Entry
Name
Ceruletide (USAN/INN)
Formula
C58H73N13O21S2
Exact mass
1351.4485
Mol weight
1352.41
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
D03442 Ceruletide (USAN/INN)
Target-based classification of drugs [BR:br08310 ]
G Protein-coupled receptors
Rhodopsin family
Cholecystokinin
CCKAR
D03442 Ceruletide (USAN/INN)
BRITE hierarchy
Other DBs
LinkDB
All DBs
KCF data
Show ATOM 94
1 C1y C 17.6954 -19.4210
2 N1x N 16.4196 -18.8530
3 C5x C 15.4852 -19.8908
4 C1x C 16.1834 -21.1001
5 C1x C 17.5494 -20.8097
6 O5x O 14.0747 -19.7422
7 C5a C 18.9047 -18.7228
8 N1b N 20.1141 -19.4210
9 C1c C 21.3235 -18.7228
10 C5a C 22.5328 -19.4210
11 N1b N 23.7422 -18.7228
12 C1c C 24.9515 -19.4210
13 C5a C 26.1608 -18.7228
14 N1b N 27.3702 -19.4210
15 C1c C 28.5795 -18.7228
16 C5a C 29.7889 -19.4210
17 N1b N 30.9982 -18.7228
18 C1c C 32.2075 -19.4210
19 C5a C 33.4170 -18.7228
20 N1b N 34.6263 -19.4210
21 C1b C 35.8356 -18.7228
22 C5a C 37.0450 -19.4210
23 N1b N 38.2543 -18.7228
24 C1c C 39.4636 -19.4210
25 C5a C 40.6730 -18.7228
26 N1b N 41.8824 -19.4210
27 C1c C 43.0917 -18.7228
28 C5a C 44.3011 -19.4210
29 N1b N 45.5104 -18.7228
30 C1c C 46.7198 -19.4210
31 C5a C 47.9291 -18.7228
32 N1b N 49.1384 -19.4210
33 C1c C 50.3479 -18.7228
34 C5a C 51.5572 -19.4210
35 N1a N 52.7665 -18.7228
36 O5a O 18.9047 -17.3266
37 O5a O 22.5328 -20.8173
38 O5a O 26.1608 -17.3265
39 O5a O 29.7889 -20.8173
40 O5a O 33.4170 -17.3264
41 O5a O 37.0450 -20.8174
42 O5a O 40.6730 -17.3264
43 O5a O 44.3011 -20.8174
44 O5a O 47.9291 -17.3264
45 O5a O 51.5572 -20.8174
46 C1b C 24.9515 -20.8174
47 C1b C 21.3235 -17.3264
48 C1b C 28.5795 -17.3264
49 C1b C 50.3479 -17.3266
50 C1b C 43.0917 -17.3265
51 C1b C 46.7198 -20.8172
52 C1b C 39.4636 -20.8173
53 C1b C 22.5349 -16.6269
54 C5a C 22.5349 -15.2319
55 N1a N 23.7279 -14.5430
56 O5a O 21.3092 -14.5241
57 C6a C 26.1649 -21.5179
58 O6a O 27.3593 -20.8282
59 O6a O 26.1649 -22.9119
60 C8y C 29.7949 -16.6246
61 C8x C 30.9904 -17.3150
62 C8x C 32.1998 -16.6169
63 C8y C 32.2000 -15.2204
64 C8x C 31.0044 -14.5301
65 C8x C 29.7950 -15.2282
66 O2a O 33.4180 -14.5171
67 S4a S 33.4179 -13.1372
68 O1d O 33.4179 -11.7407
69 O1d O 32.0089 -13.1372
70 O1d O 34.8017 -13.1371
71 C8y C 40.6851 -21.5226
72 C8y C 40.8299 -22.9025
73 C8y C 42.1871 -23.1912
74 N4x N 42.8810 -21.9896
75 C8x C 41.9527 -20.9585
76 C8x C 39.8954 -23.9401
77 C8x C 40.3267 -25.2682
78 C8x C 41.6839 -25.5569
79 C8x C 42.6184 -24.5193
80 C1b C 44.3152 -16.6201
81 S2a S 44.3150 -15.2318
82 C1a C 45.5112 -14.5410
83 C6a C 47.9452 -21.5249
84 O6a O 49.1457 -20.8318
85 O6a O 47.9450 -22.9120
86 C8y C 51.5752 -16.6177
87 C8x C 52.7768 -17.3114
88 C8x C 53.9861 -16.6131
89 C8x C 53.9860 -15.2166
90 C8x C 52.7845 -14.5230
91 C8x C 51.5752 -15.2212
92 C1c C 32.2073 -20.7900
93 O1a O 30.9893 -21.4930
94 C1a C 33.4142 -21.4870
BOND 98
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