Entry |
|
Name |
Nelatimotide trifluoroacetate (JAN) |
Formula |
C106H153N27O28S4. (C2HF3O2)x
|
Structure |

|
Efficacy |
Antineoplastic |
Type |
Modified peptide |
Target |
|
Pathway |
hsa05202 | Transcriptional misregulation in cancer |
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 172
1 N1b N 9.5200 -22.6100
2 C5a C 10.7100 -21.9100
3 O5a O 10.7100 -20.5100
4 C1c C 8.3300 -21.9100
5 C1c C 11.8300 -15.4700
6 C1b C 14.2100 -11.2000
7 C1c C 13.0200 -11.9000
8 N1b N 13.0200 -13.3000
9 C1b C 15.4700 -11.9000
10 O5a O 10.5700 -13.3000
11 C5a C 11.8300 -13.9300
12 C1a C 17.8500 -11.8300
13 S2a S 16.6600 -11.2000
14 C1c C 14.2100 -5.6000
15 C1b C 15.4700 -4.9000
16 C1c C 15.4700 -3.5000
17 C1a C 14.2100 -2.8000
18 O5a O 11.8300 -7.0000
19 C5a C 13.0200 -7.7000
20 N1b N 14.2100 -7.0000
21 C1c C 13.0200 -9.1000
22 N1b N 11.8300 -9.8000
23 C5a C 11.8300 -11.2000
24 C1a C 16.6600 -2.8000
25 C6a C 13.0200 -4.9000
26 O6a O 13.0200 -3.5000
27 O6a O 11.7600 -5.6000
28 C1b C 14.2100 -9.8000
29 C5a C 15.4700 -9.1000
30 O5a O 15.4700 -7.7000
31 N1a N 16.6600 -9.8000
32 O5a O 10.5700 -11.9000
33 N1b N 10.7100 -16.3100
34 C1b C 13.0200 -16.1700
35 C1b C 13.0200 -17.5700
36 C5a C 14.2800 -18.2700
37 N1a N 15.4700 -17.5700
38 O5a O 14.2800 -19.6700
39 C5a C 10.7100 -17.7100
40 O5a O 11.9000 -18.4100
41 C5a C 8.2600 -16.3100
42 C1b C 8.2600 -17.7100
43 C1c C 9.5200 -18.4100
44 N1a N 7.0700 -15.6100
45 O5a O 9.5200 -15.6100
46 N1b N 9.5200 -19.8100
47 C5a C 8.3300 -20.5100
48 O5a O 7.1400 -19.8100
49 C1b C 7.1400 -22.6100
50 C8y C 5.9500 -21.9100
51 C8y C 4.6900 -22.6100
52 C8x C 5.6700 -20.5100
53 N4x N 4.2700 -20.3700
54 C8y C 3.7100 -21.6300
55 C8x C 2.3100 -21.9800
56 C8x C 4.3400 -23.9400
57 C8x C 2.0300 -23.3800
58 C8x C 3.1500 -24.3600
59 C1c C 11.9000 -22.6100
60 C1c C 11.9000 -24.0100
61 C1a C 13.1600 -24.7100
62 O5a O 14.3500 -24.0100
63 C5a C 14.3500 -22.6100
64 N1b N 13.1600 -21.9100
65 O5a O 15.5400 -24.7100
66 C1c C 17.9200 -24.7100
67 C5a C 16.8000 -24.0100
68 N1b N 16.8000 -22.6100
69 C1c C 15.5400 -21.9100
70 O1a O 10.7100 -24.7100
71 C1b C 15.5400 -20.5100
72 C8y C 16.7300 -19.8100
73 C8x C 17.8500 -20.5100
74 C8x C 19.1100 -19.8100
75 C8y C 19.1100 -18.4100
76 C8x C 17.9200 -17.7100
77 C8x C 16.7300 -18.4100
78 O1a O 20.3000 -17.7100
79 N1a N 19.1100 -24.0100
80 C1b C 17.9200 -26.1100
81 S3a S 19.1100 -26.8100
82 S3a S 19.1100 -28.2100
83 C1b C 20.3700 -28.9100
84 C1c C 21.5600 -28.2100
85 C5a C 22.7500 -28.9100
86 N1b N 24.0100 -28.2100
87 C1c C 25.2000 -28.9100
88 C5a C 26.3900 -28.2100
89 O5a O 26.3900 -26.8100
90 N1b N 27.6500 -28.9100
91 C1c C 28.8400 -28.2100
92 C5a C 30.0300 -28.9100
93 N1b N 31.2900 -28.2100
94 C1c C 32.4800 -28.9100
95 N1a N 21.5600 -26.8100
96 O5a O 22.7500 -30.3100
97 C1b C 25.2000 -30.3100
98 C1b C 26.3900 -31.0100
99 N1a N 27.6500 -33.1100
100 C2c C 28.8400 -32.4100
101 N1b N 28.8400 -31.0100
102 C1b C 27.6500 -30.3100
103 N2a N 30.0300 -33.1100
104 C1b C 28.8400 -26.8100
105 C1b C 30.0300 -26.1100
106 S2a S 30.0300 -24.7100
107 C1a C 28.8400 -24.0100
108 O5a O 30.0300 -30.3100
109 C1b C 32.4800 -30.3100
110 C8y C 33.7400 -31.0100
111 C8x C 33.7400 -32.4100
112 C8x C 34.9300 -33.1100
113 C8x C 36.1200 -32.4100
114 C8x C 36.1200 -31.0100
115 C8x C 34.9300 -30.3100
116 C5a C 33.7400 -28.2100
117 N1y N 33.7400 -26.8100
118 O5a O 34.9300 -28.9100
119 C1y C 34.8600 -25.9700
120 C1x C 34.4400 -24.6400
121 C1x C 32.9700 -24.6400
122 C1x C 32.5500 -25.9700
123 C5a C 36.1900 -26.6700
124 O5a O 36.1900 -28.2100
125 N1b N 37.2400 -25.4800
126 C1c C 36.9600 -24.0800
127 C5a C 38.0100 -23.1700
128 N1b N 37.7300 -21.7700
129 N1a N 36.4000 -21.3500
130 C5a C 35.3500 -22.3300
131 C1b C 35.6300 -23.6600
132 O5a O 34.0200 -21.9100
133 O5a O 39.3400 -23.5200
134 C1c C 38.7100 -20.7900
135 C5a C 38.3600 -19.4600
136 O5a O 39.3400 -18.4100
137 N1y N 37.0300 -19.1100
138 C1a C 40.0400 -21.1400
139 C1y C 36.6100 -17.8500
140 C5a C 37.5200 -16.7300
141 O5a O 38.9200 -17.0800
142 C1x C 35.1400 -17.8500
143 C1x C 34.7200 -19.1800
144 C1x C 35.7700 -19.9500
145 N1b N 37.1700 -15.4000
146 C1c C 38.1500 -14.4200
147 C5a C 39.4800 -14.7700
148 O5a O 39.8300 -16.1000
149 N1b N 40.4600 -13.7900
150 C1c C 40.1100 -12.5300
151 C6a C 41.0900 -11.5500
152 C1a C 39.4100 -9.8000
153 C1c C 38.4300 -10.7800
154 C1b C 38.7800 -12.1800
155 O6a O 40.7400 -10.1500
156 O6a O 42.4200 -11.9000
157 C1b C 37.8000 -13.1600
158 C8y C 36.4700 -12.8100
159 C8x C 36.0500 -11.4800
160 C8x C 34.7200 -11.1300
161 C8y C 33.7400 -12.1100
162 C8x C 34.0900 -13.3700
163 C8x C 35.4200 -13.7200
164 O1a O 32.4100 -11.7600
165 C1a C 37.1000 -10.4300
166 C1d C 11.2000 -31.9900
167 C6a C 12.6000 -31.9900
168 O6a O 13.3000 -33.1800
169 O6a O 13.2300 -30.7300
170 X F 11.2000 -30.5900
171 X F 9.8000 -31.9900
172 X F 11.2000 -33.3900
BOND 177
1 1 2 1
2 2 3 2
3 1 4 1
4 6 7 1
5 7 8 1
6 6 9 1
7 10 11 2
8 8 11 1
9 12 13 1
10 9 13 1
11 14 15 1
12 15 16 1
13 16 17 1
14 18 19 2
15 19 20 1
16 20 14 1
17 19 21 1
18 21 22 1
19 22 23 1
20 16 24 1
21 14 25 1 #Down
22 25 26 2
23 25 27 1
24 28 29 1
25 29 30 2
26 29 31 1
27 21 28 1 #Down
28 23 32 2
29 7 23 1 #Down
30 5 11 1 #Down
31 5 33 1
32 5 34 1
33 34 35 1
34 35 36 1
35 36 37 1
36 36 38 2
37 33 39 1
38 39 40 2
39 41 42 1
40 42 43 1
41 39 43 1
42 41 44 1
43 41 45 2
44 43 46 1 #Up
45 46 47 1
46 47 48 2
47 4 47 1 #Up
48 4 49 1
49 49 50 1
50 50 51 1
51 50 52 2
52 52 53 1
53 53 54 1
54 51 54 1
55 54 55 2
56 51 56 2
57 55 57 1
58 56 58 1
59 57 58 2
60 2 59 1
61 59 60 1
62 60 61 1
63 62 63 2
64 63 64 1
65 59 64 1
66 66 67 1
67 65 67 2
68 67 68 1
69 68 69 1
70 63 69 1
71 60 70 1 #Up
72 69 71 1 #Down
73 71 72 1
74 72 73 2
75 73 74 1
76 74 75 2
77 75 76 1
78 76 77 2
79 72 77 1
80 75 78 1
81 66 79 1 #Up
82 66 80 1
83 80 81 1
84 81 82 1
85 82 83 1
86 83 84 1
87 84 85 1
88 85 86 1
89 86 87 1
90 87 88 1
91 88 89 2
92 88 90 1
93 90 91 1
94 91 92 1
95 92 93 1
96 93 94 1
97 84 95 1 #Down
98 85 96 2
99 97 98 1
100 99 100 1
101 100 101 1
102 101 102 1
103 98 102 1
104 87 97 1 #Down
105 100 103 2
106 104 105 1
107 105 106 1
108 106 107 1
109 91 104 1 #Up
110 92 108 2
111 109 110 1
112 110 111 2
113 111 112 1
114 112 113 2
115 113 114 1
116 114 115 2
117 110 115 1
118 94 109 1 #Down
119 94 116 1
120 116 117 1
121 116 118 2
122 117 119 1
123 119 120 1
124 120 121 1
125 121 122 1
126 117 122 1
127 123 124 2
128 123 125 1
129 125 126 1
130 126 127 1
131 127 128 1
132 119 123 1 #Up
133 129 130 1
134 130 131 1
135 126 131 1 #Up
136 130 132 2
137 127 133 2
138 128 134 1
139 134 135 1
140 135 136 2
141 135 137 1
142 134 138 1 #Down
143 137 139 1
144 139 140 1 #Up
145 140 141 2
146 139 142 1
147 142 143 1
148 143 144 1
149 144 137 1
150 140 145 1
151 146 147 1 #Up
152 147 148 2
153 147 149 1
154 149 150 1
155 150 151 1
156 152 153 1
157 153 154 1
158 150 154 1 #Up
159 151 155 1
160 151 156 2
161 145 146 1
162 146 157 1
163 157 158 1
164 158 159 2
165 159 160 1
166 160 161 2
167 161 162 1
168 162 163 2
169 158 163 1
170 161 164 1
171 153 165 1
172 166 167 1
173 167 168 1
174 167 169 2
175 166 170 1
176 166 171 1
177 166 172 1
BRACKET 1 8.8200 -34.5800 8.8200 -29.5400
1 15.3300 -29.5400 15.3300 -34.5800
1 x
ORIGINAL 1 167 168 169 170 171 172 173
REPEAT 1
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