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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014610

Secondary Accession Numbers

HMDB14610

Metabolite Identification

Common Name

Enoxacin

Description

Enoxacin, also known as ENX or penetrex, belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. Enoxacin is a drug which is used for the treatment of adults (≥18 years of age) with the following infections caused by susceptible strains of the designated microorganisms: (1) uncomplicated urethral or cervical gonorrhea due to neisseria gonorrhoeae, (2) uncomplicated urinary tract infections (cystitis) due to escherichia coli, staphylococcus epidermidis, or staphylococcus saprophyticus, and (3) complicated urinary tract infections due to escherichia coli, klebsiella pneumoniae, proteus mirabilis, pseudomonas aeruginosa, staphylococcus epidermidis, or enterobacter cloacae. Enoxacin is a very strong basic compound (based on its pKa).

Structure

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

HMDB0014610
     RDKit          3D
Enoxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.8681    2.9757   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.2543    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8577    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4748    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.8338    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.2318    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.3612    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -2.5564    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.7832    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.9958    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.4047    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.3462   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.9831   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.9391   -0.4407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -0.6609   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.2237   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    1.1988    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.2004    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    0.6558    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.4174   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.1146   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.2390    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.0713    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    3.0298   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    4.0210   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4683   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.3258    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.8019    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.2358    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.2682    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -3.3921   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.7830    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    1.5266   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.5843    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    2.2441    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5813    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.1106   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.1991   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.6268   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -1.9388    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23  3  1  0
 23 11  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  8 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

467
  Mrv0541 02231214422D          

 23 25  0  0  0  0            999 V2000
    7.1488    1.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014610

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

> <FORMULA>
C15H17FN4O3

> <MOLECULAR_WEIGHT>
320.3189

> <EXACT_MASS>
320.128468635

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.630502567966403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.983051937309878

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.501390215888769

> <JCHEM_PKA_STRONGEST_BASIC>
8.592093220155613

> <JCHEM_POLAR_SURFACE_AREA>
85.77

> <JCHEM_REFRACTIVITY>
83.94690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enoxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014610
     RDKit          3D
Enoxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.8681    2.9757   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.2543    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8577    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4748    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.8338    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.2318    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.3612    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -2.5564    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.7832    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.9958    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.4047    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.3462   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.9831   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.9391   -0.4407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -0.6609   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.2237   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    1.1988    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.2004    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    0.6558    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.4174   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.1146   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.2390    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.0713    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    3.0298   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    4.0210   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4683   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.3258    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.8019    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.2358    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.2682    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -3.3921   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.7830    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    1.5266   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.5843    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    2.2441    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5813    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.1106   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.1991   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.6268   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -1.9388    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23  3  1  0
 23 11  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  8 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 467                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      13.344   1.983   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       7.908   3.486   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907   1.176   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241   3.486   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      13.344  -1.171   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      16.006  -2.721   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.908  -1.134   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.618  -1.187   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.338  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.681  -0.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.669  -3.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.012  -1.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.014  -0.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.242  -0.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.242   1.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.014   1.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.618   2.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.908  -2.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908   1.946   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -0.364   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574   1.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -3.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.241   1.946   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   19                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5    9   10   13                                                  
CONECT    6   11   12                                                       
CONECT    7   14   18   20                                                  
CONECT    8   13   14                                                       
CONECT    9    5   11                                                       
CONECT   10    5   12                                                       
CONECT   11    6    9                                                       
CONECT   12    6   10                                                       
CONECT   13    5    8   16                                                  
CONECT   14    7    8   15                                                  
CONECT   15   14   17   19                                                  
CONECT   16    1   13   17                                                  
CONECT   17   15   16                                                       
CONECT   18    7   22                                                       
CONECT   19    2   15   21                                                  
CONECT   20    7   21                                                       
CONECT   21   19   20   23                                                  
CONECT   22   18                                                            
CONECT   23    3    4   21                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0014610
HETATM    1  C1  UNL     1       1.868   2.976  -0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.875   2.254   0.582  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.244   0.858   0.434  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.531   0.475   0.508  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.944  -0.834   0.375  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.337  -1.232   0.457  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.212  -0.361   0.656  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.704  -2.556   0.318  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.977  -1.783   0.156  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.270  -2.996   0.024  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.652  -1.405   0.078  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.672  -2.346  -0.141  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.659  -1.983  -0.222  1.00  0.00           C  
HETATM   14  F1  UNL     1      -1.623  -2.939  -0.441  1.00  0.00           F  
HETATM   15  C10 UNL     1      -0.997  -0.661  -0.080  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.333  -0.224  -0.151  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.667   1.199   0.006  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.810   1.200   1.019  1.00  0.00           C  
HETATM   19  N3  UNL     1      -4.960   0.656   0.391  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.753  -0.417  -0.503  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.428  -1.115  -0.377  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.006   0.239   0.135  1.00  0.00           N  
HETATM   23  C15 UNL     1       1.289  -0.071   0.219  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.855   3.030  -1.195  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.218   4.021  -0.645  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.594   2.468  -1.442  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.865   2.326   1.052  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.587   2.802   1.234  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.284   1.236   0.681  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.559  -3.268   1.016  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.925  -3.392  -0.254  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.813   1.783   0.341  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.020   1.527  -0.994  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.443   0.584   1.887  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.985   2.244   1.341  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.742   0.581   1.045  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.928  -0.111  -1.556  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.542  -1.199  -0.299  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.254  -1.627  -1.346  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.499  -1.939   0.386  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   23
CONECT    4    5    5   29
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   30
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   31
CONECT   13   14   15   15
CONECT   15   16   22
CONECT   16   17   21
CONECT   17   18   32   33
CONECT   18   19   34   35
CONECT   19   20   36
CONECT   20   21   37   38
CONECT   21   39   40
CONECT   22   23   23
END

HMDB0014610
     RDKit          3D
Enoxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
    1.8681    2.9757   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.2543    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8577    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4748    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.8338    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.2318    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.3612    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -2.5564    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.7832    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -2.9958    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.4047    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.3462   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.9831   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.9391   -0.4407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -0.6609   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.2237   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    1.1988    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.2004    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    0.6558    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.4174   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.1146   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.2390    0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.0713    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    3.0298   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    4.0210   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4683   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    2.3258    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.8019    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.2358    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -3.2682    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -3.3921   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.7830    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    1.5266   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.5843    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    2.2441    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5813    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.1106   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.1991   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.6268   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -1.9388    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23  3  1  0
 23 11  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  8 30  1  0
 12 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid	ChEBI
1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid	ChEBI
Enoxacine	ChEBI
Enoxacino	ChEBI
Enoxacinum	ChEBI
ENX	Kegg
Penetrex	Kegg
1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylate	Generator
1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylate	Generator
Enoxin	HMDB
Rhône poulenc rorer brand OF enoxacin sesquihydrate	HMDB
Enoxor	HMDB
Enoxacin sesquihydrate	HMDB
Faulding brand OF enoxacin	HMDB
Pierre fabre brand OF enoxacin sesquihydrate	HMDB
Rhône-poulenc rorer brand OF enoxacin sesquihydrate	HMDB
Sesquihydrate, enoxacin	HMDB

Chemical Formula

C₁₅H₁₇FN₄O₃

Average Molecular Weight

320.3189

Monoisotopic Molecular Weight

320.128468635

IUPAC Name

1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Traditional Name

enoxacin

CAS Registry Number

74011-58-8

SMILES

CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1

InChI Identifier

InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

InChI Key

IDYZIJYBMGIQMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Fluoroquinolone
N-arylpiperazine
Pyridinylpiperazine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyridine
Aryl fluoride
Aryl halide
1,4-diazinane
Piperazine
Imidolactam
Pyridine
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:157175 )
monocarboxylic acid (CHEBI:157175 )
amino acid (CHEBI:157175 )
1,8-naphthyridine derivative (CHEBI:157175 )
quinolone antibiotic (CHEBI:157175 )
fluoroquinolone antibiotic (CHEBI:157175 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 224 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.09 g/L	Not Available
LogP	2.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.09 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-0.98	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	5.5	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.95 m³·mol⁻¹	ChemAxon
Polarizability	31.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	200.734	30932474
DeepCCS	[M+Na]+	175.962	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enoxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	3362.4	Standard polar	33892256
Enoxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	2625.6	Standard non polar	33892256
Enoxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1	3173.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enoxacin,1TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCNCC3)N=C21	2783.3	Semi standard non polar	33892256
Enoxacin,1TMS,isomer #2	CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)N=C21	3021.5	Semi standard non polar	33892256
Enoxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)N=C21	2909.9	Semi standard non polar	33892256
Enoxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)N=C21	2874.3	Standard non polar	33892256
Enoxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)N=C21	3660.4	Standard polar	33892256
Enoxacin,1TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCNCC3)N=C21	2978.6	Semi standard non polar	33892256
Enoxacin,1TBDMS,isomer #2	CCN1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3227.8	Semi standard non polar	33892256
Enoxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3292.2	Semi standard non polar	33892256
Enoxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3281.7	Standard non polar	33892256
Enoxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)N=C21	3798.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enoxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-1093000000-241451e66e16daabab83	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enoxacin GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-2039000000-3aaed983f26fc10675b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enoxacin 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 - Enoxacin LC-ESI-qTof , Positive-QTOF	splash10-0pc0-2691000000-70495182f5d53b3e2f3e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-00di-0009000000-c343d2455564f9c283ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-00di-0039000000-c8fb064ca8dcd22fd051	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-00di-0069000000-6f1cc68c72c995af1700	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-05fr-0195000000-f089fb10889524908bb9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-0udi-0391000000-342a8fc923e2f74b2c2f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin LC-ESI-QFT , positive-QTOF	splash10-0udi-0970000000-ad4c54479d1e64d34d71	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin , positive-QTOF	splash10-0pc0-2691000000-70495182f5d53b3e2f3e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 90V, Positive-QTOF	splash10-0udi-0970000000-bb0d7bb58daaabaa5d30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 60V, Positive-QTOF	splash10-05fr-0095000000-e5aecf8dae20a8173ba7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 75V, Positive-QTOF	splash10-0udi-0391000000-9c0a1a78d2583bd88339	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 45V, Positive-QTOF	splash10-00di-0069000000-0e21ce47b095471d4c88	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 30V, Positive-QTOF	splash10-00di-0039000000-56c5deec0bec46a6ccc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enoxacin 15V, Positive-QTOF	splash10-00di-0009000000-be580c5bfc772c508991	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 10V, Positive-QTOF	splash10-00di-0029000000-b768a8766a208143ef4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 20V, Positive-QTOF	splash10-0fi9-3095000000-4d791244c2706826943a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 40V, Positive-QTOF	splash10-002f-3090000000-449abf1ea9e4d691dee5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 10V, Negative-QTOF	splash10-00or-0094000000-2dfdf64dcd801c343137	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 20V, Negative-QTOF	splash10-002b-0190000000-6184732185fc1f37ecef	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 40V, Negative-QTOF	splash10-000e-6490000000-d025aca1fd56c040e757	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 10V, Positive-QTOF	splash10-00di-0009000000-a42c0b05ac20f28b16b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 20V, Positive-QTOF	splash10-0udi-0029000000-7012f2139eff8aba307f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 40V, Positive-QTOF	splash10-0059-0091000000-8e32867f3fee05370a41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 10V, Negative-QTOF	splash10-0axs-0092000000-89be0bf06b51a26e9b3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enoxacin 20V, Negative-QTOF	splash10-0002-0090000000-bbe88efb18ff81eade78	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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 DB00467	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00467	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00467

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3116

KEGG Compound ID

C06979

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enoxacin

METLIN ID

Not Available

PubChem Compound

3229

PDB ID

Not Available

ChEBI ID

157175

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. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. DNA topoisomerase 2-alpha

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:: TOP2A
Uniprot ID:: P11388
Molecular weight:: 174383.9

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Maki T, Hirono I, Kondo H, Aoki T: Drug resistance mechanism of the fish-pathogenic bacterium Lactococcus garvieae. J Fish Dis. 2008 Jun;31(6):461-8. doi: 10.1111/j.1365-2761.2008.00927.x. [PubMed:18471102 ]
Snyder RD, Cooper CS: Photogenotoxicity of fluoroquinolones in Chinese hamster V79 cells: dependency on active topoisomerase II. Photochem Photobiol. 1999 Mar;69(3):288-93. [PubMed:10089819 ]

Showing metabocard for Enoxacin (HMDB0014610)

MOL for HMDB0014610 (Enoxacin)

3D MOL for HMDB0014610 (Enoxacin)

3D SDF for HMDB0014610 (Enoxacin)

3D-SDF for HMDB0014610 (Enoxacin)

PDB for HMDB0014610 (Enoxacin)

3D PDB for HMDB0014610 (Enoxacin)

SMILES for HMDB0014610 (Enoxacin)

INCHI for HMDB0014610 (Enoxacin)

Structure for HMDB0014610 (Enoxacin)

3D Structure for HMDB0014610 (Enoxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References