NP-MRD: Showing NP-Card for (2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid (NP0204947)

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Record Information

Version

2.0

Created at

2022-09-05 00:44:52 UTC

Updated at

2022-09-05 00:44:52 UTC

NP-MRD ID

NP0204947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid

Description

(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as leucine and derivatives. (2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid is found in Beta vulgaris. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.7442   -0.0121   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    0.5172    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    1.9935   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.1708    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -0.3350   -0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3604   -1.0691    0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.4998    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.1788    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.6175    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.3543    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.0736    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -1.7897    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981   -2.6785    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -1.5108    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -0.0722   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.7227   -0.5710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    2.0765   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    2.3724   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    3.0147   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.7511    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -1.1154   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.6384   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.3960   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -1.1093   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    0.0677   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    0.5709   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    0.6246    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    2.5418    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    1.9758   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4365    2.4667   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    0.3436    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -1.2058    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    0.6616   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.5134   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -2.1976    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.1180    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948   -1.9557    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    0.1494   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    0.2367   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358    3.8881   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.3456    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    1.2968   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -3.0320   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 20  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  5 21  1  0
 21 23  1  0
 21 22  2  0
  9 10  1  0
 10 11  2  0
 11 15  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 15 16  1  0
 16 39  1  6
 20 41  1  0
 20 42  1  0
  8 35  1  0
  7 34  1  0
  5 33  1  6
  4 31  1  0
  4 32  1  0
  2 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 23 43  1  0
 10 36  1  0
 15 38  1  0
 14 37  1  0
 19 40  1  0
M  END

Mrv1571303311611062D          
  Mrv1652304022019472D          

 24 24  0  0  1  0            999 V2000
   13.7357  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7357  -12.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -12.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -12.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5922  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646  -12.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -13.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5799  -11.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7302   -8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -8.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7302   -7.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -7.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -7.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5868   -8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -7.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1

> <INCHI_KEY>
ROSMOQADGQSNPU-FJDWGVDESA-N

> <FORMULA>
C15H20N2O6

> <MOLECULAR_WEIGHT>
324.333

> <EXACT_MASS>
324.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.895532893588715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-2.213277963923285

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3968871329406807

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8360930313282666

> <JCHEM_PKA_STRONGEST_BASIC>
8.817786555221812

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
81.9859

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Mrv1571303311611062D                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      25.640 -21.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.640 -23.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.306 -20.855   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.306 -23.935   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.973 -21.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.973 -23.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.639 -23.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.639 -25.475   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.305 -23.165   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.974 -23.935   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.307 -23.165   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.974 -25.475   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.325 -19.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.230 -18.295   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.230 -16.625   0.000  0.00  0.00           N+0
HETATM   16  H   UNK     0      21.616 -22.228   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      21.896 -15.855   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.563 -16.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.229 -15.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.896 -14.315   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.563 -13.545   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.230 -13.545   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.895 -16.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.229 -14.315   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4   10                                                  
CONECT    3    1    5   13                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7   16                                             
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   12    2                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16    6                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   23   24                                                  
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2S,4E)-4-[(2E)-2-[(1-Carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₅H₂₀N₂O₆

Average Mass

324.3330 Da

Monoisotopic Mass

324.13214 Da

IUPAC Name

(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S,4E)-4-[(2E)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(C\C(=C/C=N/C(CC(C)C)C(O)=O)C=C(N1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H20N2O6/c1-8(2)5-10(13(18)19)16-4-3-9-6-11(14(20)21)17-12(7-9)15(22)23/h3-4,6,8,10,12,17H,5,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-3-,16-4+/t10?,12-/m0/s1

InChI Key

ROSMOQADGQSNPU-FJDWGVDESA-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
Beta vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid
L-alpha-amino acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Hydropyridine
Shiff base
Amino acid
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Imine
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.44	ALOGPS
logP	-2.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.99 m³·mol⁻¹	ChemAxon
Polarizability	32.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid (NP0204947)

MOL for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D MOL for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D SDF for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D-SDF for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

PDB for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D PDB for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

SMILES for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

INCHI for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

Structure for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D Structure for NP0204947 ((2s,4e)-4-[(2e)-2-[(1-carboxy-3-methylbutyl)imino]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)