KEGG   COMPOUND: C12919Help
Entry
C12919                      Compound                               

Name
1-alpha,24(R)-Dihydroxyvitamin D3;
Tacalcitol
Formula
C27H44O3
Exact mass
416.329
Mol weight
416.6365
Structure
Mol fileKCF fileDB search
Remark
Same as: D08554
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05A ANTIPSORIATICS FOR TOPICAL USE
    D05AX Other antipsoriatics for topical use
     D05AX04 Tacalcitol
      D08554  Tacalcitol (INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D08554  Tacalcitol (INN)
BRITE hierarchy
Other DBs
CAS: 57333-96-7
PubChem: 583308
ChEBI: 32176
ChEMBL: CHEMBL2105611
NIKKAJI: J240.190H
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1y C    25.1113  -21.4584
            2   C1z C    25.1113  -20.0556
            3   C2y C    23.9190  -22.1597
            4   C1x C    27.4959  -21.4584
            5   C1y C    26.3036  -19.4244
            6   C1x C    23.9190  -19.4244
            7   C1a C    25.1113  -18.7230
            8   C2b C    23.9190  -23.4923
            9   C1x C    22.7266  -21.4584
            10  C1x C    27.4959  -20.1258
            11  C1c C    26.3036  -18.0217
            12  C1x C    22.7266  -20.1258
            13  C2b C    22.7266  -24.1937
            14  C1b C    27.4959  -17.3905
            15  C1a C    25.1113  -17.3203
            16  C2y C    21.5343  -23.5624
            17  C1b C    28.6882  -18.0217
            18  C2y C    21.5343  -22.1597
            19  C1x C    20.3420  -24.1937
            20  C1c C    29.8805  -17.3905
            21  C1y C    20.3420  -21.5285
            22  C2a C    21.5343  -20.7570
            23  C1y C    19.1497  -23.5624
            24  C1c C    31.0027  -18.0918
            25  C1x C    19.1497  -22.1597
            26  O1a O    20.3420  -20.1258
            27  C1a C    32.1950  -17.3905
            28  C1a C    31.0027  -19.4244
            29  O1a O    17.8873  -24.1937
            30  O1a O    29.9507  -15.9877
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   24  27 1
            27   24  28 1
            28    5  10 1
            29    9  12 1
            30   23  25 1
            31   23  29 1 #Up
            32   20  30 1 #Up

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