NP-MRD: Showing NP-Card for (2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid (NP0193055)

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Record Information

Version

2.0

Created at

2022-09-04 10:24:09 UTC

Updated at

2022-09-04 10:24:10 UTC

NP-MRD ID

NP0193055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid

Description

Electrin 4 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. (2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid is found in Litoria electrica. Based on a literature review very few articles have been published on Electrin 4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212242D          

 44 45  0  0  1  0            999 V2000
   -5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -3.7741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6091   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -4.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7525   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1814   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1801   -6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3235   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4669   -6.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4669   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
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 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
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 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042212242D          

 44 45  0  0  1  0            999 V2000
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   -7.7525   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1814   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -5.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -6.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0380   -6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -7.8991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6091   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -6.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -7.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -7.4866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4656   -7.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -9.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -9.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -9.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -6.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -9.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -9.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -6.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4669   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0193055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC1=CN=CN1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)/t17-,18+,21-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
FSHFRTOOSOEXRR-UPUZMWPMSA-N

> <FORMULA>
C30H46N8O6

> <MOLECULAR_WEIGHT>
614.748

> <EXACT_MASS>
614.354031233

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52066732207112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-N-[(1S,2R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid

> <JCHEM_LOGP>
-3.298624137705428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.0063769270255913

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9757130347565566

> <JCHEM_PKA_STRONGEST_BASIC>
12.489209575915531

> <JCHEM_POLAR_SURFACE_AREA>
249.36999999999995

> <JCHEM_REFRACTIVITY>
175.26790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-N-[(1S,2R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.470  -4.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.804  -5.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.804  -7.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.470  -7.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.138  -7.815   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -14.471  -7.045   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -14.471  -5.505   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.138  -4.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -15.805  -4.735   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -17.139  -5.505   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -15.805  -3.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.139  -2.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.472  -3.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.806  -2.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -19.806  -0.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.472  -0.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.139  -0.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.138  -9.355   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.804 -10.125   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -14.471 -10.125   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -14.471 -11.665   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.138 -12.435   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.804 -11.665   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0     -13.138 -13.975   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -11.804 -14.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.470 -13.975   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.470 -12.435   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -9.137 -14.745   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -7.803 -13.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.469 -14.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.469 -16.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.223 -17.190   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.699 -18.655   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.239 -18.655   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -7.715 -17.190   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -7.803 -12.435   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -6.469 -11.665   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -9.137 -11.665   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.804 -16.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.470 -17.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.138 -17.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.805 -12.435   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.805 -13.975   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -17.139 -11.665   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   29   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆N₈O₆

Average Mass

614.7480 Da

Monoisotopic Mass

614.35403 Da

IUPAC Name

(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-N-[(1S,2R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid

Traditional Name

(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-N-[(1S,2R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC1=CN=CN1)C(O)=N

InChI Identifier

InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)/t17-,18+,21-,22-,23-,24-,25-/m0/s1

InChI Key

FSHFRTOOSOEXRR-UPUZMWPMSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Litoria electrica	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Histidine or derivatives
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Primary amine
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-3.3	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	12.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	249.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	175.27 m³·mol⁻¹	ChemAxon
Polarizability	65.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

102149911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid (NP0193055)

MOL for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

3D MOL for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

3D SDF for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

3D-SDF for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

PDB for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

3D PDB for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

SMILES for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

INCHI for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

Structure for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)

3D Structure for NP0193055 ((2s,3s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-n-[(1s,2r)-2-hydroxy-1-{[(1s)-1-{[(1s)-1-(c-hydroxycarbonimidoyl)-2-(3h-imidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}propyl]-3-methylpentanimidic acid)