NP-MRD: Showing NP-Card for n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid (NP0282935)

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Record Information

Version

2.0

Created at

2022-09-09 09:58:26 UTC

Updated at

2022-09-09 09:58:26 UTC

NP-MRD ID

NP0282935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid

Description

Agrobactin, also known as ferriagrobactin, belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid is found in Agrobacterium tumefaciens. n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid was first documented in 2004 (PMID: 15150246). Based on a literature review a small amount of articles have been published on Agrobactin (PMID: 28324476) (PMID: 21290068) (PMID: 16806483).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211582D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092211582D          

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   -4.6310   -3.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -4.8731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC(=N[C@@H]1C(=O)N(CCCCN=C(O)C1=CC=CC(O)=C1O)CCCN=C(O)C1=CC=CC(O)=C1O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1

> <INCHI_KEY>
BWPMKVHHFNGYEN-CJAUYULYSA-N

> <FORMULA>
C32H36N4O10

> <MOLECULAR_WEIGHT>
636.658

> <EXACT_MASS>
636.243143375

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90867892804377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[N-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzene-1-carboximidic acid

> <JCHEM_LOGP>
5.712565825666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.621888585768167

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.031583579823215

> <JCHEM_PKA_STRONGEST_BASIC>
-4.526346455461568

> <JCHEM_POLAR_SURFACE_AREA>
228.45999999999995

> <JCHEM_REFRACTIVITY>
168.63370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[N-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.350  -5.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.495  -6.938   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.001  -6.618   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.771  -7.952   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.303  -8.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.929  -9.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.461  -9.681   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.366  -8.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.739  -7.028   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.645  -5.782   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.208  -6.867   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.581  -5.460   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.741  -9.096   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.000 -10.780   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13    2   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32                                                  
CONECT   32   31                                                            
CONECT   33   17   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
Ferriagrobactin	MeSH
N-(3-(2,3-Dihydroxybenzamido)propyl)-N-(4-(2,3- dihydroxybenzamido)butyl)-2-(2,3-dihydroxyphenyl)- trans-5-methyl-oxazoline-4-carboxamide	MeSH

Chemical Formula

C₃₂H₃₆N₄O₁₀

Average Mass

636.6580 Da

Monoisotopic Mass

636.24314 Da

IUPAC Name

N-{3-[N-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzene-1-carboximidic acid

Traditional Name

N-{3-[N-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=N[C@@H]1C(=O)N(CCCCN=C(O)C1=CC=CC(O)=C1O)CCCN=C(O)C1=CC=CC(O)=C1O)C1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1

InChI Key

BWPMKVHHFNGYEN-CJAUYULYSA-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
Agrobacterium tumefaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Salicylamide
Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxazoline
Tertiary carboxylic acid amide
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen 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	5.71	ChemAxon
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.46 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.63 m³·mol⁻¹	ChemAxon
Polarizability	65.91 Å³	ChemAxon
Number of Rings	4	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

20130128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

172540

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Datta B, Chakrabartty PK: Siderophore biosynthesis genes of Rhizobium sp. isolated from Cicer arietinum L. 3 Biotech. 2014 Aug;4(4):391-401. doi: 10.1007/s13205-013-0164-y. Epub 2013 Sep 5. [PubMed:28324476 ]
Yoganathan S, Sit CS, Vederas JC: Chemical synthesis and biological evaluation of gallidermin-siderophore conjugates. Org Biomol Chem. 2011 Apr 7;9(7):2133-41. doi: 10.1039/c0ob00846j. Epub 2011 Feb 3. [PubMed:21290068 ]
Miller MC, Parkin S, Fetherston JD, Perry RD, Demoll E: Crystal structure of ferric-yersiniabactin, a virulence factor of Yersinia pestis. J Inorg Biochem. 2006 Sep;100(9):1495-500. doi: 10.1016/j.jinorgbio.2006.04.007. Epub 2006 May 3. [PubMed:16806483 ]
Annamalai R, Jin B, Cao Z, Newton SM, Klebba PE: Recognition of ferric catecholates by FepA. J Bacteriol. 2004 Jun;186(11):3578-89. doi: 10.1128/JB.186.11.3578-3589.2004. [PubMed:15150246 ]
LOTUS database [Link]

Showing NP-Card for n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid (NP0282935)

MOL for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

3D MOL for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

3D SDF for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

3D-SDF for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

PDB for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

3D PDB for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

SMILES for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

INCHI for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

Structure for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)

3D Structure for NP0282935 (n-{3-[n-(4-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}butyl)-1-[(4s,5r)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido]propyl}-2,3-dihydroxybenzenecarboximidic acid)