NP-MRD: Showing NP-Card for 3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium (NP0161942)

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Record Information

Version

2.0

Created at

2022-09-02 20:15:15 UTC

Updated at

2022-09-02 20:15:15 UTC

NP-MRD ID

NP0161942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium

Description

3-{2-[(5-Amino-5-carboxypentyl)-C-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium is found in Heteractis crispa. 3-{2-[(5-Amino-5-carboxypentyl)-C-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    4.3039   -0.0700   -3.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -0.1180   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -0.8048   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.7969    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.1334    0.8913 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3689   -0.1204    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.5196    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    0.5512   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.1784   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.2265   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.2358   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -0.9706   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.4995   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -0.8156   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.0120    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -1.3784    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -0.2937    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400   -0.5088    1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5497   -1.7611    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7354    0.6059    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021    0.5680   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893    1.9466    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.0167   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.0256   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.8285   -3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -1.3116   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -1.3083    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.6836    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.4642    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    0.9659    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.0466    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    2.0304   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.3614   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.7003   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.7684    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.7789    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.0808   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.6723   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    0.0707    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -1.5883    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -2.3076    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.6203    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.6503    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -0.2590   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -0.4345    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5564   -1.6343    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -2.1804   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    2.7300    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 22  1  0
 20 21  2  0
  8  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 22 48  1  0
M  CHG  1   5   1
M  END


  Mrv1533004241501282D          

 22 22  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   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
    0.0000   -2.4750    0.0000 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
NP0161942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=[N+](C)C=C1CCC(=O)NCCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1

> <INCHI_KEY>
SWQPGYZKINUDMG-UHFFFAOYSA-O

> <FORMULA>
C16H26N3O3

> <MOLECULAR_WEIGHT>
308.401

> <EXACT_MASS>
308.196868129

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.191461617135445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(5-amino-5-carboxypentyl)carbamoyl]ethyl}-1,4-dimethylpyridin-1-ium

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-5.509156036002522

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.453786788023486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.242571983685433

> <JCHEM_PKA_STRONGEST_BASIC>
9.526529724424265

> <JCHEM_POLAR_SURFACE_AREA>
96.3

> <JCHEM_REFRACTIVITY>
85.6159

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(5-amino-5-carboxypentyl)carbamoyl]ethyl}-1,4-dimethylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.337   0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆N₃O₃

Average Mass

308.4010 Da

Monoisotopic Mass

308.19687 Da

IUPAC Name

3-{2-[(5-amino-5-carboxypentyl)carbamoyl]ethyl}-1,4-dimethylpyridin-1-ium

Traditional Name

3-{2-[(5-amino-5-carboxypentyl)carbamoyl]ethyl}-1,4-dimethylpyridin-1-ium

CAS Registry Number

Not Available

SMILES

CC1=CC=[N+](C)C=C1CCC(=O)NCCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1

InChI Key

SWQPGYZKINUDMG-UHFFFAOYSA-O

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
Heteractis crispa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
N-methylpyridinium
Heterocyclic fatty acid
Methylpyridine
Fatty amide
Pyridine
Pyridinium
Fatty acid
Fatty acyl
Heteroaromatic compound
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Carbonyl group
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Primary amine
Amine
Organic oxygen compound
Organic cation
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	-3.4	ALOGPS
logP	-5.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	85.62 m³·mol⁻¹	ChemAxon
Polarizability	35.19 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

14628114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium (NP0161942)

MOL for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

3D MOL for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

3D SDF for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

3D-SDF for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

PDB for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

3D PDB for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

SMILES for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

INCHI for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

Structure for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)

3D Structure for NP0161942 (3-{2-[(5-amino-5-carboxypentyl)-c-hydroxycarbonimidoyl]ethyl}-1,4-dimethylpyridin-1-ium)