Entry
Name
Ceruletide diethylamine (USAN); Tymtran (TN)
Formula
C58H73N13O21S2. (C4H11N)x
Structure
Mol file KCF file DB search
Simcomp
Neighbor
Remark
Efficacy
Stimulant (gastric secretory)
Target
Pathway
hsa04080 Neuroactive ligand-receptor interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303 ]
V VARIOUS
V04 DIAGNOSTIC AGENTS
V04C OTHER DIAGNOSTIC AGENTS
V04CC Tests for bile duct patency
V04CC04 Ceruletide
D03443 Ceruletide diethylamine (USAN)
Target-based classification of drugs [BR:br08310 ]
G Protein-coupled receptors
Rhodopsin family
Cholecystokinin
CCKAR
D03443 Ceruletide diethylamine (USAN)
BRITE hierarchy
Other DBs
KCF data
Show ATOM 99
1 C1y C 5.4079 -16.7502
2 N1x N 4.1282 -16.1805
3 C5x C 3.1909 -17.2215
4 C1x C 3.8912 -18.4344
5 C1x C 5.2614 -18.1432
6 O5x O 1.7761 -17.0724
7 C5a C 6.6208 -16.0499
8 N1b N 7.8339 -16.7502
9 C1c C 9.0469 -16.0499
10 C5a C 10.2600 -16.7502
11 N1b N 11.4731 -16.0499
12 C1c C 12.6860 -16.7502
13 C5a C 13.8990 -16.0499
14 N1b N 15.1121 -16.7502
15 C1c C 16.3251 -16.0499
16 C5a C 17.5382 -16.7502
17 N1b N 18.7512 -16.0499
18 C1c C 19.9642 -16.7502
19 C5a C 21.1774 -16.0499
20 N1b N 22.3904 -16.7502
21 C1b C 23.6034 -16.0499
22 C5a C 24.8165 -16.7502
23 N1b N 26.0295 -16.0499
24 C1c C 27.2424 -16.7502
25 C5a C 28.4556 -16.0499
26 N1b N 29.6687 -16.7502
27 C1c C 30.8817 -16.0499
28 C5a C 32.0948 -16.7502
29 N1b N 33.3078 -16.0499
30 C1c C 34.5209 -16.7502
31 C5a C 35.7338 -16.0499
32 N1b N 36.9468 -16.7502
33 C1c C 38.1600 -16.0499
34 C5a C 39.3730 -16.7502
35 N1a N 40.5860 -16.0499
36 O5a O 6.6208 -14.6494
37 O5a O 10.2600 -18.1508
38 O5a O 13.8990 -14.6493
39 O5a O 17.5382 -18.1508
40 O5a O 21.1774 -14.6492
41 O5a O 24.8165 -18.1509
42 O5a O 28.4556 -14.6492
43 O5a O 32.0948 -18.1509
44 O5a O 35.7338 -14.6492
45 O5a O 39.3730 -18.1509
46 C1b C 12.6860 -18.1509
47 C1b C 9.0469 -14.6492
48 C1b C 16.3251 -14.6492
49 C1b C 38.1600 -14.6494
50 C1b C 30.8817 -14.6493
51 C1b C 34.5209 -18.1507
52 C1b C 27.2424 -18.1508
53 C1b C 10.2621 -13.9476
54 C5a C 10.2621 -12.5483
55 N1a N 11.4588 -11.8573
56 O5a O 9.0326 -11.8384
57 C6a C 13.9031 -18.8535
58 O6a O 15.1012 -18.1617
59 O6a O 13.9031 -20.2518
60 C8y C 17.5442 -13.9453
61 C8x C 18.7434 -14.6378
62 C8x C 19.9565 -13.9376
63 C8y C 19.9567 -12.5368
64 C8x C 18.7574 -11.8444
65 C8x C 17.5443 -12.5446
66 O2a O 21.1784 -11.8313
67 S4a S 21.1783 -10.4472
68 O1d O 21.1783 -9.0465
69 O1d O 19.7650 -10.4472
70 O1d O 22.5663 -10.4471
71 C8y C 28.4678 -18.8582
72 C8y C 28.6130 -20.2424
73 C8y C 29.9744 -20.5319
74 N4x N 30.6704 -19.3267
75 C8x C 29.7392 -18.2924
76 C8x C 27.6756 -21.2831
77 C8x C 28.1083 -22.6153
78 C8x C 29.4696 -22.9049
79 C8x C 30.4070 -21.8641
80 C1b C 32.1090 -13.9408
81 S2a S 32.1088 -12.5482
82 C1a C 33.3086 -11.8553
83 C6a C 35.7500 -18.8605
84 O6a O 36.9541 -18.1653
85 O6a O 35.7498 -20.2519
86 C8y C 39.3910 -13.9384
87 C8x C 40.5963 -14.6342
88 C8x C 41.8093 -13.9337
89 C8x C 41.8092 -12.5330
90 C8x C 40.6040 -11.8373
91 C8x C 39.3910 -12.5376
92 C1c C 19.9640 -18.1235
93 O1a O 18.7424 -18.8285
94 C1a C 21.1746 -18.8226
95 C1a C 29.6800 -10.0100
96 C1b C 30.9400 -9.3100
97 N1b N 32.1300 -10.0100
98 C1b C 33.3200 -9.3100
99 C1a C 34.5800 -10.0100
BOND 102
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 3 6 2
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 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 1
21 21 22 1
22 22 23 1
23 23 24 1
24 24 25 1
25 25 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 34 1
34 34 35 1
35 7 36 2
36 10 37 2
37 13 38 2
38 16 39 2
39 19 40 2
40 22 41 2
41 25 42 2
42 28 43 2
43 31 44 2
44 34 45 2
45 12 46 1 #Down
46 9 47 1 #Up
47 15 48 1 #Up
48 33 49 1 #Up
49 27 50 1 #Up
50 30 51 1 #Down
51 24 52 1 #Down
52 47 53 1
53 53 54 1
54 54 55 1
55 54 56 2
56 46 57 1
57 57 58 1
58 57 59 2
59 48 60 1
60 60 61 2
61 61 62 1
62 62 63 2
63 63 64 1
64 64 65 2
65 60 65 1
66 63 66 1
67 66 67 1
68 67 68 2
69 67 69 2
70 67 70 1
71 52 71 1
72 71 72 1
73 72 73 1
74 73 74 1
75 74 75 1
76 71 75 2
77 72 76 2
78 76 77 1
79 77 78 2
80 78 79 1
81 73 79 2
82 50 80 1
83 80 81 1
84 81 82 1
85 51 83 1
86 83 84 1
87 83 85 2
88 49 86 1
89 86 87 2
90 87 88 1
91 88 89 2
92 89 90 1
93 90 91 2
94 86 91 1
95 1 7 1 #Down
96 18 92 1
97 92 93 1 #Up
98 92 94 1
99 95 96 1
100 96 97 1
101 97 98 1
102 98 99 1
BRACKET 1 27.7900 -11.1300 27.7900 -8.9600
1 36.2600 -8.9600 36.2600 -11.1300
1 x
ORIGINAL 1 96 97 98 99 100
REPEAT 1