NP-MRD: Showing NP-Card for 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid (NP0174889)

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Record Information

Version

1.0

Created at

2022-09-03 12:14:17 UTC

Updated at

2022-09-03 12:14:17 UTC

NP-MRD ID

NP0174889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid

Description

Nikkomycin J 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. 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid is found in Streptomyces tendae. Nikkomycin J is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507082D          

 44 46  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1528    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   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  0  0  0  0
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  5  6  2  0  0  0  0
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  2 36  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.9537   -2.0629   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -1.0661   -0.9596 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2516   -0.8380   -0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0686   -4.3923    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9488   -3.0448    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171507082D          

 44 46  0  0  0  0            999 V2000
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    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(N)C(=O)NC(C1OC(C(O)C1O)N1C=CC(=O)NC1=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)C1=CC=C(O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)

> <INCHI_KEY>
JGINXUGXMDDSJF-UHFFFAOYSA-N

> <FORMULA>
C25H32N6O13

> <MOLECULAR_WEIGHT>
624.56

> <EXACT_MASS>
624.202735114

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.66973965382847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}pentanedioic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-7.139427092477664

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.73056495595748

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7018657583484824

> <JCHEM_PKA_STRONGEST_BASIC>
7.5556843534463844

> <JCHEM_POLAR_SURFACE_AREA>
311.27

> <JCHEM_REFRACTIVITY>
139.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.088  -1.405   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.564   0.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   0.060   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.009   1.306   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.580  -1.405   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.044  -1.881   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.342   1.306   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.873   1.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.778   2.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.152   3.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.057   5.043   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.620   3.958   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.285   2.713   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.816   2.874   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂N₆O₁₃

Average Mass

624.5600 Da

Monoisotopic Mass

624.20274 Da

IUPAC Name

2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}pentanedioic acid

Traditional Name

2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C(N)C(=O)NC(C1OC(C(O)C1O)N1C=CC(=O)NC1=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)C1=CC=C(O)C=N1

InChI Identifier

InChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)

InChI Key

JGINXUGXMDDSJF-UHFFFAOYSA-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
Streptomyces tendae	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
5'-deoxyribonucleoside
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxypyridine
Pyrimidone
Aralkylamine
Dicarboxylic acid or derivatives
Fatty amide
Hydropyrimidine
N-acyl-amine
Pyridine
Pyrimidine
Fatty acyl
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
1,3-aminoalcohol
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Urea
Carboxamide group
Lactam
Amino acid
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Amine
Organic oxide
Alcohol
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Aromatic alcohol
Organooxygen compound
Primary amine
Organopnictogen compound
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	-2	ALOGPS
logP	-7.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	311.27 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.92 m³·mol⁻¹	ChemAxon
Polarizability	58.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid (NP0174889)

MOL for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

3D MOL for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

3D SDF for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

3D-SDF for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

PDB for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

3D PDB for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

SMILES for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

INCHI for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

Structure for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)

3D Structure for NP0174889 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acid)