Showing NP-Card for Nunapeptin (NP0013911)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:12:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013911 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nunapeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nunapeptin is found in Pseudomonas and Pseudomonas fluorescens. Nunapeptin was first documented in 2015 (PMID: 25784695). Based on a literature review very few articles have been published on Nunapeptin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013911 (Nunapeptin)
Mrv1652307042106593D
314315 0 0 0 0 999 V2000
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M END
3D MOL for NP0013911 (Nunapeptin)
RDKit 3D
314315 0 0 0 0 0 0 0 0999 V2000
-8.9789 0.9107 -6.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9031 3.4119 8.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 4.5693 7.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 5.4731 7.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 4.5187 4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 5.9563 5.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 4.8083 5.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 3.4042 4.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 2.7689 4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6897 0.3471 5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3845 1.0351 3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 1.9369 5.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3850 1.8083 7.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4275 -2.0092 8.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 -1.0240 8.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 -1.6476 10.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 -0.2360 10.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 0.5772 9.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9679 1.0163 9.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 2.3670 11.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 0.9705 12.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 1.3943 10.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.1259 11.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 1.8731 12.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 2.2231 13.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 3.7055 11.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 4.3897 12.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 3.1235 10.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 3.6800 11.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 5.5355 9.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 5.9315 11.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 5.7692 10.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7368 7.2289 8.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 7.6557 9.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 2.9703 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 0.4002 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 0.8085 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8497 1.9000 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 2.3603 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 3.5293 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 1.8506 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3291 0.9925 -9.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0009 3.7755 -7.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4833 -5.3448 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
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149314 1 0
M END
3D SDF for NP0013911 (Nunapeptin)
Mrv1652307042106593D
314315 0 0 0 0 999 V2000
-8.9789 0.9107 -6.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3275 -0.1576 -6.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 -0.2974 -7.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 0.6488 -8.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 1.9139 -8.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 0.3033 -9.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8763 0.7481 -8.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 2.0668 -8.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 3.0677 -8.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 2.3656 -7.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9132 3.4100 -6.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 3.0431 -5.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 1.8333 -5.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 3.9396 -4.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6914 5.3233 -4.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9698 5.8289 -5.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 3.2459 -3.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 3.7361 -2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 5.0115 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.0422 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 1.7951 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 1.2420 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 3.6104 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 4.1869 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 4.5335 2.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 4.5311 1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0434 5.2088 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 3.5545 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 2.6446 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 2.8637 -0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 1.4636 1.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9100 0.5929 2.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -0.0401 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 0.7157 3.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -1.4826 2.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1516 -1.9056 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -1.9594 4.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -3.1545 4.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
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37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
31 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
10 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
6 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
2 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
106109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
121125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
128131 1 0 0 0 0
131132 2 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
135137 1 0 0 0 0
137138 1 0 0 0 0
134139 1 0 0 0 0
139140 2 0 0 0 0
139141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
102144 1 0 0 0 0
144145 1 0 0 0 0
144146 1 0 0 0 0
93147 1 0 0 0 0
147148 1 0 0 0 0
147149 1 0 0 0 0
54 50 1 0 0 0 0
142112 1 0 0 0 0
1150 1 0 0 0 0
1151 1 0 0 0 0
3152 1 0 0 0 0
6153 1 6 0 0 0
7154 1 0 0 0 0
10155 1 1 0 0 0
11156 1 0 0 0 0
14157 1 1 0 0 0
15158 1 0 0 0 0
15159 1 0 0 0 0
16160 1 0 0 0 0
17161 1 0 0 0 0
21162 1 0 0 0 0
22163 1 0 0 0 0
22164 1 0 0 0 0
22165 1 0 0 0 0
23166 1 0 0 0 0
26167 1 1 0 0 0
27168 1 0 0 0 0
27169 1 0 0 0 0
27170 1 0 0 0 0
28171 1 0 0 0 0
31172 1 6 0 0 0
32173 1 0 0 0 0
35174 1 6 0 0 0
36175 1 0 0 0 0
36176 1 0 0 0 0
36177 1 0 0 0 0
37178 1 0 0 0 0
40179 1 6 0 0 0
41180 1 0 0 0 0
41181 1 0 0 0 0
41182 1 0 0 0 0
42183 1 0 0 0 0
45184 1 6 0 0 0
46185 1 0 0 0 0
46186 1 0 0 0 0
46187 1 0 0 0 0
47188 1 0 0 0 0
50189 1 1 0 0 0
51190 1 0 0 0 0
51191 1 0 0 0 0
52192 1 0 0 0 0
52193 1 0 0 0 0
53194 1 0 0 0 0
53195 1 0 0 0 0
58196 1 0 0 0 0
59197 1 0 0 0 0
59198 1 0 0 0 0
59199 1 0 0 0 0
60200 1 0 0 0 0
63201 1 0 0 0 0
63202 1 0 0 0 0
64203 1 1 0 0 0
65204 1 0 0 0 0
66205 1 0 0 0 0
66206 1 0 0 0 0
67207 1 0 0 0 0
67208 1 0 0 0 0
68209 1 0 0 0 0
68210 1 0 0 0 0
69211 1 0 0 0 0
69212 1 0 0 0 0
70213 1 0 0 0 0
70214 1 0 0 0 0
71215 1 0 0 0 0
71216 1 0 0 0 0
72217 1 0 0 0 0
72218 1 0 0 0 0
73219 1 0 0 0 0
73220 1 0 0 0 0
74221 1 0 0 0 0
74222 1 0 0 0 0
74223 1 0 0 0 0
75224 1 1 0 0 0
76225 1 0 0 0 0
76226 1 0 0 0 0
76227 1 0 0 0 0
77228 1 0 0 0 0
77229 1 0 0 0 0
77230 1 0 0 0 0
78231 1 6 0 0 0
79232 1 0 0 0 0
79233 1 0 0 0 0
79234 1 0 0 0 0
80235 1 0 0 0 0
80236 1 0 0 0 0
80237 1 0 0 0 0
81238 1 1 0 0 0
82239 1 0 0 0 0
82240 1 0 0 0 0
82241 1 0 0 0 0
83242 1 0 0 0 0
83243 1 0 0 0 0
84244 1 0 0 0 0
84245 1 0 0 0 0
84246 1 0 0 0 0
87247 1 0 0 0 0
88248 1 1 0 0 0
89249 1 0 0 0 0
89250 1 0 0 0 0
89251 1 0 0 0 0
92252 1 0 0 0 0
93253 1 6 0 0 0
96254 1 0 0 0 0
97255 1 6 0 0 0
98256 1 0 0 0 0
98257 1 0 0 0 0
98258 1 0 0 0 0
101259 1 0 0 0 0
102260 1 6 0 0 0
105261 1 0 0 0 0
107262 1 0 0 0 0
108263 1 0 0 0 0
108264 1 0 0 0 0
108265 1 0 0 0 0
111266 1 0 0 0 0
112267 1 1 0 0 0
115268 1 0 0 0 0
116269 1 6 0 0 0
117270 1 0 0 0 0
117271 1 0 0 0 0
117272 1 0 0 0 0
120273 1 0 0 0 0
121274 1 1 0 0 0
122275 1 0 0 0 0
122276 1 0 0 0 0
123277 1 0 0 0 0
123278 1 0 0 0 0
124279 1 0 0 0 0
124280 1 0 0 0 0
127281 1 0 0 0 0
128282 1 1 0 0 0
129283 1 0 0 0 0
129284 1 0 0 0 0
130285 1 0 0 0 0
133286 1 0 0 0 0
134287 1 1 0 0 0
135288 1 6 0 0 0
136289 1 0 0 0 0
136290 1 0 0 0 0
136291 1 0 0 0 0
137292 1 0 0 0 0
137293 1 0 0 0 0
138294 1 0 0 0 0
138295 1 0 0 0 0
138296 1 0 0 0 0
142297 1 1 0 0 0
143298 1 0 0 0 0
143299 1 0 0 0 0
143300 1 0 0 0 0
144301 1 6 0 0 0
145302 1 0 0 0 0
145303 1 0 0 0 0
145304 1 0 0 0 0
146305 1 0 0 0 0
146306 1 0 0 0 0
146307 1 0 0 0 0
147308 1 1 0 0 0
148309 1 0 0 0 0
148310 1 0 0 0 0
148311 1 0 0 0 0
149312 1 0 0 0 0
149313 1 0 0 0 0
149314 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013911
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C99H165N23O27/c1-26-32-33-34-35-36-37-39-62(125)44-70(126)109-65(31-6)98(147)122-43-38-40-69(122)91(140)104-54(18)79(128)101-53(17)78(127)102-58(22)83(132)115-71(47(7)8)92(141)105-56(20)81(130)110-63(29-4)86(135)113-67(45-123)89(138)118-74(50(13)14)95(144)119-75(51(15)27-2)96(145)107-55(19)80(129)103-59(23)84(133)116-72(48(9)10)93(142)106-60(24)85(134)117-73(49(11)12)94(143)111-64(30-5)87(136)121-77-61(25)149-99(148)76(52(16)28-3)120-90(139)68(46-124)114-88(137)66(41-42-100)112-82(131)57(21)108-97(77)146/h29-31,47-54,56-62,66-69,71-77,123-125H,19,26-28,32-46,100H2,1-18,20-25H3,(H,101,128)(H,102,127)(H,103,129)(H,104,140)(H,105,141)(H,106,142)(H,107,145)(H,108,146)(H,109,126)(H,110,130)(H,111,143)(H,112,131)(H,113,135)(H,114,137)(H,115,132)(H,116,133)(H,117,134)(H,118,138)(H,119,144)(H,120,139)(H,121,136)/b63-29-,64-30-,65-31-/t51-,52-,53+,54+,56-,57-,58-,59-,60+,61-,62-,66+,67+,68-,69-,71+,72-,73-,74+,75-,76-,77+/m0/s1
> <INCHI_KEY>
NVSQQGJQHRAZND-VOUVGNCQSA-N
> <FORMULA>
C99H165N23O27
> <MOLECULAR_WEIGHT>
2109.543
> <EXACT_MASS>
2108.224527145
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
314
> <JCHEM_AVERAGE_POLARIZABILITY>
222.2542190199802
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-N-[(2Z)-1-[(2S)-2-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1Z)-1-{[(1R)-1-{[(1R)-1-({1-[(1-{[(1S)-1-({1-[(1-{[(1S)-1-{[(1Z)-1-{[(3S,6S,12S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}eth-1-en-1-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanamide
> <JCHEM_LOGP>
-4.535612783408568
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.898443840302065
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.390896755411328
> <JCHEM_PKA_STRONGEST_BASIC>
9.454426887131103
> <JCHEM_POLAR_SURFACE_AREA>
744.42
> <JCHEM_REFRACTIVITY>
543.9234000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-[(2Z)-1-[(2S)-2-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1Z)-1-{[(1R)-1-{[(1R)-1-({1-[(1-{[(1S)-1-({1-[(1-{[(1S)-1-{[(1Z)-1-{[(3S,6S,12S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}eth-1-en-1-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013911 (Nunapeptin)
RDKit 3D
314315 0 0 0 0 0 0 0 0999 V2000
-8.9789 0.9107 -6.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3275 -0.1576 -6.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 -0.2974 -7.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 0.6488 -8.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 1.9139 -8.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 0.3033 -9.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8763 0.7481 -8.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 2.0668 -8.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 3.0677 -8.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 2.3656 -7.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9132 3.4100 -6.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 3.0431 -5.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 1.8333 -5.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 3.9396 -4.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6914 5.3233 -4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 5.8289 -5.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 3.2459 -3.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 3.7361 -2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 5.0115 -1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.0422 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 1.7951 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 1.2420 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 3.6104 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 4.1869 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 4.5335 2.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 4.5311 1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0434 5.2088 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 3.5545 2.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 2.6446 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 2.8637 -0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 1.4636 1.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9100 0.5929 2.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -0.0401 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 0.7157 3.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -1.4826 2.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1516 -1.9056 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -1.9594 4.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -3.1545 4.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -3.8132 4.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -3.4139 6.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6213 -4.4080 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -2.0840 6.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 -1.3780 6.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -1.9224 6.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -0.0051 7.4208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1425 0.1513 8.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 0.8241 7.6661 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 2.1865 7.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 2.4668 6.7635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 3.3435 7.4238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0103 4.6605 7.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 4.8800 5.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 4.0202 5.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 3.4251 6.6590 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 2.7504 7.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 2.7926 8.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0664 2.0341 6.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 2.0853 5.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5787 1.2801 4.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3450 0.9294 7.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 0.0645 8.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9584 0.0206 8.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -1.0830 8.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 -0.9382 10.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5810 -1.0411 11.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 0.4789 10.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 1.2988 11.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 1.1314 11.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 2.1971 12.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 3.5773 11.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 3.8590 10.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 5.2558 10.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 5.5454 9.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 6.8378 8.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 2.0160 1.7716 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9902 1.1606 2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 2.5028 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 2.4819 -8.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7581 1.2076 -9.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 3.1093 -8.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 -0.5644 -10.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8136 -0.1093 -11.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -1.3781 -10.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -2.2995 -9.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4732 -1.2273 -5.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0002 -2.2961 -5.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1788 -0.7044 -4.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3167 -1.1519 -3.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4850 -0.0376 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0362 -2.4189 -2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9816 -2.5852 -3.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1943 -2.6726 -1.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.5286 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8571 -4.4447 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4189 -5.0367 -2.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5204 -4.4191 -1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5111 -5.0112 -2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8350 -6.2188 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -4.0182 -2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5805 -4.4961 -4.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -2.6148 -2.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013911 (Nunapeptin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.979 0.911 -6.512 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.328 -0.158 -6.809 0.00 0.00 C+0 HETATM 3 N UNK 0 -7.160 -0.297 -7.616 0.00 0.00 N+0 HETATM 4 C UNK 0 -6.355 0.649 -8.252 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.600 1.914 -8.139 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.146 0.303 -9.039 0.00 0.00 C+0 HETATM 7 N UNK 0 -3.876 0.748 -8.544 0.00 0.00 N+0 HETATM 8 C UNK 0 -3.399 2.067 -8.366 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.181 3.068 -8.632 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.067 2.366 -7.866 0.00 0.00 C+0 HETATM 11 N UNK 0 -1.913 3.410 -6.904 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.353 3.043 -5.641 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.956 1.833 -5.454 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.183 3.940 -4.520 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.691 5.323 -4.747 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.970 5.829 -5.867 0.00 0.00 O+0 HETATM 17 N UNK 0 -1.806 3.246 -3.352 0.00 0.00 N+0 HETATM 18 C UNK 0 -2.215 3.736 -2.185 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.095 5.011 -2.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.841 3.042 -1.049 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.242 1.795 -1.013 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.861 1.242 0.220 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.363 3.610 0.131 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.007 4.187 1.323 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.712 4.534 2.334 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.547 4.531 1.482 0.00 0.00 C+0 HETATM 27 C UNK 0 0.043 5.209 0.284 0.00 0.00 C+0 HETATM 28 N UNK 0 0.277 3.555 2.049 0.00 0.00 N+0 HETATM 29 C UNK 0 0.789 2.645 0.960 0.00 0.00 C+0 HETATM 30 O UNK 0 0.499 2.864 -0.163 0.00 0.00 O+0 HETATM 31 C UNK 0 1.664 1.464 1.401 0.00 0.00 C+0 HETATM 32 N UNK 0 0.910 0.593 2.010 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.092 -0.040 2.719 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.975 0.716 3.295 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.231 -1.483 2.851 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.152 -1.906 1.717 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.687 -1.959 4.101 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.059 -3.155 4.621 0.00 0.00 C+0 HETATM 39 O UNK 0 0.734 -3.813 4.049 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.480 -3.414 6.074 0.00 0.00 C+0 HETATM 41 C UNK 0 0.621 -4.408 6.512 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.267 -2.084 6.650 0.00 0.00 N+0 HETATM 43 C UNK 0 0.872 -1.378 6.986 0.00 0.00 C+0 HETATM 44 O UNK 0 2.007 -1.922 6.880 0.00 0.00 O+0 HETATM 45 C UNK 0 0.721 -0.005 7.421 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.143 0.151 8.695 0.00 0.00 C+0 HETATM 47 N UNK 0 1.893 0.824 7.666 0.00 0.00 N+0 HETATM 48 C UNK 0 1.801 2.187 7.268 0.00 0.00 C+0 HETATM 49 O UNK 0 0.592 2.467 6.763 0.00 0.00 O+0 HETATM 50 C UNK 0 2.613 3.344 7.424 0.00 0.00 C+0 HETATM 51 C UNK 0 2.010 4.660 7.084 0.00 0.00 C+0 HETATM 52 C UNK 0 2.379 4.880 5.641 0.00 0.00 C+0 HETATM 53 C UNK 0 3.631 4.020 5.423 0.00 0.00 C+0 HETATM 54 N UNK 0 3.899 3.425 6.659 0.00 0.00 N+0 HETATM 55 C UNK 0 4.957 2.750 7.260 0.00 0.00 C+0 HETATM 56 O UNK 0 4.931 2.793 8.560 0.00 0.00 O+0 HETATM 57 C UNK 0 6.066 2.034 6.642 0.00 0.00 C+0 HETATM 58 C UNK 0 6.418 2.085 5.431 0.00 0.00 C+0 HETATM 59 C UNK 0 7.579 1.280 4.912 0.00 0.00 C+0 HETATM 60 N UNK 0 6.345 0.929 7.563 0.00 0.00 N+0 HETATM 61 C UNK 0 6.855 0.065 8.438 0.00 0.00 C+0 HETATM 62 O UNK 0 7.958 0.021 8.976 0.00 0.00 O+0 HETATM 63 C UNK 0 5.892 -1.083 8.821 0.00 0.00 C+0 HETATM 64 C UNK 0 5.396 -0.938 10.289 0.00 0.00 C+0 HETATM 65 O UNK 0 6.581 -1.041 11.096 0.00 0.00 O+0 HETATM 66 C UNK 0 4.954 0.479 10.309 0.00 0.00 C+0 HETATM 67 C UNK 0 4.267 1.299 11.244 0.00 0.00 C+0 HETATM 68 C UNK 0 2.770 1.131 11.463 0.00 0.00 C+0 HETATM 69 C UNK 0 2.206 2.197 12.381 0.00 0.00 C+0 HETATM 70 C UNK 0 2.095 3.577 11.838 0.00 0.00 C+0 HETATM 71 C UNK 0 0.923 3.859 10.925 0.00 0.00 C+0 HETATM 72 C UNK 0 0.906 5.256 10.375 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.329 5.545 9.559 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.302 6.838 8.803 0.00 0.00 C+0 HETATM 75 C UNK 0 2.946 2.016 1.772 0.00 0.00 C+0 HETATM 76 C UNK 0 3.990 1.161 2.382 0.00 0.00 C+0 HETATM 77 C UNK 0 3.630 2.503 0.425 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.988 2.482 -8.933 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.758 1.208 -9.664 0.00 0.00 C+0 HETATM 80 C UNK 0 0.239 3.109 -8.379 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.157 -0.564 -10.214 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.814 -0.109 -11.468 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.892 -1.378 -10.387 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.815 -2.300 -9.164 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.473 -1.227 -5.689 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.000 -2.296 -5.833 0.00 0.00 O+0 HETATM 87 N UNK 0 -9.179 -0.704 -4.539 0.00 0.00 N+0 HETATM 88 C UNK 0 -9.317 -1.152 -3.315 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.485 -0.038 -2.297 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.036 -2.419 -2.640 0.00 0.00 C+0 HETATM 91 O UNK 0 -10.982 -2.585 -3.345 0.00 0.00 O+0 HETATM 92 N UNK 0 -9.194 -2.673 -1.624 0.00 0.00 N+0 HETATM 93 C UNK 0 -8.784 -3.529 -0.606 0.00 0.00 C+0 HETATM 94 C UNK 0 -7.857 -4.445 -1.510 0.00 0.00 C+0 HETATM 95 O UNK 0 -8.419 -5.037 -2.431 0.00 0.00 O+0 HETATM 96 N UNK 0 -6.520 -4.419 -1.232 0.00 0.00 N+0 HETATM 97 C UNK 0 -5.511 -5.011 -2.065 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.835 -6.219 -1.743 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.972 -4.018 -2.980 0.00 0.00 C+0 HETATM 100 O UNK 0 -4.580 -4.496 -4.178 0.00 0.00 O+0 HETATM 101 N UNK 0 -4.751 -2.615 -2.800 0.00 0.00 N+0 HETATM 102 C UNK 0 -4.148 -1.882 -3.868 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.696 -1.724 -3.837 0.00 0.00 C+0 HETATM 104 O UNK 0 -2.033 -0.697 -4.002 0.00 0.00 O+0 HETATM 105 N UNK 0 -1.926 -2.897 -3.489 0.00 0.00 N+0 HETATM 106 C UNK 0 -0.599 -3.114 -3.439 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.022 -4.158 -2.813 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.921 -5.137 -2.117 0.00 0.00 C+0 HETATM 109 C UNK 0 0.424 -2.457 -4.434 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.089 -1.706 -5.185 0.00 0.00 O+0 HETATM 111 N UNK 0 1.720 -2.880 -4.274 0.00 0.00 N+0 HETATM 112 C UNK 0 3.049 -3.192 -4.325 0.00 0.00 C+0 HETATM 113 C UNK 0 3.317 -4.375 -5.237 0.00 0.00 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0.00 0.00 H+0 HETATM 152 H UNK 0 -6.821 -1.309 -7.745 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.269 1.397 -9.786 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.179 -0.018 -8.236 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.738 1.387 -7.317 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.208 4.380 -7.059 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.104 4.097 -4.226 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.367 5.961 -3.918 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.760 5.332 -4.956 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.028 5.948 -5.543 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.823 2.165 -3.570 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.034 1.143 -1.865 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.728 1.889 1.098 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.006 1.205 0.033 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.528 0.227 0.377 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.680 3.681 0.494 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.581 5.368 2.272 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.178 6.298 0.400 0.00 0.00 H+0 HETATM 169 H UNK 0 1.148 5.085 0.284 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.375 4.856 -0.650 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0.501 0.00 0.00 H+0 HETATM 229 H UNK 0 3.367 3.529 0.219 0.00 0.00 H+0 HETATM 230 H UNK 0 3.224 1.851 -0.385 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.379 3.224 -9.719 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.148 0.342 -9.078 0.00 0.00 H+0 HETATM 233 H UNK 0 0.329 0.993 -9.854 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.294 1.194 -10.652 0.00 0.00 H+0 HETATM 235 H UNK 0 0.001 3.776 -7.490 0.00 0.00 H+0 HETATM 236 H UNK 0 0.722 3.810 -9.100 0.00 0.00 H+0 HETATM 237 H UNK 0 0.984 2.396 -8.034 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.916 -1.473 -9.919 0.00 0.00 H+0 HETATM 239 H UNK 0 -6.619 0.599 -11.243 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.076 0.360 -12.180 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.295 -0.962 -12.036 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.948 -1.973 -11.285 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.993 -0.704 -10.395 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.188 -3.301 -9.493 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.567 -1.978 -8.390 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.842 -2.364 -8.708 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.634 0.294 -4.752 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.193 -1.626 -3.065 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.769 -0.055 -1.475 0.00 0.00 H+0 HETATM 250 H UNK 0 -10.542 -0.014 -1.996 0.00 0.00 H+0 HETATM 251 H UNK 0 -9.253 0.949 -2.832 0.00 0.00 H+0 HETATM 252 H UNK 0 -8.476 -1.745 -1.514 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.619 -2.784 -0.421 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.162 -3.936 -0.342 0.00 0.00 H+0 HETATM 255 H UNK 0 -6.327 -5.515 -2.938 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.044 -6.163 -1.004 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.588 -7.040 -1.444 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.400 -6.664 -2.699 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.136 -2.211 -1.939 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.335 -2.569 -4.815 0.00 0.00 H+0 HETATM 261 H UNK 0 -2.579 -3.695 -3.057 0.00 0.00 H+0 HETATM 262 H UNK 0 1.014 -4.362 -2.697 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.704 -4.795 -1.554 0.00 0.00 H+0 HETATM 264 H UNK 0 -0.322 -6.036 -1.789 0.00 0.00 H+0 HETATM 265 H UNK 0 -1.409 -5.629 -3.085 0.00 0.00 H+0 HETATM 266 H UNK 0 1.585 -3.020 -2.960 0.00 0.00 H+0 HETATM 267 H UNK 0 3.258 -3.697 -3.267 0.00 0.00 H+0 HETATM 268 H UNK 0 2.301 -6.265 -5.245 0.00 0.00 H+0 HETATM 269 H UNK 0 4.148 -7.481 -4.324 0.00 0.00 H+0 HETATM 270 H UNK 0 6.082 -6.572 -3.780 0.00 0.00 H+0 HETATM 271 H UNK 0 5.350 -5.128 -4.477 0.00 0.00 H+0 HETATM 272 H UNK 0 5.383 -5.300 -2.730 0.00 0.00 H+0 HETATM 273 H UNK 0 3.614 -7.970 -0.809 0.00 0.00 H+0 HETATM 274 H UNK 0 3.824 -6.308 0.715 0.00 0.00 H+0 HETATM 275 H UNK 0 4.052 -3.792 -0.410 0.00 0.00 H+0 HETATM 276 H UNK 0 3.118 -4.718 -1.616 0.00 0.00 H+0 HETATM 277 H UNK 0 1.392 -5.304 -0.391 0.00 0.00 H+0 HETATM 278 H UNK 0 2.085 -4.853 1.230 0.00 0.00 H+0 HETATM 279 H UNK 0 1.630 -2.784 0.824 0.00 0.00 H+0 HETATM 280 H UNK 0 2.273 -2.715 -0.697 0.00 0.00 H+0 HETATM 281 H UNK 0 7.200 -4.497 -0.235 0.00 0.00 H+0 HETATM 282 H UNK 0 4.850 -3.720 1.531 0.00 0.00 H+0 HETATM 283 H UNK 0 6.141 -5.395 2.680 0.00 0.00 H+0 HETATM 284 H UNK 0 7.601 -4.302 2.424 0.00 0.00 H+0 HETATM 285 H UNK 0 5.881 -4.018 4.460 0.00 0.00 H+0 HETATM 286 H UNK 0 7.821 -1.727 -0.467 0.00 0.00 H+0 HETATM 287 H UNK 0 4.854 -1.158 -0.862 0.00 0.00 H+0 HETATM 288 H UNK 0 5.390 0.506 -2.268 0.00 0.00 H+0 HETATM 289 H UNK 0 7.897 0.893 -0.656 0.00 0.00 H+0 HETATM 290 H UNK 0 6.326 0.758 0.192 0.00 0.00 H+0 HETATM 291 H UNK 0 6.578 1.998 -1.108 0.00 0.00 H+0 HETATM 292 H UNK 0 7.271 0.973 -3.484 0.00 0.00 H+0 HETATM 293 H UNK 0 6.866 -0.692 -3.834 0.00 0.00 H+0 HETATM 294 H UNK 0 9.366 0.466 -2.704 0.00 0.00 H+0 HETATM 295 H UNK 0 9.026 -0.755 -3.915 0.00 0.00 H+0 HETATM 296 H UNK 0 9.010 -1.272 -2.244 0.00 0.00 H+0 HETATM 297 H UNK 0 3.441 -1.175 -3.951 0.00 0.00 H+0 HETATM 298 H UNK 0 5.249 -0.777 -5.521 0.00 0.00 H+0 HETATM 299 H UNK 0 3.938 -1.644 -6.303 0.00 0.00 H+0 HETATM 300 H UNK 0 5.373 -2.595 -5.865 0.00 0.00 H+0 HETATM 301 H UNK 0 -5.786 -0.859 -4.842 0.00 0.00 H+0 HETATM 302 H UNK 0 -4.904 -0.193 -2.102 0.00 0.00 H+0 HETATM 303 H UNK 0 -5.136 1.245 -3.158 0.00 0.00 H+0 HETATM 304 H UNK 0 -6.478 0.144 -2.915 0.00 0.00 H+0 HETATM 305 H UNK 0 -3.455 0.922 -4.363 0.00 0.00 H+0 HETATM 306 H UNK 0 -3.416 -0.280 -5.790 0.00 0.00 H+0 HETATM 307 H UNK 0 -4.662 0.965 -5.628 0.00 0.00 H+0 HETATM 308 H UNK 0 -9.946 -3.734 1.173 0.00 0.00 H+0 HETATM 309 H UNK 0 -7.058 -2.879 1.573 0.00 0.00 H+0 HETATM 310 H UNK 0 -8.518 -1.790 1.417 0.00 0.00 H+0 HETATM 311 H UNK 0 -8.420 -3.051 2.732 0.00 0.00 H+0 HETATM 312 H UNK 0 -9.244 -5.871 0.679 0.00 0.00 H+0 HETATM 313 H UNK 0 -7.507 -5.458 0.661 0.00 0.00 H+0 HETATM 314 H UNK 0 -8.483 -5.345 2.223 0.00 0.00 H+0 CONECT 1 2 150 151 CONECT 2 1 3 85 CONECT 3 2 4 152 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 81 153 CONECT 7 6 8 154 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 78 155 CONECT 11 10 12 156 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 17 157 CONECT 15 14 16 158 159 CONECT 16 15 160 CONECT 17 14 18 161 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 23 CONECT 21 20 22 162 CONECT 22 21 163 164 165 CONECT 23 20 24 166 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 167 CONECT 27 26 168 169 170 CONECT 28 26 29 171 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 75 172 CONECT 32 31 33 173 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 174 CONECT 36 35 175 176 177 CONECT 37 35 38 178 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 179 CONECT 41 40 180 181 182 CONECT 42 40 43 183 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 184 CONECT 46 45 185 186 187 CONECT 47 45 48 188 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 189 CONECT 51 50 52 190 191 CONECT 52 51 53 192 193 CONECT 53 52 54 194 195 CONECT 54 53 55 50 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 60 CONECT 58 57 59 196 CONECT 59 58 197 198 199 CONECT 60 57 61 200 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 201 202 CONECT 64 63 65 66 203 CONECT 65 64 204 CONECT 66 64 67 205 206 CONECT 67 66 68 207 208 CONECT 68 67 69 209 210 CONECT 69 68 70 211 212 CONECT 70 69 71 213 214 CONECT 71 70 72 215 216 CONECT 72 71 73 217 218 CONECT 73 72 74 219 220 CONECT 74 73 221 222 223 CONECT 75 31 76 77 224 CONECT 76 75 225 226 227 CONECT 77 75 228 229 230 CONECT 78 10 79 80 231 CONECT 79 78 232 233 234 CONECT 80 78 235 236 237 CONECT 81 6 82 83 238 CONECT 82 81 239 240 241 CONECT 83 81 84 242 243 CONECT 84 83 244 245 246 CONECT 85 2 86 87 CONECT 86 85 CONECT 87 85 88 247 CONECT 88 87 89 90 248 CONECT 89 88 249 250 251 CONECT 90 88 91 92 CONECT 91 90 CONECT 92 90 93 252 CONECT 93 92 94 147 253 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 254 CONECT 97 96 98 99 255 CONECT 98 97 256 257 258 CONECT 99 97 100 101 CONECT 100 99 CONECT 101 99 102 259 CONECT 102 101 103 144 260 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 261 CONECT 106 105 107 109 CONECT 107 106 108 262 CONECT 108 107 263 264 265 CONECT 109 106 110 111 CONECT 110 109 CONECT 111 109 112 266 CONECT 112 111 113 142 267 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 268 CONECT 116 115 117 118 269 CONECT 117 116 270 271 272 CONECT 118 116 119 120 CONECT 119 118 CONECT 120 118 121 273 CONECT 121 120 122 125 274 CONECT 122 121 123 275 276 CONECT 123 122 124 277 278 CONECT 124 123 279 280 CONECT 125 121 126 127 CONECT 126 125 CONECT 127 125 128 281 CONECT 128 127 129 131 282 CONECT 129 128 130 283 284 CONECT 130 129 285 CONECT 131 128 132 133 CONECT 132 131 CONECT 133 131 134 286 CONECT 134 133 135 139 287 CONECT 135 134 136 137 288 CONECT 136 135 289 290 291 CONECT 137 135 138 292 293 CONECT 138 137 294 295 296 CONECT 139 134 140 141 CONECT 140 139 CONECT 141 139 142 CONECT 142 141 143 112 297 CONECT 143 142 298 299 300 CONECT 144 102 145 146 301 CONECT 145 144 302 303 304 CONECT 146 144 305 306 307 CONECT 147 93 148 149 308 CONECT 148 147 309 310 311 CONECT 149 147 312 313 314 CONECT 150 1 CONECT 151 1 CONECT 152 3 CONECT 153 6 CONECT 154 7 CONECT 155 10 CONECT 156 11 CONECT 157 14 CONECT 158 15 CONECT 159 15 CONECT 160 16 CONECT 161 17 CONECT 162 21 CONECT 163 22 CONECT 164 22 CONECT 165 22 CONECT 166 23 CONECT 167 26 CONECT 168 27 CONECT 169 27 CONECT 170 27 CONECT 171 28 CONECT 172 31 CONECT 173 32 CONECT 174 35 CONECT 175 36 CONECT 176 36 CONECT 177 36 CONECT 178 37 CONECT 179 40 CONECT 180 41 CONECT 181 41 CONECT 182 41 CONECT 183 42 CONECT 184 45 CONECT 185 46 CONECT 186 46 CONECT 187 46 CONECT 188 47 CONECT 189 50 CONECT 190 51 CONECT 191 51 CONECT 192 52 CONECT 193 52 CONECT 194 53 CONECT 195 53 CONECT 196 58 CONECT 197 59 CONECT 198 59 CONECT 199 59 CONECT 200 60 CONECT 201 63 CONECT 202 63 CONECT 203 64 CONECT 204 65 CONECT 205 66 CONECT 206 66 CONECT 207 67 CONECT 208 67 CONECT 209 68 CONECT 210 68 CONECT 211 69 CONECT 212 69 CONECT 213 70 CONECT 214 70 CONECT 215 71 CONECT 216 71 CONECT 217 72 CONECT 218 72 CONECT 219 73 CONECT 220 73 CONECT 221 74 CONECT 222 74 CONECT 223 74 CONECT 224 75 CONECT 225 76 CONECT 226 76 CONECT 227 76 CONECT 228 77 CONECT 229 77 CONECT 230 77 CONECT 231 78 CONECT 232 79 CONECT 233 79 CONECT 234 79 CONECT 235 80 CONECT 236 80 CONECT 237 80 CONECT 238 81 CONECT 239 82 CONECT 240 82 CONECT 241 82 CONECT 242 83 CONECT 243 83 CONECT 244 84 CONECT 245 84 CONECT 246 84 CONECT 247 87 CONECT 248 88 CONECT 249 89 CONECT 250 89 CONECT 251 89 CONECT 252 92 CONECT 253 93 CONECT 254 96 CONECT 255 97 CONECT 256 98 CONECT 257 98 CONECT 258 98 CONECT 259 101 CONECT 260 102 CONECT 261 105 CONECT 262 107 CONECT 263 108 CONECT 264 108 CONECT 265 108 CONECT 266 111 CONECT 267 112 CONECT 268 115 CONECT 269 116 CONECT 270 117 CONECT 271 117 CONECT 272 117 CONECT 273 120 CONECT 274 121 CONECT 275 122 CONECT 276 122 CONECT 277 123 CONECT 278 123 CONECT 279 124 CONECT 280 124 CONECT 281 127 CONECT 282 128 CONECT 283 129 CONECT 284 129 CONECT 285 130 CONECT 286 133 CONECT 287 134 CONECT 288 135 CONECT 289 136 CONECT 290 136 CONECT 291 136 CONECT 292 137 CONECT 293 137 CONECT 294 138 CONECT 295 138 CONECT 296 138 CONECT 297 142 CONECT 298 143 CONECT 299 143 CONECT 300 143 CONECT 301 144 CONECT 302 145 CONECT 303 145 CONECT 304 145 CONECT 305 146 CONECT 306 146 CONECT 307 146 CONECT 308 147 CONECT 309 148 CONECT 310 148 CONECT 311 148 CONECT 312 149 CONECT 313 149 CONECT 314 149 MASTER 0 0 0 0 0 0 0 0 314 0 630 0 END SMILES for NP0013911 (Nunapeptin)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013911 (Nunapeptin)InChI=1S/C99H165N23O27/c1-26-32-33-34-35-36-37-39-62(125)44-70(126)109-65(31-6)98(147)122-43-38-40-69(122)91(140)104-54(18)79(128)101-53(17)78(127)102-58(22)83(132)115-71(47(7)8)92(141)105-56(20)81(130)110-63(29-4)86(135)113-67(45-123)89(138)118-74(50(13)14)95(144)119-75(51(15)27-2)96(145)107-55(19)80(129)103-59(23)84(133)116-72(48(9)10)93(142)106-60(24)85(134)117-73(49(11)12)94(143)111-64(30-5)87(136)121-77-61(25)149-99(148)76(52(16)28-3)120-90(139)68(46-124)114-88(137)66(41-42-100)112-82(131)57(21)108-97(77)146/h29-31,47-54,56-62,66-69,71-77,123-125H,19,26-28,32-46,100H2,1-18,20-25H3,(H,101,128)(H,102,127)(H,103,129)(H,104,140)(H,105,141)(H,106,142)(H,107,145)(H,108,146)(H,109,126)(H,110,130)(H,111,143)(H,112,131)(H,113,135)(H,114,137)(H,115,132)(H,116,133)(H,117,134)(H,118,138)(H,119,144)(H,120,139)(H,121,136)/b63-29-,64-30-,65-31-/t51-,52-,53+,54+,56-,57-,58-,59-,60+,61-,62-,66+,67+,68-,69-,71+,72-,73-,74+,75-,76-,77+/m0/s1 3D Structure for NP0013911 (Nunapeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C99H165N23O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2109.5430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2108.22453 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-N-[(2Z)-1-[(2S)-2-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1Z)-1-{[(1R)-1-{[(1R)-1-({1-[(1-{[(1S)-1-({1-[(1-{[(1S)-1-{[(1Z)-1-{[(3S,6S,12S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}eth-1-en-1-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-N-[(2Z)-1-[(2S)-2-{[(1R)-1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1Z)-1-{[(1R)-1-{[(1R)-1-({1-[(1-{[(1S)-1-({1-[(1-{[(1S)-1-{[(1Z)-1-{[(3S,6S,12S,16S)-9-(2-aminoethyl)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}eth-1-en-1-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N\C(=C/C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(=C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CO)NC(=O)C(CCN)NC(=O)C(C)NC1=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C99H165N23O27/c1-26-32-33-34-35-36-37-39-62(125)44-70(126)109-65(31-6)98(147)122-43-38-40-69(122)91(140)104-54(18)79(128)101-53(17)78(127)102-58(22)83(132)115-71(47(7)8)92(141)105-56(20)81(130)110-63(29-4)86(135)113-67(45-123)89(138)118-74(50(13)14)95(144)119-75(51(15)27-2)96(145)107-55(19)80(129)103-59(23)84(133)116-72(48(9)10)93(142)106-60(24)85(134)117-73(49(11)12)94(143)111-64(30-5)87(136)121-77-61(25)149-99(148)76(52(16)28-3)120-90(139)68(46-124)114-88(137)66(41-42-100)112-82(131)57(21)108-97(77)146/h29-31,47-54,56-62,66-69,71-77,123-125H,19,26-28,32-46,100H2,1-18,20-25H3,(H,101,128)(H,102,127)(H,103,129)(H,104,140)(H,105,141)(H,106,142)(H,107,145)(H,108,146)(H,109,126)(H,110,130)(H,111,143)(H,112,131)(H,113,135)(H,114,137)(H,115,132)(H,116,133)(H,117,134)(H,118,138)(H,119,144)(H,120,139)(H,121,136)/b63-29-,64-30-,65-31- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NVSQQGJQHRAZND-VOUVGNCQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024685 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720584 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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