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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2021-09-14 15:00:47 UTC

HMDB ID

HMDB0014980

Secondary Accession Numbers

HMDB0060975
HMDB0061121
HMDB14980
HMDB60975
HMDB61121

Metabolite Identification

Common Name

Oxazepam

Description

Oxazepam is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. It is a metabolite of diazepam, prazepam, temazepam, and clorazepate, and has moderate amnesic, anxiolytic, anticonvulsant, hypnotic, sedative, and skeletal muscle relaxant properties compared to other benzodiazepines (Wikipedia ). Like other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The α₂ subunit of the α₂β₃γ₂ receptor complex is thought to mediate anxiolytic effects while the α₁ subunit of the α₁β₂γ₂ receptor complex is thought to mediate sedative, anticonvulsant, and anterograde amnesia effects.

Structure

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

HMDB0014980
     RDKit          3D
Oxazepam
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.6067   -3.3622    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -2.3091    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.0820    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.2062    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    1.2461    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.5215    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    2.7591   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    4.4038   -0.6210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    1.7113   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.4466    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.5503   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.1337   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.9861   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.6810   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    0.4358    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.2605    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    0.9696    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.7826   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.3826   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.6528   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.0865    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    1.0035    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    3.3363    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.8160   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.8553   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.3361   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.6730    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    2.1362    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.6745    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.7439   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -3.6556   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 10  4  1  0
 17 12  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
 20 31  1  0
M  END

842
  Mrv0541 02231215022D          

 20 22  0  0  1  0            999 V2000
    2.5467   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014980

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

> <INCHI_KEY>
ADIMAYPTOBDMTL-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O2

> <MOLECULAR_WEIGHT>
286.713

> <EXACT_MASS>
286.050905313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.379214529255535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.9232808116666664

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46705502398967

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.60720053307581

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4704519526445035

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
77.89440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazepam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014980
     RDKit          3D
Oxazepam
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.6067   -3.3622    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -2.3091    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.0820    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.2062    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    1.2461    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.5215    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    2.7591   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    4.4038   -0.6210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    1.7113   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.4466    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.5503   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.1337   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.9861   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.6810   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    0.4358    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.2605    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    0.9696    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.7826   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.3826   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.6528   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.0865    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    1.0035    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    3.3363    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.8160   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.8553   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.3361   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.6730    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    2.1362    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.6745    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.7439   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -3.6556   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 10  4  1  0
 17 12  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
 20 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 842                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.754  -4.439   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       7.245   4.368   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.369   4.368   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.076   1.777   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.537   1.777   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.806  -0.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.194   0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.419   0.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.398  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.576   2.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.951  -1.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -0.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.036   2.981   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.633  -2.904   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.188  -2.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.832  -0.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.169  -2.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.036  -1.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.373  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.806  -2.605   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4    8   13                                                       
CONECT    5    7   10                                                       
CONECT    6    7    8   11                                                  
CONECT    7    5    6    9                                                  
CONECT    8    4    6   12                                                  
CONECT    9    7   16   17                                                  
CONECT   10    2    5   13                                                  
CONECT   11    6   14                                                       
CONECT   12    8   15                                                       
CONECT   13    3    4   10                                                  
CONECT   14    1   11   15                                                  
CONECT   15   12   14                                                       
CONECT   16    9   18                                                       
CONECT   17    9   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   20                                                       
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0014980
HETATM    1  O1  UNL     1      -2.607  -3.362   0.943  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.202  -2.309   0.403  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.541  -1.082   1.086  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.055   0.206   0.728  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.901   1.246   1.017  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.536   2.522   0.591  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.359   2.759  -0.109  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -0.944   4.404  -0.621  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.520   1.711  -0.392  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.867   0.447   0.029  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.136  -0.550  -0.305  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.526  -0.134  -0.215  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.511  -0.986  -0.731  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.816  -0.681  -0.522  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.240   0.436   0.179  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.270   1.260   0.680  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.910   0.970   0.480  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.085  -1.783  -0.703  1.00  0.00           N  
HETATM   19  C15 UNL     1      -1.420  -2.383  -0.875  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.332  -3.653  -1.356  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.185  -1.086   1.888  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.789   1.004   1.555  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.186   3.336   0.811  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.380   1.816  -0.980  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.162  -1.855  -1.277  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.590  -1.336  -0.918  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.273   0.673   0.341  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.571   2.136   1.229  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.260   1.675   0.988  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.943  -1.744  -1.607  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.174  -3.656  -2.337  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   21
CONECT    4    5    5   10
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   18   18
CONECT   12   13   13   17
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   29
CONECT   18   19
CONECT   19   20   30
CONECT   20   31
END

HMDB0014980
     RDKit          3D
Oxazepam
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.6067   -3.3622    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -2.3091    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.0820    1.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.2062    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    1.2461    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.5215    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    2.7591   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    4.4038   -0.6210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    1.7113   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.4466    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.5503   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.1337   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.9861   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -0.6810   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    0.4358    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.2605    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    0.9696    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.7826   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.3826   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -3.6528   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.0865    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    1.0035    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    3.3363    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.8160   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -1.8553   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.3361   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.6730    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    2.1362    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.6745    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.7439   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -3.6556   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 19  2  1  0
 10  4  1  0
 17 12  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 19 30  1  0
 20 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Oxazepam	ChEBI
(RS)-Oxazepam	ChEBI
Serax	ChEBI
Tazepam	ChEBI
ZAXOPAM	HMDB
WY-3498oxozepam	HMDB
Oxazipam	HMDB
Oxozepam	HMDB
Adumbran	HMDB
Nortemazepam	HMDB
3-Hydroxynordiazepam	HMDB

Chemical Formula

C₁₅H₁₁ClN₂O₂

Average Molecular Weight

286.713

Monoisotopic Molecular Weight

286.050905313

IUPAC Name

7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Traditional Name

oxazepam

CAS Registry Number

604-75-1

SMILES

OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

InChI Identifier

InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

InChI Key

ADIMAYPTOBDMTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Ketimine
Alkanolamine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Imine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organochlorine compound (CHEBI:7823 )
1,4-benzodiazepinone (CHEBI:7823 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061121)

Organ

Liver (HMDB: HMDB0061121)
Kidney (HMDB: HMDB0061121)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061121)

Cellular substructure

Cytoplasm (HMDB: HMDB0061121)
Membrane (HMDB: HMDB0061121)

Source

Endogenous

Endogenous (HMDB: HMDB0061121)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.088 g/L	Not Available
LogP	2.8	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	162.3	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77.89 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	3	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]+	162.527	30932474
DeepCCS	[M-H]-	160.169	30932474
DeepCCS	[M-2H]-	193.055	30932474
DeepCCS	[M+Na]+	168.62	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	166.7	32859911
AllCCS	[M+Na]+	167.7	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	162.4	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxazepam	OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	4006.9	Standard polar	33892256
Oxazepam	OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	2290.4	Standard non polar	33892256
Oxazepam	OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	2663.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxazepam,1TMS,isomer #1	C[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O	2605.6	Semi standard non polar	33892256
Oxazepam,1TMS,isomer #2	C[Si](C)(C)N1C(=O)C(O)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C21	2371.2	Semi standard non polar	33892256
Oxazepam,2TMS,isomer #1	C[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C)C1=O	2381.5	Semi standard non polar	33892256
Oxazepam,2TMS,isomer #1	C[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C)C1=O	2530.5	Standard non polar	33892256
Oxazepam,2TMS,isomer #1	C[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C)C1=O	3314.5	Standard polar	33892256
Oxazepam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O	2796.5	Semi standard non polar	33892256
Oxazepam,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C(O)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C21	2660.5	Semi standard non polar	33892256
Oxazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C(C)(C)C)C1=O	2819.5	Semi standard non polar	33892256
Oxazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C(C)(C)C)C1=O	2951.7	Standard non polar	33892256
Oxazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N([Si](C)(C)C(C)(C)C)C1=O	3440.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0699-7490000000-e90f4b8174c78110a07a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxazepam EI-B (Non-derivatized)	splash10-0pxr-6490000000-98a9035e85eeea7c02e5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0290000000-addf4d0fa6f665ee3caf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam GC-MS (1 TMS) - 70eV, Positive	splash10-0ul3-3769000000-05c35aec34504fd564f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxazepam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05r0-5590000000-87245820addec0215473	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0090000000-dc62fcc1bbffbe41a418	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-000i-0090000000-0babffe4ebd04774afee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-000i-0090000000-93028caba51f80d16e67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0006-0490000000-e36258d846328fd12f7d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0udi-0900000000-d4bd0b0355dc42f3606f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-000i-0090000000-cb90c6162b5e9a189120	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-000i-0090000000-cfdd9662d1f355ecf572	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-052f-0090000000-1c26508a42811abbe1cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0udl-0980000000-870c5260836b760916d2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0006-0090000000-f0561f08464034626ee2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0090000000-d55c5dfc5658fa7a4e05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-QFT , negative-QTOF	splash10-000i-0090000000-7682f5c8dc13b49aa59e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-014i-0090000000-526eef46646595e92a99	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-000i-0090000000-21ba02c0de7b6e8c51ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-014r-0090000000-61c68689382573975141	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-0006-0090000000-74e04f10a2b801bba9ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-0006-0490000000-31f82dff12f0e9088719	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-0f6x-0960000000-90758cc09aa77510b07c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxazepam LC-ESI-ITFT , positive-QTOF	splash10-0w2c-1920000000-c885875f53b407082d2c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 10V, Positive-QTOF	splash10-000i-0090000000-0c78f95c205c4133ad3f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 20V, Positive-QTOF	splash10-000i-0190000000-a47bbd218c1fcbdd15d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 40V, Positive-QTOF	splash10-0w29-3940000000-50031d5defc4cf611b69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 10V, Negative-QTOF	splash10-000i-0090000000-9a2555f0640b1be17184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 20V, Negative-QTOF	splash10-000i-0290000000-3ba9539523b06dcf9f55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxazepam 40V, Negative-QTOF	splash10-002f-9240000000-ef1fda9d63afce90fe36	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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 DB00842	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00842	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00842

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4455

KEGG Compound ID

C07359

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxazepam

METLIN ID

Not Available

PubChem Compound

4616

PDB ID

Not Available

ChEBI ID

7823

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

Skerritt JH, Johnston GA: Enhancement of GABA binding by benzodiazepines and related anxiolytics. Eur J Pharmacol. 1983 May 6;89(3-4):193-8. [PubMed:6135616 ]
Oelschlager H: [Chemical and pharmacologic aspects of benzodiazepines]. Schweiz Rundsch Med Prax. 1989 Jul 4;78(27-28):766-72. [PubMed:2570451 ]
Olive G, Dreux C: [Pharmacologic bases of use of benzodiazepines in pereinatal medicine]. Arch Fr Pediatr. 1977 Jan;34(1):74-89. [PubMed:851373 ]
Christensen P, Lolk A, Gram LF, Kragh-Sorensen P: Benzodiazepine-induced sedation and cortisol suppression. A placebo-controlled comparison of oxazepam and nitrazepam in healthy male volunteers. Psychopharmacology (Berl). 1992;106(4):511-6. [PubMed:1349754 ]
Peppers MP: Benzodiazepines for alcohol withdrawal in the elderly and in patients with liver disease. Pharmacotherapy. 1996 Jan-Feb;16(1):49-57. [PubMed:8700792 ]
Altamura AC, Moliterno D, Paletta S, Maffini M, Mauri MC, Bareggi S: Understanding the pharmacokinetics of anxiolytic drugs. Expert Opin Drug Metab Toxicol. 2013 Apr;9(4):423-40. doi: 10.1517/17425255.2013.759209. Epub 2013 Jan 21. [PubMed:23330992 ]

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Enzyme Details

2. Cytochrome P450 3A43

General function:: Involved in monooxygenase activity
Specific function:: Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:: CYP3A43
Uniprot ID:: Q9HB55
Molecular weight:: 57756.285

References

Enzyme Details

3. Cytochrome P450 3A5

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.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

Enzyme Details

4. Cytochrome P450 3A7

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.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

References

Enzyme Details

5. Gamma-aminobutyric acid receptor subunit gamma-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRG2
Uniprot ID:: P18507
Molecular weight:: 54161.8

References

Enzyme Details

6. Gamma-aminobutyric acid receptor subunit alpha-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular weight:: 51801.4

References

Enzyme Details

7. Gamma-aminobutyric acid receptor subunit alpha-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA2
Uniprot ID:: P47869
Molecular weight:: 51325.9

References

Enzyme Details

8. Gamma-aminobutyric acid receptor subunit alpha-3

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA3
Uniprot ID:: P34903
Molecular weight:: 55164.1

References

Enzyme Details

9. Gamma-aminobutyric acid receptor subunit alpha-4

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA4
Uniprot ID:: P48169
Molecular weight:: 61622.6

References

Enzyme Details

10. Gamma-aminobutyric acid receptor subunit alpha-5

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA5
Uniprot ID:: P31644
Molecular weight:: 52145.6

References

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Showing metabocard for Oxazepam (HMDB0014980)

MOL for HMDB0014980 (Oxazepam)

3D MOL for HMDB0014980 (Oxazepam)

3D SDF for HMDB0014980 (Oxazepam)

3D-SDF for HMDB0014980 (Oxazepam)

PDB for HMDB0014980 (Oxazepam)

3D PDB for HMDB0014980 (Oxazepam)

SMILES for HMDB0014980 (Oxazepam)

INCHI for HMDB0014980 (Oxazepam)

Structure for HMDB0014980 (Oxazepam)

3D Structure for HMDB0014980 (Oxazepam)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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