-[(2R)-2-{2-[(2S,3S)-2-[(3S,4S)-4-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-2-hydroxypropanamido]-N,3-dimethylpentanamido]butanamido]-3-hydroxy-5-phenylpentanamido]-3-methylpentanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[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/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
InChI KeyCJLWKFUIIJXJBZ-PMQPHXACSA-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
LyngbyaNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.62ALOGPS
logP0.34ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area287.18 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity257.31 m³·mol⁻¹ChemAxon
Polarizability106.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028544  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58197026  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound127050883  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Al-Awadhi FH, Ratnayake R, Paul VJ, Luesch H: Tasiamide F, a potent inhibitor of cathepsins D and E from a marine cyanobacterium. Bioorg Med Chem. 2016 Aug 1;24(15):3276-82. doi: 10.1016/j.bmc.2016.04.062. Epub  2016 Apr 30. [PubMed:27211244  ]