KEGG   COMPOUND: C06973Help
Entry
C06973                      Compound                               

Name
Doxycycline
Formula
C22H24N2O8
Exact mass
444.1533
Mol weight
444.4346
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK07 Linear tetracyclines
   C06973  Doxycycline
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AB Antiinfectives and antiseptics for local oral treatment
     A01AB22 Doxycycline
      D07876  Doxycycline (INN)
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01A TETRACYCLINES
    J01AA Tetracyclines
     J01AA02 Doxycycline
      D07876  Doxycycline (INN)
USP drug classification [BR:br08302]
 Antibacterials
  Tetracyclines
   Doxycycline
    D07876  Doxycycline (INN)
 Dental and Oral Agents
  Doxycycline
   D07876  Doxycycline (INN)
 Dermatological Agents
  Doxycycline
   D07876  Doxycycline (INN)
Antiinfectives [BR:br08307]
 Antibacterials
  Protein biosynthesis inhibitor
   30S subunit inhibitor
    Tetracyclines
     Doxycycline
      D07876  Doxycycline (INN)
BRITE hierarchy
Other DBs
CAS: 
564-25-0
PubChem: 
ChEBI: 
LIPIDMAPS: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        32
            1   C1y C    29.4719  -15.4805
            2   C1z C    29.5001  -16.8292
            3   C1y C    30.6543  -14.8205
            4   C1y C    28.3125  -14.7918
            5   C2y C    28.2839  -17.4950
            6   C5x C    30.6142  -17.5236
            7   C2y C    31.8078  -15.5149
            8   C1y C    27.1302  -15.4576
            9   C2y C    27.1888  -16.8119
            10  O1a O    28.2782  -18.8552
            11  C2y C    31.7963  -16.8637
            12  O5x O    30.5665  -18.8839
            13  O1a O    33.0018  -14.8550
            14  C1y C    25.9595  -14.7745
            15  C5x C    25.9480  -17.4892
            16  C5a C    32.9615  -17.5639
            17  C8y C    24.7885  -15.4462
            18  C8y C    24.7828  -16.8062
            19  O5x O    25.9480  -18.8436
            20  N1a N    34.1496  -16.8981
            21  O5a O    32.9897  -18.9240
            22  C8x C    23.6003  -14.7688
            23  C8y C    23.6062  -17.4835
            24  C8x C    22.4295  -15.4518
            25  C8x C    22.4295  -16.8119
            26  O1a O    23.6062  -18.8436
            27  C1a C    25.9647  -13.0615
            28  N1c N    30.6767  -12.6317
            29  C1a C    31.8769  -11.9648
            30  C1a C    29.4989  -11.9258
            31  O1a O    28.3024  -13.0752
            32  O1a O    29.4467  -18.2002
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1

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