D number D00107
Classification Drug
Name Tacrolimus (USP/INN);
Tacrolimus hydrate (JP17);
Prograf (TN);
Protopic (TN)
Formula C44H69NO12. H2O
Exact mass 821.4925
Mol weight 822.0334
Structural Formula http://dbarchive.biosciencedbc.jp/archive/kegg_medicus/LATEST/drug/gif/D00107.gif
Sequence -
Sequence type -
Source Streptomyces tsukubaensis [ TAX:83656 ]
Efficacy Antiallergic, Immunosuppressant, Calcineurin inhibitor
Interaction -
KCF data ATOM 58
1 O0 O 31.6167 -21.2567
2 C2c C 22.3300 -12.4600
3 C2b C 22.3300 -11.0600
4 C1y C 21.1400 -10.2900
5 C1x C 21.1400 -8.8900
6 C1x C 19.8800 -8.1900
7 C1y C 18.6900 -8.8900
8 C1y C 18.6900 -10.2900
9 C1x C 19.8800 -11.0600
10 O2a O 17.5000 -11.0600
11 O1a O 17.5000 -8.1900
12 C1a C 16.3100 -10.2900
13 C1c C 23.5900 -13.1600
14 C1a C 21.1400 -13.1600
15 C1c C 24.7800 -12.4600
16 C1c C 25.9700 -13.1600
17 C1b C 25.9700 -14.5600
18 C5a C 27.3000 -15.1200
19 C1c C 27.9300 -16.4500
20 C2b C 27.2300 -17.7100
21 C2c C 25.9700 -18.4100
22 C1a C 24.7800 -17.7100
23 C1b C 25.9700 -19.8100
24 C1c C 24.7800 -20.5100
25 C1a C 23.5900 -19.8100
26 C1b C 25.4800 -21.7000
27 C1c C 24.5000 -22.8200
28 C1y C 23.1700 -22.4000
29 C1y C 22.1200 -23.4500
30 C1x C 20.7900 -23.1000
31 C1y C 20.4400 -21.7000
32 C1z C 21.4200 -20.7200
33 O2x O 22.8200 -21.0700
34 O2a O 22.5400 -24.7800
35 O2a O 24.8500 -24.1500
36 C1a C 26.1800 -24.5700
37 C1a C 21.4900 -25.7600
38 O1a O 22.6800 -20.0900
39 C5a C 20.7200 -19.5300
40 C5a C 21.4200 -18.2700
41 N1y N 20.7200 -17.0800
42 C1x C 19.3200 -17.0800
43 C1y C 21.4200 -15.8900
44 C1x C 20.7200 -14.6300
45 C1x C 19.3200 -14.6300
46 C1x C 18.6200 -15.8200
47 O5a O 22.8900 -18.2700
48 O5a O 19.3200 -19.5300
49 C1a C 19.0400 -21.3500
50 C7a C 22.8900 -15.8900
51 O6a O 23.5900 -17.0800
52 O7a O 23.5900 -14.6300
53 C1a C 24.7800 -11.0600
54 O1a O 27.1600 -12.4600
55 O5a O 28.3500 -14.3500
56 C1b C 29.3300 -16.4500
57 C2b C 30.1000 -15.3300
58 C2a C 31.4300 -15.2600

BOND 60
1 2 3 2
2 4 3 1 #Up
3 4 5 1
4 5 6 1
5 6 7 1
6 7 8 1
7 8 9 1
8 4 9 1
9 8 10 1 #Up
10 7 11 1 #Down
11 10 12 1
12 2 13 1
13 2 14 1
14 13 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 2
21 21 22 1
22 21 23 1
23 23 24 1
24 24 25 1 #Up
25 24 26 1
26 26 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 32 33 1
33 33 28 1
34 29 34 1 #Up
35 27 35 1 #Down
36 35 36 1
37 34 37 1
38 32 38 1 #Up
39 32 39 1
40 39 40 1
41 42 41 1
42 41 43 1
43 43 44 1
44 44 45 1
45 45 46 1
46 42 46 1
47 40 41 1
48 40 47 2
49 39 48 2
50 31 49 1 #Up
51 43 50 1
52 50 51 2
53 50 52 1
54 13 52 1 #Down
55 15 53 1 #Down
56 16 54 1 #Up
57 18 55 2
58 19 56 1 #Down
59 56 57 1
60 57 58 2