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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2)transporters (1) Show 3 proteins XML

enzymes (2)transporters (1) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:43 UTC

HMDB ID

HMDB0014723

Secondary Accession Numbers

HMDB14723

Metabolite Identification

Common Name

Nizatidine

Description

Nizatidine is only found in individuals that have used or taken this drug. It is a histamine H2 receptor antagonist with low toxicity that inhibits gastric acid secretion. The drug is used for the treatment of duodenal ulcers. [PubChem]Nizatidine competes with histamine for binding at the H₂-receptors on the gastric basolateral membrane of parietal cells. Competitive inhibition results in reduction of basal and nocturnal gastric acid secretions. The drug also decreases the gastric acid response to stimuli such as food, caffeine, insulin, betazole, or pentagastrin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014723
     RDKit          3D
Nizatidine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.7543   -0.7125    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.3849   -0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -0.1054   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.9948   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.8158   -1.9112 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9837    2.9244   -1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.4098   -2.8980 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9431   -0.9551   -0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.5964   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5368    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.8122    0.0476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.6415    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5176    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -0.9844   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.6310   -0.9149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0814    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.6557    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.4546    0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.9347    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.3024   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0068    1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -0.8381    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.1432    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569   -1.6570    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504   -0.3462   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.2556   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -1.8533    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.4641   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.3261   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.4476    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.2250    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.7482    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.5269    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4623   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    0.1227    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.7519    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -1.5392    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.3222    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -1.0310   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.8916   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.2814   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.4642   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END

585
  Mrv0541 02231214472D          

 21 21  0  0  0  0            999 V2000
    6.6274   -0.5855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -0.0981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6060    1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_ID>
HMDB0014723

> <DATABASE_NAME>
hmdb

> <SMILES>
CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

> <INCHI_KEY>
SGXXNSQHWDMGGP-IZZDOVSWSA-N

> <FORMULA>
C12H21N5O2S2

> <MOLECULAR_WEIGHT>
331.457

> <EXACT_MASS>
331.113666321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.490472828556705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7630133526666661

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.828532833804321

> <JCHEM_POLAR_SURFACE_AREA>
86.00999999999999

> <JCHEM_REFRACTIVITY>
96.84219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nizatidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014723
     RDKit          3D
Nizatidine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.7543   -0.7125    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.3849   -0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -0.1054   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.9948   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.8158   -1.9112 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9837    2.9244   -1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.4098   -2.8980 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9431   -0.9551   -0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.5964   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5368    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.8122    0.0476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.6415    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5176    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -0.9844   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.6310   -0.9149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0814    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.6557    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.4546    0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.9347    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.3024   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0068    1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -0.8381    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.1432    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569   -1.6570    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504   -0.3462   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.2556   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -1.8533    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.4641   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.3261   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.4476    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.2250    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.7482    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.5269    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4623   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    0.1227    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.7519    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -1.5392    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.3222    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -1.0310   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.8916   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.2814   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.4642   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 585                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      12.371  -1.093   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      16.996  -0.183   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       3.080   0.095   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       4.865   2.077   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      20.081  -1.093   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      16.226  -2.553   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.298  -1.014   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       7.473   1.522   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.544   0.571   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      18.936  -2.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.472  -1.648   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.907  -1.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.980  -1.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.515  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.762  -0.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.456  -0.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.545  -1.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.760   0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.153   0.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.689  -0.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.329   2.553   0.000  0.00  0.00           C+0
CONECT    1   12   14                                                       
CONECT    2   11   16                                                       
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5   10   17   18                                                  
CONECT    6   11   13                                                       
CONECT    7   15   19                                                       
CONECT    8   19   21                                                       
CONECT    9    3    4   20                                                  
CONECT   10    5   11                                                       
CONECT   11    2    6   10                                                  
CONECT   12    1   15                                                       
CONECT   13    6   14   16                                                  
CONECT   14    1   13                                                       
CONECT   15    7   12                                                       
CONECT   16    2   13                                                       
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    7    8   20                                                  
CONECT   20    9   19                                                       
CONECT   21    8                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0014723
HETATM    1  C1  UNL     1      -6.754  -0.712   0.894  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.359  -0.385  -0.453  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.992  -0.105  -0.742  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.781   0.995  -1.467  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.862   1.816  -1.911  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -5.984   2.924  -1.357  1.00  0.00           O  
HETATM    7  O2  UNL     1      -6.724   1.410  -2.898  1.00  0.00           O1-
HETATM    8  N3  UNL     1      -3.943  -0.955  -0.292  1.00  0.00           N  
HETATM    9  C4  UNL     1      -2.572  -0.596  -0.427  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.118   0.537   0.448  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.351   0.812   0.048  1.00  0.00           S  
HETATM   12  C6  UNL     1       0.548  -0.641   0.571  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.029  -0.518   0.230  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.469  -0.984  -0.988  1.00  0.00           C  
HETATM   15  S2  UNL     1       4.139  -0.631  -0.915  1.00  0.00           S  
HETATM   16  C9  UNL     1       4.176   0.081   0.645  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.349   0.656   1.407  1.00  0.00           C  
HETATM   18  N4  UNL     1       6.534   0.455   0.635  1.00  0.00           N  
HETATM   19  C11 UNL     1       6.816  -0.935   0.373  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.615   1.302  -0.520  1.00  0.00           C  
HETATM   21  N5  UNL     1       2.910   0.007   1.018  1.00  0.00           N  
HETATM   22  H1  UNL     1      -5.913  -0.838   1.577  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.391   0.143   1.249  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.357  -1.657   0.929  1.00  0.00           H  
HETATM   25  H4  UNL     1      -7.050  -0.346  -1.222  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.761   1.256  -1.720  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.206  -1.853   0.144  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.916  -1.464  -0.198  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.326  -0.326  -1.484  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.709   1.448   0.397  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.151   0.225   1.535  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.428  -0.748   1.675  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.125  -1.527   0.104  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.872  -1.462  -1.788  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.426   0.123   2.352  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.188   1.752   1.503  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.944  -1.539   0.648  1.00  0.00           H  
HETATM   38  H17 UNL     1       7.701  -1.322   0.915  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.977  -1.031  -0.735  1.00  0.00           H  
HETATM   40  H19 UNL     1       6.116   0.892  -1.422  1.00  0.00           H  
HETATM   41  H20 UNL     1       6.177   2.281  -0.238  1.00  0.00           H  
HETATM   42  H21 UNL     1       7.684   1.464  -0.781  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    8    9   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12
CONECT   12   13   32   33
CONECT   13   14   14   21
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   21   21
CONECT   17   18   35   36
CONECT   18   19   20
CONECT   19   37   38   39
CONECT   20   40   41   42
END

HMDB0014723
     RDKit          3D
Nizatidine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -6.7543   -0.7125    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.3849   -0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -0.1054   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    0.9948   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.8158   -1.9112 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9837    2.9244   -1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.4098   -2.8980 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9431   -0.9551   -0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.5964   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5368    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.8122    0.0476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.6415    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5176    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -0.9844   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -0.6310   -0.9149 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0814    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.6557    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.4546    0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.9347    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.3024   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0068    1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -0.8381    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.1432    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569   -1.6570    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504   -0.3462   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.2556   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -1.8533    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.4641   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.3261   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.4476    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.2250    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.7482    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.5269    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4623   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    0.1227    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.7519    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -1.5392    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.3222    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767   -1.0310   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.8916   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.2814   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.4642   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 16 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  CHG  2   5   1   7  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acinon	Kegg
Axid	Kegg
N-(2-(((2-((Dimethylamino)methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	HMDB

Chemical Formula

C₁₂H₂₁N₅O₂S₂

Average Molecular Weight

331.457

Monoisotopic Molecular Weight

331.113666321

IUPAC Name

dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

Traditional Name

nizatidine

CAS Registry Number

76963-41-2

SMILES

CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O

InChI Identifier

InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

InChI Key

SGXXNSQHWDMGGP-IZZDOVSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Aralkylamine
Heteroaromatic compound
Tertiary aliphatic amine
C-nitro compound
Tertiary amine
Organic nitro compound
Azacycle
Secondary amine
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Sulfenyl compound
Secondary aliphatic amine
Thioether
Organic nitrogen compound
Organic zwitterion
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014723)
Membrane (HMDB: HMDB0014723)

Source

Exogenous

Exogenous (HMDB: HMDB0014723)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Nizatidine Action Pathway (PathBank: SMP0000233)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.039 g/L	Not Available
LogP	1.1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	168.4	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.01 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.84 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.663	30932474
DeepCCS	[M-H]-	164.211	30932474
DeepCCS	[M-2H]-	199.771	30932474
DeepCCS	[M+Na]+	176.062	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.9	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	171.7	32859911
AllCCS	[M+Na-2H]-	172.4	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.65 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.56 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	209.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	366.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	296.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1153.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	51.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	564.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1019.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	877.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	411.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nizatidine	CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O	3576.1	Standard polar	33892256
Nizatidine	CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O	2346.0	Standard non polar	33892256
Nizatidine	CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O	2903.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nizatidine,1TMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2970.0	Semi standard non polar	33892256
Nizatidine,1TMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	2675.4	Standard non polar	33892256
Nizatidine,1TMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)=CS1	3934.4	Standard polar	33892256
Nizatidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	2951.1	Semi standard non polar	33892256
Nizatidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	2693.6	Standard non polar	33892256
Nizatidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C	4003.4	Standard polar	33892256
Nizatidine,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2904.3	Semi standard non polar	33892256
Nizatidine,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	2848.2	Standard non polar	33892256
Nizatidine,2TMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS1	3476.4	Standard polar	33892256
Nizatidine,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3146.1	Semi standard non polar	33892256
Nizatidine,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	2926.1	Standard non polar	33892256
Nizatidine,1TBDMS,isomer #1	CN(C)CC1=NC(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS1	3938.5	Standard polar	33892256
Nizatidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3141.7	Semi standard non polar	33892256
Nizatidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	2929.8	Standard non polar	33892256
Nizatidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C	3973.6	Standard polar	33892256
Nizatidine,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3299.8	Semi standard non polar	33892256
Nizatidine,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3216.9	Standard non polar	33892256
Nizatidine,2TBDMS,isomer #1	CN(C)CC1=NC(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS1	3536.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nizatidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2910000000-18ba48a4b120dcbf820a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nizatidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine , positive-QTOF	splash10-001i-0349000000-2a6088cb0e1eb80f3f6c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 35V, Positive-QTOF	splash10-053r-2962000000-af0953b53762d684a7f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 40V, Negative-QTOF	splash10-0006-3900000000-194e7cece27e534ee61b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 10V, Positive-QTOF	splash10-001i-1259000000-fe59bd6bf47122b6de6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 40V, Positive-QTOF	splash10-0a4i-9400000000-38b4f191ddd33fdb149f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 20V, Positive-QTOF	splash10-0a4i-7940000000-5e405e100f346c41156c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 35V, Negative-QTOF	splash10-000f-0900000000-b4517e52ff4ebfbbc12c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 20V, Negative-QTOF	splash10-000l-0900000000-fbe98f72fa4e7270b72c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nizatidine 10V, Negative-QTOF	splash10-000l-0901000000-57d963e7abc0488ae295	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 10V, Positive-QTOF	splash10-0a4i-9503000000-d9c4ae72a0bbee243078	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 20V, Positive-QTOF	splash10-0a4i-7910000000-ded6129af58d4061283e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 40V, Positive-QTOF	splash10-0a4i-9300000000-dda35ba52715412d6edc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 10V, Negative-QTOF	splash10-0159-1913000000-011577e2edf7864fa505	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 20V, Negative-QTOF	splash10-004i-1900000000-234387ab1482c0848d2e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nizatidine 40V, Negative-QTOF	splash10-0kfx-8900000000-742126cc2ddd91b34cd3	2017-09-01	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Nizatidine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00585	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00585	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2298266

KEGG Compound ID

C07270

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nizatidine

METLIN ID

Not Available

PubChem Compound

3033637

PDB ID

Not Available

ChEBI ID

127604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Laine-Cessac P, Turcant A, Premel-Cabic A, Boyer J, Allain P: Inhibition of cholinesterases by histamine 2 receptor antagonist drugs. Res Commun Chem Pathol Pharmacol. 1993 Feb;79(2):185-93. [PubMed:8095733 ]

Enzyme Details

2. Histamine H2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The H2 subclass of histamine receptors mediates gastric acid secretion. Also appears to regulate gastrointestinal motility and intestinal secretion. Possible role in regulating cell growth and differentiation. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and, through a separate G protein-dependent mechanism, the phosphoinositide/protein kinase (PKC) signaling pathway
Gene Name:: HRH2
Uniprot ID:: P25021
Molecular weight:: 40097.7

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enriz RD, Jauregui EA: [Theoretical conformation study of tiotidine and nizatidine, two strong histamine H2-receptor antagonists]. Acta Cient Venez. 1991;42(2):70-6. [PubMed:1843561 ]
Meredith CG, Speeg KV Jr, Schenker S: Nizatidine, a new histamine H2-receptor antagonist, and hepatic oxidative drug metabolism in the rat: a comparison with structurally related compounds. Toxicol Appl Pharmacol. 1985 Feb;77(2):315-24. [PubMed:2858133 ]
Lin TM, Evans DC, Warrick MW, Pioch RP: Actions of nizatidine, a selective histamine H2-receptor antagonist, on gastric acid secretion in dogs, rats and frogs. J Pharmacol Exp Ther. 1986 Nov;239(2):406-10. [PubMed:2877081 ]
Okabe S, Takeuchi K, Okada M, Kumadaki Y, Nakata M, Nakata H: [Effects of nizatidine, a new histamine H2-receptor antagonist, on gastric acid secretion and various gastric and duodenal lesions in rats: comparison with cimetidine]. Nihon Yakurigaku Zasshi. 1989 Mar;93(3):133-44. [PubMed:2567267 ]
Kounenis G, Koutsoviti-Papadopoulou M, Elezoglou V: The excitatory effect of the new histamine H2-receptor antagonist nizatidine (LY 139037) on the guinea pig ileum. J Pharmacobiodyn. 1987 Nov;10(11):669-72. [PubMed:2895808 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Dahan A, Sabit H, Amidon GL: The H2 receptor antagonist nizatidine is a P-glycoprotein substrate: characterization of its intestinal epithelial cell efflux transport. AAPS J. 2009 Jun;11(2):205-13. doi: 10.1208/s12248-009-9092-5. Epub 2009 Mar 25. [PubMed:19319690 ]

Showing metabocard for Nizatidine (HMDB0014723)

MOL for HMDB0014723 (Nizatidine)

3D MOL for HMDB0014723 (Nizatidine)

3D SDF for HMDB0014723 (Nizatidine)

3D-SDF for HMDB0014723 (Nizatidine)

PDB for HMDB0014723 (Nizatidine)

3D PDB for HMDB0014723 (Nizatidine)

SMILES for HMDB0014723 (Nizatidine)

INCHI for HMDB0014723 (Nizatidine)

Structure for HMDB0014723 (Nizatidine)

3D Structure for HMDB0014723 (Nizatidine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

Transporters

References