Showing NP-Card for Momordica cochinchinensis Cytotoxic peptide 1 (NP0084717)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:23:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:23:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Momordica cochinchinensis Cytotoxic peptide 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (4S)-4-{[(2R)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Momordica cochinchinensis Cytotoxic peptide 1 is found in Momordica cochinchinensis . Based on a literature review very few articles have been published on (4S)-4-{[(2R)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)
Mrv1652304292207232D
225229 0 0 1 0 999 V2000
-10.7374 -40.4803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)
RDKit 3D
439443 0 0 0 0 0 0 0 0999 V2000
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84307 1 6
85308 1 0
85309 1 0
86310 1 0
83306 1 0
9237 1 6
8235 1 0
8236 1 0
7233 1 0
7234 1 0
6231 1 0
6232 1 0
5230 1 0
4228 1 0
4229 1 0
2 1 1 0
10238 1 0
13239 1 1
14240 1 0
14241 1 0
16242 1 0
17243 1 0
18244 1 0
19245 1 0
20246 1 0
21247 1 0
24248 1 6
25249 1 0
25250 1 0
26251 1 1
27252 1 0
27253 1 0
27254 1 0
28255 1 0
28256 1 0
28257 1 0
29258 1 0
32259 1 0
32260 1 0
33261 1 0
36262 1 6
37263 1 0
37264 1 0
38265 1 0
39266 1 0
42267 1 1
43268 1 0
43269 1 0
44270 1 0
44271 1 0
46272 1 0
46273 1 0
48274 1 0
51275 1 6
52276 1 0
52277 1 0
53278 1 0
53279 1 0
54280 1 0
54281 1 0
55282 1 0
55283 1 0
56284 1 0
56285 1 0
57286 1 0
60287 1 0
60288 1 0
61289 1 0
64290 1 1
65291 1 0
65292 1 0
66293 1 0
66294 1 0
69295 1 0
70296 1 0
73297 1 6
74298 1 0
74299 1 0
75300 1 0
76301 1 0
79302 1 0
79303 1 0
80304 1 0
80305 1 0
225435 1 6
226436 1 0
226437 1 0
226438 1 0
227439 1 0
222428 1 6
223429 1 0
223430 1 0
223431 1 0
224432 1 0
224433 1 0
224434 1 0
219423 1 1
220424 1 0
220425 1 0
220426 1 0
221427 1 0
216416 1 6
217417 1 0
217418 1 0
217419 1 0
218420 1 0
218421 1 0
218422 1 0
187386 1 0
188387 1 1
189388 1 0
189389 1 0
190390 1 0
193391 1 0
194392 1 1
195393 1 0
195394 1 0
196395 1 0
199396 1 0
200397 1 6
201398 1 0
201399 1 0
202400 1 0
205401 1 0
206402 1 1
207403 1 0
207404 1 0
208405 1 0
211406 1 0
M END
3D SDF for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)
Mrv1652304292207232D
225229 0 0 1 0 999 V2000
-10.7374 -40.4803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0358 -40.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3091 -40.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6075 -40.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8808 -40.5671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8558 -39.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1291 -39.3518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1792 -41.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4525 -40.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -41.0445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7760 -41.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0744 -42.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0994 -43.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 -43.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -43.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 -40.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 -41.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 -40.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -41.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -40.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -41.1747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4911 -41.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 -42.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -43.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -43.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -44.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 -40.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 -41.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -40.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7139 -40.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 -39.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 -38.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -38.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 -38.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 -41.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -40.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -41.3049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7937 -42.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -42.5635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 -40.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 -41.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 -40.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 -41.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4020 -41.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1036 -41.4351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0785 -42.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7802 -42.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5068 -42.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7551 -43.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8303 -41.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 -41.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2586 -41.0879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2836 -40.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0103 -39.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0353 -39.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7620 -38.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4636 -39.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4386 -39.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7119 -40.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9602 -41.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6868 -41.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3885 -41.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3634 -42.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6367 -42.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6117 -43.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8850 -43.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8599 -44.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5616 -45.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1333 -45.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1151 -41.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8167 -41.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5434 -41.2181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5685 -40.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2951 -40.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2450 -41.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9717 -41.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6733 -41.6955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6482 -42.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3499 -42.9541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -41.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1016 -41.7389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8283 -41.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5299 -41.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2565 -41.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9582 -41.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6848 -41.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3864 -41.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1131 -41.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8147 -41.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5414 -41.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2430 -41.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2179 -42.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9196 -43.2145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.9697 -41.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6713 -41.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3980 -41.6087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.4230 -40.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1497 -40.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1747 -39.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9014 -39.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9265 -38.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2249 -37.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6531 -37.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0996 -42.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8262 -41.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5278 -42.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.5028 -42.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2044 -43.3447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29.2545 -41.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9561 -42.1295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6828 -41.7389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.3844 -42.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3594 -42.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6775 -43.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9085 -44.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.7331 -44.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0118 -43.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8236 -43.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3567 -43.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0781 -44.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2663 -44.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7079 -40.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4345 -40.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1777 -40.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7481 -40.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3575 -39.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5456 -39.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.9496 -39.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1456 -38.3344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.5495 -37.7640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.7575 -37.9950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.1615 -37.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5616 -38.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7455 -36.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1494 -36.3922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.3454 -35.5908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.1374 -35.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3333 -34.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7334 -35.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7493 -35.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9453 -34.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3493 -33.6486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.5572 -33.8796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.9612 -33.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3613 -34.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5452 -32.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9492 -32.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1374 -32.4238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5670 -33.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7656 -32.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5346 -32.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7332 -31.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5022 -31.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7008 -30.8479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1304 -31.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3290 -31.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3614 -32.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4698 -30.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6684 -29.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4374 -29.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6360 -28.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4051 -28.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6037 -27.8841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0333 -28.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2319 -28.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2643 -29.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.3727 -27.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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131132 1 1 0 0 0
131133 1 0 0 0 0
130134 1 0 0 0 0
134135 1 0 0 0 0
136135 1 6 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
137139 1 0 0 0 0
136140 1 0 0 0 0
140141 1 0 0 0 0
142141 1 1 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
143145 1 6 0 0 0
142146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 6 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
154153 1 1 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
155157 1 0 0 0 0
154158 1 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 1 0 0 0 0
163162 1 1 0 0 0
163164 1 0 0 0 0
164165 1 6 0 0 0
164166 1 0 0 0 0
166167 1 0 0 0 0
163168 1 0 0 0 0
168169 1 0 0 0 0
170169 1 6 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
170173 1 0 0 0 0
173174 1 0 0 0 0
175174 1 1 0 0 0
175176 1 0 0 0 0
176177 1 0 0 0 0
175178 1 0 0 0 0
178179 1 0 0 0 0
180179 1 6 0 0 0
180181 1 0 0 0 0
181182 1 0 0 0 0
180183 1 0 0 0 0
183184 1 0 0 0 0
185184 1 6 0 0 0
185186 1 0 0 0 0
186187 1 0 0 0 0
185188 1 0 0 0 0
188189 1 0 0 0 0
188190 2 0 0 0 0
183191 2 0 0 0 0
178192 2 0 0 0 0
173193 2 0 0 0 0
168194 2 0 0 0 0
161195 2 0 0 0 0
158196 2 0 0 0 0
152197 2 0 0 0 0
149198 2 0 0 0 0
148199 1 0 0 0 0
199200 1 0 0 0 0
200201 1 0 0 0 0
147201 1 0 0 0 0
146202 2 0 0 0 0
140203 2 0 0 0 0
134204 2 0 0 0 0
128205 2 0 0 0 0
122206 2 0 0 0 0
109207 2 0 0 0 0
104208 2 0 0 0 0
94209 2 0 0 0 0
89210 2 0 0 0 0
86211 2 0 0 0 0
83212 2 0 0 0 0
80213 2 0 0 0 0
75214 2 0 0 0 0
70215 2 0 0 0 0
60216 2 0 0 0 0
50217 2 0 0 0 0
43218 2 0 0 0 0
40219 2 0 0 0 0
35220 2 0 0 0 0
27221 2 0 0 0 0
19222 2 0 0 0 0
16223 2 0 0 0 0
8224 2 0 0 0 0
3225 2 0 0 0 0
M END
> <DATABASE_ID>
NP0084717
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C134H214N42O43S6/c1-11-66(8)105(128(214)169-90(62-225)123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)171-101(191)52-151-126(212)103(64(4)5)170-100(190)51-150-124(210)91-30-21-40-176(91)131(217)107(68(10)182)174-127(213)104(65(6)7)172-129(215)106(67(9)181)173-125(211)92-31-22-39-175(92)130(216)80(43-70-45-144-72-26-16-15-25-71(70)72)161-122(208)89(61-224)168-113(199)75(29-20-38-143-134(140)141)157-121(207)88(60-223)155-97(187)48-146-95(185)46-145-96(186)47-147-109(195)86(58-221)167-119(205)83(55-179)162-112(198)74(28-19-37-142-133(138)139)156-116(202)79(42-69-23-13-12-14-24-69)160-115(201)78(41-63(2)3)153-99(189)50-149-110(196)85(57-220)166-114(200)77(32-34-93(137)183)159-111(197)73(27-17-18-36-135)152-98(188)49-148-108(194)76(33-35-102(192)193)158-120(206)87(59-222)154-94(184)44-136/h12-16,23-26,45,63-68,73-92,103-107,144,177-182,220-225H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,103-,104-,105-,106-,107-/m0/s1
> <INCHI_KEY>
KFYRMHGEVOENOH-UGTAVEGUSA-N
> <FORMULA>
C134H214N42O43S6
> <MOLECULAR_WEIGHT>
3293.8
> <EXACT_MASS>
3291.417420763
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
439
> <JCHEM_AVERAGE_POLARIZABILITY>
326.8681067722267
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
54
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid
> <ALOGPS_LOGP>
-0.62
> <JCHEM_LOGP>
-26.895707708809496
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.6665211246637197
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9155449445729387
> <JCHEM_PKA_STRONGEST_BASIC>
12.16604197369653
> <JCHEM_POLAR_SURFACE_AREA>
1344.319999999999
> <JCHEM_REFRACTIVITY>
831.0514000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
103
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 N UNK 0 -20.043 -75.563 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -18.733 -76.373 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.377 -75.644 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -16.067 -76.454 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -14.711 -75.725 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.664 -74.186 0.000 0.00 0.00 C+0 HETATM 7 S UNK 0 -13.308 -73.457 0.000 0.00 0.00 S+0 HETATM 8 C UNK 0 -13.401 -76.535 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -12.045 -75.806 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -10.735 -76.616 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.782 -78.156 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.472 -78.966 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.519 -80.505 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -10.875 -81.234 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -8.209 -81.315 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -9.379 -75.887 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -8.069 -76.697 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -6.713 -75.968 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.403 -76.778 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 -4.046 -76.049 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -2.737 -76.859 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.783 -78.399 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.474 -79.209 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.521 -80.748 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.211 -81.558 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -0.258 -83.098 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.380 -76.130 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.071 -76.940 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 1.286 -76.211 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.333 -74.672 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.689 -73.943 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.736 -72.404 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 1.426 -71.593 0.000 0.00 0.00 N+0 HETATM 34 O UNK 0 4.092 -71.674 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.596 -77.021 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 3.952 -76.292 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 5.262 -77.102 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.215 -78.642 0.000 0.00 0.00 C+0 HETATM 39 S UNK 0 6.525 -79.452 0.000 0.00 0.00 S+0 HETATM 40 C UNK 0 6.618 -76.373 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 7.928 -77.183 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 9.284 -76.454 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.594 -77.264 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 11.950 -76.535 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 13.260 -77.345 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.213 -78.885 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.523 -79.695 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.879 -78.966 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.476 -81.234 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.617 -76.616 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 15.926 -77.427 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 17.283 -76.697 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.329 -75.158 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.686 -74.429 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.733 -72.890 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 20.089 -72.161 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.399 -72.971 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.352 -74.510 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.996 -75.239 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.592 -77.508 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 19.949 -76.778 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 21.258 -77.589 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 21.212 -79.128 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.855 -79.857 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.808 -81.396 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 18.452 -82.125 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 18.405 -83.665 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 19.715 -84.475 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 17.049 -84.394 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 22.615 -76.859 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 23.925 -77.670 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 25.281 -76.940 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 25.328 -75.401 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 26.684 -74.672 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 26.591 -77.751 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 27.947 -77.021 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 29.257 -77.832 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 29.210 -79.371 0.000 0.00 0.00 C+0 HETATM 79 S UNK 0 30.520 -80.181 0.000 0.00 0.00 S+0 HETATM 80 C UNK 0 30.613 -77.102 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 31.923 -77.913 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 33.279 -77.183 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 34.589 -77.994 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 35.946 -77.264 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 37.255 -78.075 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 38.612 -77.345 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 39.921 -78.156 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 41.278 -77.427 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 42.587 -78.237 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 43.944 -77.508 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 45.254 -78.318 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 45.207 -79.857 0.000 0.00 0.00 C+0 HETATM 93 S UNK 0 46.517 -80.667 0.000 0.00 0.00 S+0 HETATM 94 C UNK 0 46.610 -77.589 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 47.920 -78.399 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 49.276 -77.670 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 49.323 -76.130 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 50.679 -75.401 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 50.726 -73.862 0.000 0.00 0.00 C+0 HETATM 100 N UNK 0 52.083 -73.133 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 52.129 -71.593 0.000 0.00 0.00 C+0 HETATM 102 N UNK 0 50.820 -70.783 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 53.486 -70.864 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 50.586 -78.480 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 51.942 -77.751 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 53.252 -78.561 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 53.205 -80.100 0.000 0.00 0.00 C+0 HETATM 108 S UNK 0 54.515 -80.910 0.000 0.00 0.00 S+0 HETATM 109 C UNK 0 54.608 -77.832 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 55.918 -78.642 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 57.275 -77.913 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 58.584 -78.723 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 58.537 -80.262 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 57.265 -81.129 0.000 0.00 0.00 C+0 HETATM 115 N UNK 0 57.696 -82.607 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 59.235 -82.654 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 59.755 -81.205 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 61.271 -80.930 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 62.266 -82.106 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 61.746 -83.555 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 60.230 -83.829 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 57.321 -76.373 0.000 0.00 0.00 C+0 HETATM 123 N UNK 0 58.678 -75.644 0.000 0.00 0.00 N+0 HETATM 124 C UNK 0 60.065 -76.313 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 61.130 -75.200 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 60.401 -73.844 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 58.885 -74.118 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 57.773 -73.053 0.000 0.00 0.00 C+0 HETATM 129 N UNK 0 58.138 -71.558 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 57.026 -70.493 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 55.547 -70.924 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 54.435 -69.859 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 55.182 -72.420 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 57.392 -68.997 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 56.279 -67.932 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 56.645 -66.436 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 58.123 -66.005 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 58.489 -64.509 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 59.236 -67.070 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 55.532 -65.371 0.000 0.00 0.00 C+0 HETATM 141 N UNK 0 55.898 -63.876 0.000 0.00 0.00 N+0 HETATM 142 C UNK 0 54.785 -62.811 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 53.307 -63.242 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 52.194 -62.177 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 52.941 -64.738 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 55.151 -61.315 0.000 0.00 0.00 C+0 HETATM 147 N UNK 0 54.038 -60.250 0.000 0.00 0.00 N+0 HETATM 148 C UNK 0 52.523 -60.524 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 51.458 -61.637 0.000 0.00 0.00 C+0 HETATM 150 N UNK 0 49.962 -61.271 0.000 0.00 0.00 N+0 HETATM 151 C UNK 0 49.531 -59.793 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 48.035 -59.427 0.000 0.00 0.00 C+0 HETATM 153 N UNK 0 47.604 -57.949 0.000 0.00 0.00 N+0 HETATM 154 C UNK 0 46.108 -57.583 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 45.043 -58.695 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 43.548 -58.330 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 45.475 -60.174 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 45.677 -56.104 0.000 0.00 0.00 C+0 HETATM 159 N UNK 0 44.181 -55.739 0.000 0.00 0.00 N+0 HETATM 160 C UNK 0 43.750 -54.260 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 42.254 -53.894 0.000 0.00 0.00 C+0 HETATM 162 N UNK 0 41.823 -52.416 0.000 0.00 0.00 N+0 HETATM 163 C UNK 0 40.327 -52.050 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 39.262 -53.163 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 37.766 -52.797 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 39.693 -54.641 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 38.629 -55.754 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 39.896 -50.572 0.000 0.00 0.00 C+0 HETATM 169 N UNK 0 38.400 -50.206 0.000 0.00 0.00 N+0 HETATM 170 C UNK 0 37.969 -48.728 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 39.033 -47.615 0.000 0.00 0.00 C+0 HETATM 172 S UNK 0 38.602 -46.137 0.000 0.00 0.00 S+0 HETATM 173 C UNK 0 36.473 -48.362 0.000 0.00 0.00 C+0 HETATM 174 N UNK 0 36.041 -46.883 0.000 0.00 0.00 N+0 HETATM 175 C UNK 0 34.546 -46.518 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 33.481 -47.630 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 31.985 -47.264 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 34.114 -45.039 0.000 0.00 0.00 C+0 HETATM 179 N UNK 0 32.618 -44.673 0.000 0.00 0.00 N+0 HETATM 180 C UNK 0 32.187 -43.195 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 33.252 -42.082 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 32.821 -40.604 0.000 0.00 0.00 O+0 HETATM 183 C UNK 0 30.691 -42.829 0.000 0.00 0.00 C+0 HETATM 184 N UNK 0 30.260 -41.351 0.000 0.00 0.00 N+0 HETATM 185 C UNK 0 28.764 -40.985 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 28.333 -39.507 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 26.837 -39.141 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 27.699 -42.098 0.000 0.00 0.00 C+0 HETATM 189 O UNK 0 28.131 -43.576 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 26.204 -41.732 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 29.627 -43.942 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 35.179 -43.927 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 35.408 -49.474 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 40.960 -49.459 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 41.189 -55.007 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 46.742 -54.992 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 46.971 -60.540 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 51.890 -63.115 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 51.794 -59.168 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 52.859 -58.055 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 54.246 -58.724 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 56.629 -60.884 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 54.054 -65.803 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 58.870 -68.566 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 56.294 -73.485 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 56.012 -75.563 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 54.655 -76.292 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 50.539 -80.019 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 46.657 -76.049 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 42.541 -79.776 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 38.658 -75.806 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 34.542 -79.533 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 30.660 -75.563 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 26.544 -79.290 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 22.662 -75.320 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 18.546 -79.047 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 14.663 -75.077 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 10.547 -78.804 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 6.665 -74.834 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 2.549 -78.561 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 -1.333 -74.591 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 -5.450 -78.318 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 -9.332 -74.348 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 -13.448 -78.075 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 -17.330 -74.105 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 225 CONECT 4 3 5 CONECT 5 4 6 8 CONECT 6 5 7 CONECT 7 6 CONECT 8 5 9 224 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 10 17 223 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 222 CONECT 20 19 21 CONECT 21 20 22 27 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 CONECT 27 21 28 221 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 29 36 220 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 219 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 218 CONECT 44 43 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 51 217 CONECT 51 50 52 CONECT 52 51 53 60 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 52 61 216 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 62 71 215 CONECT 71 70 72 CONECT 72 71 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 76 214 CONECT 76 75 77 CONECT 77 76 78 80 CONECT 78 77 79 CONECT 79 78 CONECT 80 77 81 213 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 212 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 211 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 210 CONECT 90 89 91 CONECT 91 90 92 94 CONECT 92 91 93 CONECT 93 92 CONECT 94 91 95 209 CONECT 95 94 96 CONECT 96 95 97 104 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 96 105 208 CONECT 105 104 106 CONECT 106 105 107 109 CONECT 107 106 108 CONECT 108 107 CONECT 109 106 110 207 CONECT 110 109 111 CONECT 111 110 112 122 CONECT 112 111 113 CONECT 113 112 114 117 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 121 CONECT 117 116 113 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 116 CONECT 122 111 123 206 CONECT 123 122 124 127 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 123 128 CONECT 128 127 129 205 CONECT 129 128 130 CONECT 130 129 131 134 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 130 135 204 CONECT 135 134 136 CONECT 136 135 137 140 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 136 141 203 CONECT 141 140 142 CONECT 142 141 143 146 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 CONECT 146 142 147 202 CONECT 147 146 148 201 CONECT 148 147 149 199 CONECT 149 148 150 198 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 153 197 CONECT 153 152 154 CONECT 154 153 155 158 CONECT 155 154 156 157 CONECT 156 155 CONECT 157 155 CONECT 158 154 159 196 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 162 195 CONECT 162 161 163 CONECT 163 162 164 168 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 167 CONECT 167 166 CONECT 168 163 169 194 CONECT 169 168 170 CONECT 170 169 171 173 CONECT 171 170 172 CONECT 172 171 CONECT 173 170 174 193 CONECT 174 173 175 CONECT 175 174 176 178 CONECT 176 175 177 CONECT 177 176 CONECT 178 175 179 192 CONECT 179 178 180 CONECT 180 179 181 183 CONECT 181 180 182 CONECT 182 181 CONECT 183 180 184 191 CONECT 184 183 185 CONECT 185 184 186 188 CONECT 186 185 187 CONECT 187 186 CONECT 188 185 189 190 CONECT 189 188 CONECT 190 188 CONECT 191 183 CONECT 192 178 CONECT 193 173 CONECT 194 168 CONECT 195 161 CONECT 196 158 CONECT 197 152 CONECT 198 149 CONECT 199 148 200 CONECT 200 199 201 CONECT 201 200 147 CONECT 202 146 CONECT 203 140 CONECT 204 134 CONECT 205 128 CONECT 206 122 CONECT 207 109 CONECT 208 104 CONECT 209 94 CONECT 210 89 CONECT 211 86 CONECT 212 83 CONECT 213 80 CONECT 214 75 CONECT 215 70 CONECT 216 60 CONECT 217 50 CONECT 218 43 CONECT 219 40 CONECT 220 35 CONECT 221 27 CONECT 222 19 CONECT 223 16 CONECT 224 8 CONECT 225 3 MASTER 0 0 0 0 0 0 0 0 225 0 458 0 END SMILES for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O INCHI for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1)InChI=1S/C134H214N42O43S6/c1-11-66(8)105(128(214)169-90(62-225)123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)171-101(191)52-151-126(212)103(64(4)5)170-100(190)51-150-124(210)91-30-21-40-176(91)131(217)107(68(10)182)174-127(213)104(65(6)7)172-129(215)106(67(9)181)173-125(211)92-31-22-39-175(92)130(216)80(43-70-45-144-72-26-16-15-25-71(70)72)161-122(208)89(61-224)168-113(199)75(29-20-38-143-134(140)141)157-121(207)88(60-223)155-97(187)48-146-95(185)46-145-96(186)47-147-109(195)86(58-221)167-119(205)83(55-179)162-112(198)74(28-19-37-142-133(138)139)156-116(202)79(42-69-23-13-12-14-24-69)160-115(201)78(41-63(2)3)153-99(189)50-149-110(196)85(57-220)166-114(200)77(32-34-93(137)183)159-111(197)73(27-17-18-36-135)152-98(188)49-148-108(194)76(33-35-102(192)193)158-120(206)87(59-222)154-94(184)44-136/h12-16,23-26,45,63-68,73-92,103-107,144,177-182,220-225H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,103-,104-,105-,106-,107-/m0/s1 3D Structure for NP0084717 (Momordica cochinchinensis Cytotoxic peptide 1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C134H214N42O43S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3293.8000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3291.41742 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[({[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C134H214N42O43S6/c1-11-66(8)105(128(214)169-90(62-225)123(209)164-81(53-177)117(203)163-82(54-178)118(204)165-84(56-180)132(218)219)171-101(191)52-151-126(212)103(64(4)5)170-100(190)51-150-124(210)91-30-21-40-176(91)131(217)107(68(10)182)174-127(213)104(65(6)7)172-129(215)106(67(9)181)173-125(211)92-31-22-39-175(92)130(216)80(43-70-45-144-72-26-16-15-25-71(70)72)161-122(208)89(61-224)168-113(199)75(29-20-38-143-134(140)141)157-121(207)88(60-223)155-97(187)48-146-95(185)46-145-96(186)47-147-109(195)86(58-221)167-119(205)83(55-179)162-112(198)74(28-19-37-142-133(138)139)156-116(202)79(42-69-23-13-12-14-24-69)160-115(201)78(41-63(2)3)153-99(189)50-149-110(196)85(57-220)166-114(200)77(32-34-93(137)183)159-111(197)73(27-17-18-36-135)152-98(188)49-148-108(194)76(33-35-102(192)193)158-120(206)87(59-222)154-94(184)44-136/h12-16,23-26,45,63-68,73-92,103-107,144,177-182,220-225H,11,17-22,27-44,46-62,135-136H2,1-10H3,(H2,137,183)(H,145,186)(H,146,185)(H,147,195)(H,148,194)(H,149,196)(H,150,210)(H,151,212)(H,152,188)(H,153,189)(H,154,184)(H,155,187)(H,156,202)(H,157,207)(H,158,206)(H,159,197)(H,160,201)(H,161,208)(H,162,198)(H,163,203)(H,164,209)(H,165,204)(H,166,200)(H,167,205)(H,168,199)(H,169,214)(H,170,190)(H,171,191)(H,172,215)(H,173,211)(H,174,213)(H,192,193)(H,218,219)(H4,138,139,142)(H4,140,141,143)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,103-,104-,105-,106-,107-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KFYRMHGEVOENOH-UGTAVEGUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 44255235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
