KEGG   DRUG: Secalciferol
Entry
D00628                      Drug                                   

Name
Secalciferol (JAN/USAN/INN);
Osteo D (TN)
Formula
C27H44O3
Exact mass
416.329
Mol weight
416.6365
Structure
Simcomp
Class
Other
 DG01607  Vitamin D derivatives
Remark
Same as: C07712
Efficacy
Antirachitic, Regulator (calcium), Vitamin D receptor agonist
Comment
Vitamin D analog
Target
NR1I1 (VDR) [HSA:7421] [KO:K08539]
  Pathway
hsa04961  Endocrine and other factor-regulated calcium reabsorption
hsa04978  Mineral absorption
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D00628  Secalciferol (JAN/USAN/INN)
Other DBs
CAS: 55721-11-4
PubChem: 7847694
ChEBI: 28818
ChEMBL: CHEMBL1590076 CHEMBL1892806 CHEMBL47183
LigandBox: D00628
NIKKAJI: J458.721I
LinkDB
KCF data

ATOM        30
            1   C1x C    22.6100  -21.4200
            2   C1x C    22.6100  -22.8200
            3   C2y C    23.8224  -23.5200
            4   C1y C    25.0349  -22.8200
            5   C1z C    25.0349  -21.4200
            6   C1x C    23.8224  -20.7200
            7   C1x C    26.3664  -23.2526
            8   C1x C    27.1893  -22.1200
            9   C1y C    26.3664  -20.9874
            10  C1a C    25.0349  -20.0200
            11  C2b C    23.8224  -24.9198
            12  C2b C    22.5932  -25.6297
            13  C2y C    22.5932  -27.0297
            14  C1x C    21.3976  -27.7200
            15  C1y C    21.3976  -29.1200
            16  C1x C    22.6100  -29.8200
            17  C1x C    23.8056  -29.1297
            18  C2y C    23.8056  -27.7297
            19  C2a C    25.0180  -27.0297
            20  O1a O    20.2021  -29.8104
            21  C1c C    26.7975  -19.6606
            22  C1b C    28.1975  -19.6606
            23  C1a C    25.9835  -18.5400
            24  C1b C    28.8966  -18.4499
            25  C1c C    30.3097  -18.4497
            26  O1a O    31.0233  -19.6847
            27  C1d C    30.9965  -17.2599
            28  O1a O    32.4097  -17.2595
            29  C1a C    30.3127  -16.0760
            30  C1a C    31.7132  -18.5006
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23    9  21 1
            24   21  22 1
            25   21  23 1 #Down
            26   22  24 1
            27   24  25 1
            28   25  26 1 #Down
            29   25  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1

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