KEGG   DRUG: HaloprogesteroneHelp
Entry
D04414                      Drug                                   

Name
Haloprogesterone (USAN/INN)
Formula
C21H28BrFO2
Exact mass
410.1257
Mol weight
411.3482
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Contraceptive
Comment
Progestin
Other DBs
CAS: 3538-57-6
PubChem: 47206292
ChEMBL: CHEMBL2104328
LigandBox: D04414
NIKKAJI: J7.958H
LinkDB All DBs
KCF data Show

ATOM        25
            1   C1x C    37.9105  -26.3423
            2   C5x C    37.9105  -27.7382
            3   C2x C    39.1194  -28.4362
            4   C2y C    40.3284  -27.7382
            5   C1z C    40.3284  -26.3423
            6   C1x C    39.1194  -25.6444
            7   C1y C    41.5372  -28.4362
            8   C1x C    42.7461  -27.7382
            9   C1y C    42.7461  -26.3423
            10  C1y C    41.5372  -25.6444
            11  C1y C    43.9550  -25.6444
            12  C1z C    43.9550  -24.2485
            13  C1x C    42.7461  -23.5505
            14  C1x C    41.5372  -24.2485
            15  O5x O    36.7017  -28.4362
            16  C1a C    40.3284  -24.9464
            17  C1a C    43.9550  -22.8526
            18  X   F    41.5372  -29.8321
            19  C1x C    46.3799  -25.6444
            20  C1x C    46.3799  -24.2485
            21  C1z C    45.1675  -23.5485
            22  C5a C    45.1675  -22.1485
            23  O5a O    46.3788  -21.4491
            24  C1a C    43.9295  -21.4341
            25  X   Br   46.3799  -22.8485
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            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    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    7  18 1 #Down
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   21  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   21  25 1 #Down

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