Showing NP-Card for Pholipeptin (NP0001697)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-28 21:34:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001697 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pholipeptin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(3-carboxy-2-{[(2R)-2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene)amino]-6,9,12,15,18,21,24,27-octahydroxy-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2-oxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosa-5,8,11,14,17,20,23,26-octaene-4-carboxylic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Pholipeptin is found in Pseudomonas sp. It was first documented in 2001 (PMID: 11588392). Based on a literature review very few articles have been published on (7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(3-carboxy-2-{[(2R)-2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene)amino]-6,9,12,15,18,21,24,27-octahydroxy-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2-oxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosa-5,8,11,14,17,20,23,26-octaene-4-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001697 (Pholipeptin)
Mrv1652307012117053D
206206 0 0 0 0 999 V2000
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45149 1 0 0 0 0
45150 1 0 0 0 0
45151 1 0 0 0 0
46152 1 0 0 0 0
46153 1 0 0 0 0
46154 1 0 0 0 0
49155 1 0 0 0 0
50156 1 6 0 0 0
51157 1 0 0 0 0
51158 1 0 0 0 0
52159 1 0 0 0 0
55160 1 0 0 0 0
56161 1 6 0 0 0
57162 1 0 0 0 0
57163 1 0 0 0 0
58164 1 1 0 0 0
59165 1 0 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
63171 1 0 0 0 0
64172 1 6 0 0 0
65173 1 0 0 0 0
65174 1 0 0 0 0
66175 1 0 0 0 0
69176 1 0 0 0 0
70177 1 6 0 0 0
71178 1 0 0 0 0
71179 1 0 0 0 0
72180 1 1 0 0 0
73181 1 0 0 0 0
73182 1 0 0 0 0
73183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 1 0 0 0
79189 1 6 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
81193 1 0 0 0 0
81194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
85198 1 0 0 0 0
86199 1 6 0 0 0
89200 1 0 0 0 0
90201 1 0 0 0 0
90202 1 0 0 0 0
94203 1 1 0 0 0
95204 1 0 0 0 0
95205 1 0 0 0 0
95206 1 0 0 0 0
M END
3D MOL for NP0001697 (Pholipeptin)
RDKit 3D
206206 0 0 0 0 0 0 0 0999 V2000
17.7148 2.0111 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5386 1.2203 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9937 -0.0957 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8794 -0.9323 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 -1.2780 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8157 -2.1432 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9483 -1.3751 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9382 -2.2939 -2.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3918 -3.3427 -2.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6339 -1.7563 -2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8818 -1.2059 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5545 -0.8279 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5007 -1.1406 -1.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7522 -0.7012 -0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2712 -2.0056 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4445 -2.8451 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9149 -4.1873 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1734 -2.1762 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5644 0.0914 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 0.6413 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 0.2271 0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 0.9349 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7605 1.5066 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 0.5077 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 0.1431 3.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -0.0276 2.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 0.0715 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 -0.9380 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 0.3525 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 0.6491 -0.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1005 1.2273 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 0.3449 1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 2.4875 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 3.7896 0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8560 4.6960 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 4.1817 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6884 4.0696 -2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 5.0862 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8590 4.3743 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 4.1756 3.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 5.1162 2.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 5.1360 1.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7476 6.2206 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 7.6023 0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3419 8.5346 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 8.1265 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 5.2077 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 5.4969 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 4.9694 0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6250 4.1503 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3341 4.9744 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4703 4.3312 -2.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 2.7954 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 1.8694 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 2.2955 0.4230 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6335 2.5796 -0.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5447 2.9670 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9407 3.3481 0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9399 4.5427 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9294 2.3383 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9820 1.6097 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6575 2.1488 -2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7689 0.2435 -1.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2456 -0.9596 -0.8180 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7469 -1.2053 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0250 -1.3077 -2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 -1.1981 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3318 -0.3201 1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1509 -2.2592 1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -3.1342 0.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8351 -4.3966 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4407 -5.2649 1.1375 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9961 -6.5393 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6842 -4.6343 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 -3.3124 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -2.2215 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 -4.3164 1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 -4.8766 1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.9325 -6.9093 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -5.1439 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -6.2987 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -3.8741 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8596 -3.7801 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 -4.6435 -0.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3038 -5.5900 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 -5.6333 1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 -6.4909 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 -3.7926 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 -2.8546 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 -3.3164 -3.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 -1.4712 -1.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -0.6597 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5725 -0.1711 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4914 2.0285 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4439 3.0181 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1641 1.4855 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8054 1.0959 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1073 1.8427 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4306 -0.6870 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7926 0.0746 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4402 -0.3957 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2744 -1.9062 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4483 -0.3049 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4278 -1.7783 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3134 -2.9981 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1112 -2.4834 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5821 -0.4283 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6513 -1.0883 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6336 -2.9176 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2327 -3.1582 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9800 -2.5569 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7050 -0.9606 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9043 -1.3982 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4118 -0.2016 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 -2.5307 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6261 -1.7739 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0786 -3.0813 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6739 -4.5100 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -4.0617 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9118 -4.9627 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 -1.1147 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9012 -2.6792 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2467 -2.3742 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5629 -0.2532 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 1.7449 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 2.1536 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 2.1601 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -1.0287 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -0.5059 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 1.2605 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.5422 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0385 3.7251 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 5.7362 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 4.7209 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 3.1711 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 3.5298 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 3.7361 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 5.1220 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 4.7991 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 6.1381 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 5.0741 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 5.7364 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 4.1735 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 5.9890 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 6.1950 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 7.7208 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 8.2900 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 9.5910 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 8.3493 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 9.2045 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 8.1287 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 7.5617 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4958 5.3913 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 4.0930 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2046 5.5302 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 5.8147 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4207 1.6536 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3986 3.5852 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0844 3.9283 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4646 2.3029 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3287 3.7867 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 5.3804 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1866 4.2530 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9098 5.0101 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9585 2.7920 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9455 2.1402 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9385 1.4323 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0700 0.0022 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3452 -0.3959 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0611 -2.1386 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5728 -0.5308 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2895 -2.4643 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8227 -2.6520 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6777 -4.0927 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2346 -5.0749 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 -5.5287 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 -7.2307 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1860 -6.2344 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8483 -6.9222 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9862 -3.7639 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5524 -5.3438 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5178 -4.3360 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 -4.9047 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -5.5763 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9842 -6.3031 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -7.8829 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 -6.9609 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 -6.8448 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6880 -6.3490 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7641 -3.3345 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4466 -0.5965 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
22 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
70 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
78 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
86 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
94 30 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
2100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 0
5106 1 0
6107 1 0
6108 1 0
7109 1 0
7110 1 0
8111 1 1
9112 1 0
10113 1 0
10114 1 0
13115 1 0
14116 1 1
15117 1 0
15118 1 0
16119 1 6
17120 1 0
17121 1 0
17122 1 0
18123 1 0
18124 1 0
18125 1 0
21126 1 0
22127 1 6
23128 1 0
23129 1 0
26130 1 0
29131 1 0
30132 1 6
33133 1 0
34134 1 6
35135 1 0
35136 1 0
36137 1 1
37138 1 0
37139 1 0
37140 1 0
38141 1 0
38142 1 0
38143 1 0
41144 1 0
42145 1 6
43146 1 0
43147 1 0
44148 1 1
45149 1 0
45150 1 0
45151 1 0
46152 1 0
46153 1 0
46154 1 0
49155 1 0
50156 1 6
51157 1 0
51158 1 0
52159 1 0
55160 1 0
56161 1 6
57162 1 0
57163 1 0
58164 1 1
59165 1 0
59166 1 0
59167 1 0
60168 1 0
60169 1 0
60170 1 0
63171 1 0
64172 1 6
65173 1 0
65174 1 0
66175 1 0
69176 1 0
70177 1 6
71178 1 0
71179 1 0
72180 1 1
73181 1 0
73182 1 0
73183 1 0
74184 1 0
74185 1 0
74186 1 0
77187 1 0
78188 1 1
79189 1 6
80190 1 0
80191 1 0
80192 1 0
81193 1 0
81194 1 0
82195 1 0
82196 1 0
82197 1 0
85198 1 0
86199 1 6
89200 1 0
90201 1 0
90202 1 0
94203 1 1
95204 1 0
95205 1 0
95206 1 0
M END
3D SDF for NP0001697 (Pholipeptin)
Mrv1652307012117053D
206206 0 0 0 0 999 V2000
17.7148 2.0111 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5386 1.2203 0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9937 -0.0957 -0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8794 -0.9323 -1.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9127 -1.2780 0.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8157 -2.1432 -0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9483 -1.3751 -1.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9382 -2.2939 -2.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3918 -3.3427 -2.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6339 -1.7563 -2.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8818 -1.2059 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5545 -0.8279 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5007 -1.1406 -1.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7522 -0.7012 -0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2712 -2.0056 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0001697
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(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])[H])C([H])([H])C([H])(C([H])([H])[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)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[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,52-,53-/m0/s1
> <INCHI_KEY>
FIDWFJZZQLPPLI-FRYCLEKBSA-N
> <FORMULA>
C64H111N11O20
> <MOLECULAR_WEIGHT>
1354.649
> <EXACT_MASS>
1353.800685018
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
146.57984374082923
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(2R)-3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
0.7159578473333393
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.1428451044529435
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.434973625018142
> <JCHEM_POLAR_SURFACE_AREA>
481.6899999999999
> <JCHEM_REFRACTIVITY>
340.8576000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(2R)-3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001697 (Pholipeptin)
RDKit 3D
206206 0 0 0 0 0 0 0 0999 V2000
17.7148 2.0111 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5386 1.2203 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4445 -2.8451 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7605 1.5066 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2098 2.4875 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.8560 4.6960 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 4.1817 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001697 (Pholipeptin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 17.715 2.011 0.669 0.00 0.00 C+0 HETATM 2 C UNK 0 16.539 1.220 0.100 0.00 0.00 C+0 HETATM 3 C UNK 0 16.994 -0.096 -0.444 0.00 0.00 C+0 HETATM 4 C UNK 0 15.879 -0.932 -1.006 0.00 0.00 C+0 HETATM 5 C UNK 0 14.913 -1.278 0.103 0.00 0.00 C+0 HETATM 6 C UNK 0 13.816 -2.143 -0.445 0.00 0.00 C+0 HETATM 7 C UNK 0 12.948 -1.375 -1.458 0.00 0.00 C+0 HETATM 8 C UNK 0 11.938 -2.294 -2.013 0.00 0.00 C+0 HETATM 9 O UNK 0 12.392 -3.343 -2.756 0.00 0.00 O+0 HETATM 10 C UNK 0 10.634 -1.756 -2.421 0.00 0.00 C+0 HETATM 11 C UNK 0 9.882 -1.206 -1.218 0.00 0.00 C+0 HETATM 12 O UNK 0 10.555 -0.828 -0.221 0.00 0.00 O+0 HETATM 13 N UNK 0 8.501 -1.141 -1.204 0.00 0.00 N+0 HETATM 14 C UNK 0 7.752 -0.701 -0.024 0.00 0.00 C+0 HETATM 15 C UNK 0 7.271 -2.006 0.626 0.00 0.00 C+0 HETATM 16 C UNK 0 8.444 -2.845 1.013 0.00 0.00 C+0 HETATM 17 C UNK 0 7.915 -4.187 1.575 0.00 0.00 C+0 HETATM 18 C UNK 0 9.173 -2.176 2.186 0.00 0.00 C+0 HETATM 19 C UNK 0 6.564 0.091 -0.424 0.00 0.00 C+0 HETATM 20 O UNK 0 6.550 0.641 -1.583 0.00 0.00 O+0 HETATM 21 N UNK 0 5.479 0.227 0.457 0.00 0.00 N+0 HETATM 22 C UNK 0 4.256 0.935 0.277 0.00 0.00 C+0 HETATM 23 C UNK 0 3.761 1.507 1.534 0.00 0.00 C+0 HETATM 24 C UNK 0 3.487 0.508 2.588 0.00 0.00 C+0 HETATM 25 O UNK 0 4.376 0.143 3.366 0.00 0.00 O+0 HETATM 26 O UNK 0 2.230 -0.028 2.707 0.00 0.00 O+0 HETATM 27 C UNK 0 3.258 0.072 -0.482 0.00 0.00 C+0 HETATM 28 O UNK 0 3.842 -0.938 -1.041 0.00 0.00 O+0 HETATM 29 N UNK 0 1.978 0.353 -0.551 0.00 0.00 N+0 HETATM 30 C UNK 0 0.591 0.649 -0.632 0.00 0.00 C+0 HETATM 31 C UNK 0 0.101 1.227 0.620 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.582 0.345 1.340 0.00 0.00 O+0 HETATM 33 N UNK 0 0.210 2.487 1.193 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.286 3.790 0.812 0.00 0.00 C+0 HETATM 35 C UNK 0 0.856 4.696 0.383 0.00 0.00 C+0 HETATM 36 C UNK 0 1.591 4.182 -0.818 0.00 0.00 C+0 HETATM 37 C UNK 0 0.688 4.070 -2.029 0.00 0.00 C+0 HETATM 38 C UNK 0 2.730 5.086 -1.203 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.859 4.374 2.051 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.211 4.176 3.131 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.031 5.116 2.135 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.062 5.136 1.086 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.748 6.221 0.104 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.669 7.602 0.662 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.342 8.535 -0.515 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.942 8.127 1.248 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.392 5.208 1.714 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.433 5.497 2.965 0.00 0.00 O+0 HETATM 49 N UNK 0 -5.584 4.969 0.993 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.625 4.150 -0.195 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.334 4.974 -1.244 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.470 4.331 -2.470 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.085 2.795 0.015 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.200 1.869 -0.206 0.00 0.00 O+0 HETATM 55 N UNK 0 -7.335 2.296 0.423 0.00 0.00 N+0 HETATM 56 C UNK 0 -8.633 2.580 -0.222 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.545 2.967 0.863 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.941 3.348 0.573 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.940 4.543 -0.387 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.929 2.338 0.195 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.982 1.610 -1.241 0.00 0.00 C+0 HETATM 62 O UNK 0 -9.658 2.149 -2.232 0.00 0.00 O+0 HETATM 63 N UNK 0 -8.769 0.244 -1.420 0.00 0.00 N+0 HETATM 64 C UNK 0 -9.246 -0.960 -0.818 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.747 -1.205 -1.011 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.025 -1.308 -2.381 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.893 -1.198 0.591 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.332 -0.320 1.401 0.00 0.00 O+0 HETATM 69 N UNK 0 -8.151 -2.259 1.131 0.00 0.00 N+0 HETATM 70 C UNK 0 -7.188 -3.134 0.494 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.835 -4.397 0.088 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.441 -5.265 1.137 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.996 -6.539 0.430 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.684 -4.634 1.728 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.000 -3.312 1.419 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.846 -2.221 2.135 0.00 0.00 O+0 HETATM 77 N UNK 0 -5.121 -4.316 1.649 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.913 -4.877 1.141 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.008 -5.757 -0.055 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.933 -6.909 0.240 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.311 -5.144 -1.361 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.326 -6.299 -2.392 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.789 -3.874 0.985 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.767 -3.035 1.970 0.00 0.00 O+0 HETATM 85 N UNK 0 -1.860 -3.780 -0.027 0.00 0.00 N+0 HETATM 86 C UNK 0 -0.796 -4.644 -0.451 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.304 -5.590 0.548 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.776 -5.633 1.694 0.00 0.00 O+0 HETATM 89 O UNK 0 0.737 -6.491 0.248 0.00 0.00 O+0 HETATM 90 C UNK 0 0.430 -3.793 -0.823 0.00 0.00 C+0 HETATM 91 C UNK 0 0.194 -2.855 -1.916 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.178 -3.316 -3.040 0.00 0.00 O+0 HETATM 93 O UNK 0 0.350 -1.471 -1.823 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.241 -0.660 -0.878 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.573 -0.171 -1.482 0.00 0.00 C+0 HETATM 96 H UNK 0 18.491 2.029 -0.126 0.00 0.00 H+0 HETATM 97 H UNK 0 17.444 3.018 0.978 0.00 0.00 H+0 HETATM 98 H UNK 0 18.164 1.486 1.537 0.00 0.00 H+0 HETATM 99 H UNK 0 15.805 1.096 0.893 0.00 0.00 H+0 HETATM 100 H UNK 0 16.107 1.843 -0.728 0.00 0.00 H+0 HETATM 101 H UNK 0 17.431 -0.687 0.419 0.00 0.00 H+0 HETATM 102 H UNK 0 17.793 0.075 -1.218 0.00 0.00 H+0 HETATM 103 H UNK 0 15.440 -0.396 -1.843 0.00 0.00 H+0 HETATM 104 H UNK 0 16.274 -1.906 -1.398 0.00 0.00 H+0 HETATM 105 H UNK 0 14.448 -0.305 0.456 0.00 0.00 H+0 HETATM 106 H UNK 0 15.428 -1.778 0.919 0.00 0.00 H+0 HETATM 107 H UNK 0 14.313 -2.998 -0.948 0.00 0.00 H+0 HETATM 108 H UNK 0 13.111 -2.483 0.361 0.00 0.00 H+0 HETATM 109 H UNK 0 12.582 -0.428 -1.077 0.00 0.00 H+0 HETATM 110 H UNK 0 13.651 -1.088 -2.317 0.00 0.00 H+0 HETATM 111 H UNK 0 11.634 -2.918 -0.992 0.00 0.00 H+0 HETATM 112 H UNK 0 13.233 -3.158 -3.230 0.00 0.00 H+0 HETATM 113 H UNK 0 9.980 -2.557 -2.860 0.00 0.00 H+0 HETATM 114 H UNK 0 10.705 -0.961 -3.158 0.00 0.00 H+0 HETATM 115 H UNK 0 7.904 -1.398 -2.027 0.00 0.00 H+0 HETATM 116 H UNK 0 8.412 -0.202 0.681 0.00 0.00 H+0 HETATM 117 H UNK 0 6.694 -2.531 -0.139 0.00 0.00 H+0 HETATM 118 H UNK 0 6.626 -1.774 1.500 0.00 0.00 H+0 HETATM 119 H UNK 0 9.079 -3.081 0.169 0.00 0.00 H+0 HETATM 120 H UNK 0 8.674 -4.510 2.319 0.00 0.00 H+0 HETATM 121 H UNK 0 6.927 -4.062 2.020 0.00 0.00 H+0 HETATM 122 H UNK 0 7.912 -4.963 0.772 0.00 0.00 H+0 HETATM 123 H UNK 0 8.936 -1.115 2.274 0.00 0.00 H+0 HETATM 124 H UNK 0 8.901 -2.679 3.149 0.00 0.00 H+0 HETATM 125 H UNK 0 10.247 -2.374 2.018 0.00 0.00 H+0 HETATM 126 H UNK 0 5.563 -0.253 1.419 0.00 0.00 H+0 HETATM 127 H UNK 0 4.466 1.745 -0.487 0.00 0.00 H+0 HETATM 128 H UNK 0 4.604 2.154 1.944 0.00 0.00 H+0 HETATM 129 H UNK 0 2.881 2.160 1.367 0.00 0.00 H+0 HETATM 130 H UNK 0 2.041 -1.029 2.697 0.00 0.00 H+0 HETATM 131 H UNK 0 1.833 -0.506 -1.624 0.00 0.00 H+0 HETATM 132 H UNK 0 0.336 1.260 -1.535 0.00 0.00 H+0 HETATM 133 H UNK 0 0.765 2.542 2.142 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.038 3.725 -0.005 0.00 0.00 H+0 HETATM 135 H UNK 0 0.561 5.736 0.209 0.00 0.00 H+0 HETATM 136 H UNK 0 1.605 4.721 1.228 0.00 0.00 H+0 HETATM 137 H UNK 0 1.988 3.171 -0.607 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.248 3.530 -1.854 0.00 0.00 H+0 HETATM 139 H UNK 0 1.257 3.736 -2.908 0.00 0.00 H+0 HETATM 140 H UNK 0 0.376 5.122 -2.268 0.00 0.00 H+0 HETATM 141 H UNK 0 3.687 4.799 -0.741 0.00 0.00 H+0 HETATM 142 H UNK 0 2.543 6.138 -0.936 0.00 0.00 H+0 HETATM 143 H UNK 0 2.872 5.074 -2.324 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.270 5.736 2.973 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.923 4.173 0.508 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.721 5.989 -0.296 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.395 6.195 -0.795 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.805 7.721 1.359 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.969 8.290 -1.408 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.517 9.591 -0.250 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.277 8.349 -0.848 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.140 9.204 0.955 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.897 8.129 2.373 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.789 7.562 0.849 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.496 5.391 1.305 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.558 4.093 -0.588 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.205 5.530 -0.896 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.599 5.815 -1.492 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.098 3.425 -2.421 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.421 1.654 1.243 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.399 3.585 -0.735 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.084 3.928 1.298 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.465 2.303 1.785 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.329 3.787 1.575 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.580 5.380 -0.005 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.187 4.253 -1.421 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.910 5.010 -0.435 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.959 2.792 0.398 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.945 2.140 -0.875 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.938 1.432 0.846 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.070 0.002 -2.250 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.832 -1.874 -1.391 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.345 -0.396 -0.545 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.061 -2.139 -0.535 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.573 -0.531 -2.805 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.290 -2.464 2.167 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.823 -2.652 -0.461 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.678 -4.093 -0.637 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.235 -5.075 -0.555 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.672 -5.529 1.872 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.129 -7.231 0.394 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.186 -6.234 -0.622 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.848 -6.922 0.979 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.986 -3.764 1.152 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.552 -5.344 1.688 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.518 -4.336 2.782 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.401 -4.905 2.576 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.443 -5.576 1.929 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.984 -6.303 -0.177 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.431 -7.883 0.130 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.814 -6.961 -0.444 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.356 -6.845 1.275 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.415 -4.518 -1.742 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.221 -4.585 -1.437 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.414 -6.897 -2.114 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.250 -6.865 -2.370 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.082 -5.888 -3.398 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.930 -2.885 -0.621 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.143 -5.132 -1.393 0.00 0.00 H+0 HETATM 200 H UNK 0 1.688 -6.349 0.587 0.00 0.00 H+0 HETATM 201 H UNK 0 1.268 -4.484 -1.137 0.00 0.00 H+0 HETATM 202 H UNK 0 0.764 -3.334 0.119 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.498 -1.064 0.085 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.652 0.928 -1.450 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.661 -0.508 -2.548 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.447 -0.597 -0.974 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 101 102 CONECT 4 3 5 103 104 CONECT 5 4 6 105 106 CONECT 6 5 7 107 108 CONECT 7 6 8 109 110 CONECT 8 7 9 10 111 CONECT 9 8 112 CONECT 10 8 11 113 114 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 115 CONECT 14 13 15 19 116 CONECT 15 14 16 117 118 CONECT 16 15 17 18 119 CONECT 17 16 120 121 122 CONECT 18 16 123 124 125 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 126 CONECT 22 21 23 27 127 CONECT 23 22 24 128 129 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 130 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 131 CONECT 30 29 31 94 132 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 133 CONECT 34 33 35 39 134 CONECT 35 34 36 135 136 CONECT 36 35 37 38 137 CONECT 37 36 138 139 140 CONECT 38 36 141 142 143 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 144 CONECT 42 41 43 47 145 CONECT 43 42 44 146 147 CONECT 44 43 45 46 148 CONECT 45 44 149 150 151 CONECT 46 44 152 153 154 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 155 CONECT 50 49 51 53 156 CONECT 51 50 52 157 158 CONECT 52 51 159 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 160 CONECT 56 55 57 61 161 CONECT 57 56 58 162 163 CONECT 58 57 59 60 164 CONECT 59 58 165 166 167 CONECT 60 58 168 169 170 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 171 CONECT 64 63 65 67 172 CONECT 65 64 66 173 174 CONECT 66 65 175 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 176 CONECT 70 69 71 75 177 CONECT 71 70 72 178 179 CONECT 72 71 73 74 180 CONECT 73 72 181 182 183 CONECT 74 72 184 185 186 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 78 187 CONECT 78 77 79 83 188 CONECT 79 78 80 81 189 CONECT 80 79 190 191 192 CONECT 81 79 82 193 194 CONECT 82 81 195 196 197 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 198 CONECT 86 85 87 90 199 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 200 CONECT 90 86 91 201 202 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 30 203 CONECT 95 94 204 205 206 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 9 CONECT 113 10 CONECT 114 10 CONECT 115 13 CONECT 116 14 CONECT 117 15 CONECT 118 15 CONECT 119 16 CONECT 120 17 CONECT 121 17 CONECT 122 17 CONECT 123 18 CONECT 124 18 CONECT 125 18 CONECT 126 21 CONECT 127 22 CONECT 128 23 CONECT 129 23 CONECT 130 26 CONECT 131 29 CONECT 132 30 CONECT 133 33 CONECT 134 34 CONECT 135 35 CONECT 136 35 CONECT 137 36 CONECT 138 37 CONECT 139 37 CONECT 140 37 CONECT 141 38 CONECT 142 38 CONECT 143 38 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 45 CONECT 150 45 CONECT 151 45 CONECT 152 46 CONECT 153 46 CONECT 154 46 CONECT 155 49 CONECT 156 50 CONECT 157 51 CONECT 158 51 CONECT 159 52 CONECT 160 55 CONECT 161 56 CONECT 162 57 CONECT 163 57 CONECT 164 58 CONECT 165 59 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 60 CONECT 170 60 CONECT 171 63 CONECT 172 64 CONECT 173 65 CONECT 174 65 CONECT 175 66 CONECT 176 69 CONECT 177 70 CONECT 178 71 CONECT 179 71 CONECT 180 72 CONECT 181 73 CONECT 182 73 CONECT 183 73 CONECT 184 74 CONECT 185 74 CONECT 186 74 CONECT 187 77 CONECT 188 78 CONECT 189 79 CONECT 190 80 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 81 CONECT 195 82 CONECT 196 82 CONECT 197 82 CONECT 198 85 CONECT 199 86 CONECT 200 89 CONECT 201 90 CONECT 202 90 CONECT 203 94 CONECT 204 95 CONECT 205 95 CONECT 206 95 MASTER 0 0 0 0 0 0 0 0 206 0 412 0 END SMILES for NP0001697 (Pholipeptin)[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(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])[H])C([H])([H])C([H])(C([H])([H])[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)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[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001697 (Pholipeptin)InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,52-,53-/m0/s1 3D Structure for NP0001697 (Pholipeptin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H111N11O20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1354.6490 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1353.80069 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S,7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(2R)-3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S,7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[(2R)-3-carboxy-2-[(2R)-2-(3-hydroxydecanamido)-4-methylpentanamido]propanamido]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(O)CC(=O)N[C@H](CC(C)C)C(=O)NC(CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CC(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39?,40+,41+,42+,43+,44+,45?,46?,47+,48+,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FIDWFJZZQLPPLI-FRYCLEKBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007698 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8900476 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10725143 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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