NP-MRD: Showing NP-Card for 2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate (NP0287823)

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Record Information

Version

2.0

Created at

2022-09-09 17:14:28 UTC

Updated at

2022-09-09 17:14:29 UTC

NP-MRD ID

NP0287823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate

Description

3-[(1-Oxo-1λ⁵-pyridin-2-yl)disulfanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1λ⁵-pyridin-2-yl)amino]propanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate is found in Cortinarius. 3-[(1-Oxo-1λ⁵-pyridin-2-yl)disulfanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1λ⁵-pyridin-2-yl)amino]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.3295   -1.2425    1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.2554    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.0243    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.6549    0.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1566    2.1042    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    2.7232    0.8912 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6714   -0.7565 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.1384   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.9731    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -0.1749    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -1.1936   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.0211   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.1219   -1.6517 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6299    0.2529   -2.5460 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1663    0.2938   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.2295    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.0578    1.1900 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3635    0.9544    2.0921 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1211   -0.6502    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -0.5826    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -0.6382   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.2579   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.8150    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.3693   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    2.6054   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.5054    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.7921    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -0.2556    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -2.1073   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.8431   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.4569   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.2030    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.6859    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    0.3477    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.4670    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    0.4311   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.2024   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.4325   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -2.1718   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13  8  1  0
 22 16  1  0
  3 23  1  0
  4 24  1  6
  5 25  1  0
  5 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 19 32  1  0
 19 33  1  0
 20 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
M  CHG  4  13   1  14  -1  17   1  18  -1
M  END


  Mrv1533004171514362D          

 22 23  0  0  0  0            999 V2000
    5.0013   -5.3625    0.0000 O   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
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    2.8579   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  4  13   1  14  -1  17   1  18  -1
M  END
> <DATABASE_ID>
NP0287823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(CSSC1=CC=CC=[N+]1[O-])NC1=[N+]([O-])CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S2/c17-13(18)10(14-11-5-1-3-7-15(11)19)9-21-22-12-6-2-4-8-16(12)20/h2,4,6,8,10,14H,1,3,5,7,9H2,(H,17,18)

> <INCHI_KEY>
LEYBVURHXWEUTG-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O4S2

> <MOLECULAR_WEIGHT>
343.42

> <EXACT_MASS>
343.066048387

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51153670388473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.8513057024717465

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.430514596867582

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4420903081277636

> <JCHEM_PKA_STRONGEST_BASIC>
0.3203146730895775

> <JCHEM_POLAR_SURFACE_AREA>
102.34

> <JCHEM_REFRACTIVITY>
86.42569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate

> <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  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       5.335  -7.700   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O-1
HETATM   15  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
3-[(1-oxo-1-pyridin-2-yl)disulfanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1-pyridin-2-yl)amino]propanoate	Generator
3-[(1-oxo-1-pyridin-2-yl)disulphanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1-pyridin-2-yl)amino]propanoate	Generator
3-[(1-oxo-1-pyridin-2-yl)disulphanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1-pyridin-2-yl)amino]propanoic acid	Generator
3-[(1-oxo-1Λ⁵-pyridin-2-yl)disulfanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1λ⁵-pyridin-2-yl)amino]propanoate	Generator
3-[(1-oxo-1Λ⁵-pyridin-2-yl)disulphanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1λ⁵-pyridin-2-yl)amino]propanoate	Generator
3-[(1-oxo-1Λ⁵-pyridin-2-yl)disulphanyl]-2-[(1-oxo-3,4,5,6-tetrahydro-1λ⁵-pyridin-2-yl)amino]propanoic acid	Generator

Chemical Formula

C₁₃H₁₇N₃O₄S₂

Average Mass

343.4200 Da

Monoisotopic Mass

343.06605 Da

IUPAC Name

2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate

Traditional Name

2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

OC(=O)C(CSSC1=CC=CC=[N+]1[O-])NC1=[N+]([O-])CCCC1

InChI Identifier

InChI=1S/C13H17N3O4S2/c17-13(18)10(14-11-5-1-3-7-15(11)19)9-21-22-12-6-2-4-8-16(12)20/h2,4,6,8,10,14H,1,3,5,7,9H2,(H,17,18)

InChI Key

LEYBVURHXWEUTG-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
Cortinarius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
D-alpha-amino acid
L-alpha-amino acid
Tetrahydropyridine
Pyridine
Heteroaromatic compound
Nitrone
Organic disulfide
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Amidine
Carboximidamide
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organic zwitterion
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
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	-0.63	ALOGPS
logP	-2.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.43 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	2	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 2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate (NP0287823)

MOL for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

3D MOL for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

3D SDF for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

3D-SDF for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

PDB for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

3D PDB for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

SMILES for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

INCHI for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

Structure for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)

3D Structure for NP0287823 (2-({2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl}disulfanyl)pyridin-1-ium-1-olate)