Showing NP-Card for Jagaricin (NP0011269)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:01:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jagaricin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jagaricin is found in Janthinobacterium agaricidamnosum. Jagaricin was first documented in 2012 (PMID: 23161559). Based on a literature review very few articles have been published on (3S)-N-[(1Z)-1-{[(3R,6S,12R,15E,18R,21R,24S,25R)-15-ethylidene-5,8,11,14,17,20,23-heptahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-25-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-3-hydroxytetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011269 (Jagaricin)
Mrv1652307012121373D
168170 0 0 0 0 999 V2000
4.3888 -1.3613 4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -1.2982 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -1.5372 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -1.8393 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -0.9309 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 0.1134 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -1.3072 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0310 -0.0904 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8557 0.9336 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -0.3153 0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0968 -0.7222 1.4117 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5076 -0.9940 1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5760 -0.0020 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7796 0.6975 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9536 1.6825 0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2028 0.9313 0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5574 -0.1441 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7925 0.3689 -1.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9374 1.3619 -1.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1540 1.8555 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -1.5331 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -1.7817 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2667 0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2629 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0112 0.1025 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.7061 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.9374 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.8684 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4758 1.5998 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7581 2.9230 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 1.6113 -2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.4663 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.3263 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.1264 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 3.3233 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6619 4.5044 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0375 5.8112 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 6.4052 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 7.6435 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 8.3061 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 9.5279 -1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 7.7229 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 6.5059 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4165 3.0900 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 2.2986 -1.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 3.5202 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 3.3504 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9676 4.2661 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5384 4.1809 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7456 2.3003 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 2.6869 3.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6000 0.9250 2.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4616 0.0269 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9246 0.4193 1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6292 -0.6879 0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0646 -0.4221 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9547 -1.3699 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5265 0.6457 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4038 -1.3234 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1583 -1.5082 3.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5669 -2.3498 1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3809 -2.5495 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2323 -1.7721 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -1.0068 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 -1.8287 -1.7399 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4174 -3.0370 -2.4158 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3994 -3.1916 -3.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8269 -3.1677 -3.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 -4.3360 -4.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 -2.9474 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -1.9245 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -3.8293 -2.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -4.2333 -1.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4531 -5.7175 -1.4076 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7138 -6.0472 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -6.1172 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -6.4447 1.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -6.5670 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -6.3320 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 -3.3930 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 -3.6966 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -2.3578 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -2.3235 0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4937 -2.5864 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -1.2045 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -2.3222 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -0.5832 3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -1.0665 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 -2.7123 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 -1.6354 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 -2.1331 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 0.2284 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 0.5831 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8793 0.6053 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5840 -1.1251 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -1.7166 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7429 0.0295 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5621 -1.5525 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8013 -1.8720 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5442 -0.5870 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5723 0.7093 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9544 0.0312 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8692 1.3294 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9988 2.1636 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7185 2.4691 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0729 1.6734 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1546 0.4901 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4714 -0.6444 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7457 -0.8885 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8628 0.8185 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0733 -0.4880 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8685 0.7982 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7759 2.2386 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6187 2.7937 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7946 1.0658 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2273 2.0123 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -1.0332 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 -1.6232 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 1.8972 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -0.1471 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.9577 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 3.6507 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 2.9075 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 3.3117 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 1.8266 -3.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 1.6960 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 3.5700 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 4.4993 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 4.3671 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8851 5.9697 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5386 8.1153 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6525 9.4973 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 8.2310 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 6.0599 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 4.0867 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2700 5.0990 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8219 4.5714 3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8762 3.1538 3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4212 4.8379 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 0.4919 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1631 -0.0157 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3375 0.5582 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1060 1.3571 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4463 -1.6421 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1215 -0.7269 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2812 -2.1746 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2648 -1.2564 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1006 -2.9476 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3266 -2.3765 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1965 -3.6473 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7057 -0.9081 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 -3.9287 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2568 -2.3314 -4.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4943 -3.4820 -3.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1390 -2.1585 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0319 -3.8878 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3365 -4.2282 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -4.2773 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 -4.1110 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -6.2679 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -6.0338 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 -5.9489 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -6.8204 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -6.3504 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1538 -3.4962 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 -1.7380 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -2.9705 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 16 1 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 2 0 0 0 0
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24 25 1 0 0 0 0
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83 24 1 0 0 0 0
43 37 1 0 0 0 0
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1 85 1 0 0 0 0
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2 88 1 0 0 0 0
4 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
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23117 1 0 0 0 0
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27119 1 0 0 0 0
28120 1 6 0 0 0
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84168 1 0 0 0 0
M END
3D MOL for NP0011269 (Jagaricin)
RDKit 3D
168170 0 0 0 0 0 0 0 0999 V2000
4.3888 -1.3613 4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -1.2982 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -1.5372 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -1.8393 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -0.9309 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 0.1134 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -1.3072 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0310 -0.0904 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8557 0.9336 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -0.3153 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.7222 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5076 -0.9940 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5760 -0.0020 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7796 0.6975 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9536 1.6825 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2028 0.9313 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5574 -0.1441 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7925 0.3689 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9374 1.3619 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1540 1.8555 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -1.5331 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -1.7817 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2667 0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2629 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0112 0.1025 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.7061 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.9374 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.8684 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4758 1.5998 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7581 2.9230 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 1.6113 -2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.4663 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.3263 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.1264 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 3.3233 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
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12 13 1 0
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84167 1 0
84168 1 0
M END
3D SDF for NP0011269 (Jagaricin)
Mrv1652307012121373D
168170 0 0 0 0 999 V2000
4.3888 -1.3613 4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -1.2982 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -1.5372 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -1.8393 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -0.9309 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 0.1134 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -1.3072 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0310 -0.0904 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8557 0.9336 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -0.3153 0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0968 -0.7222 1.4117 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5076 -0.9940 1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5760 -0.0020 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7796 0.6975 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9536 1.6825 0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2028 0.9313 0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5574 -0.1441 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7925 0.3689 -1.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9374 1.3619 -1.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1540 1.8555 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -1.5331 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -1.7817 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2667 0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2629 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0112 0.1025 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.7061 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.9374 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.8684 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4758 1.5998 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7581 2.9230 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2952 1.4663 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4989 2.1264 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6619 4.5044 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0375 5.8112 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 6.4052 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2617 6.5059 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5849 2.2986 -1.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 3.5202 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 3.3504 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9676 4.2661 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5384 4.1809 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5472 2.6869 3.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6000 0.9250 2.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4616 0.0269 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.2323 -1.7721 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -1.0068 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3994 -3.1916 -3.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.8963 -1.9245 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3085 -4.2333 -1.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4937 -2.5864 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -1.2045 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -2.3222 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -0.5832 3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -1.0665 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 -2.7123 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 -1.6354 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 -2.1331 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 0.2284 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 0.5831 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8793 0.6053 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5840 -1.1251 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -1.7166 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7429 0.0295 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5621 -1.5525 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8013 -1.8720 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5442 -0.5870 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5723 0.7093 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9544 0.0312 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8692 1.3294 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9988 2.1636 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7185 2.4691 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0729 1.6734 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1546 0.4901 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4714 -0.6444 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7457 -0.8885 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8628 0.8185 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0733 -0.4880 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8685 0.7982 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7759 2.2386 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6187 2.7937 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7946 1.0658 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2273 2.0123 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -1.0332 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 -1.6232 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 1.8972 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -0.1471 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 0.9577 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 3.6507 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 2.9075 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 3.3117 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 1.8266 -3.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 1.6960 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 3.5700 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 4.4993 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 4.3671 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8851 5.9697 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5386 8.1153 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6525 9.4973 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 8.2310 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 6.0599 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2860 4.0867 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2700 5.0990 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8219 4.5714 3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8762 3.1538 3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4212 4.8379 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 0.4919 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1631 -0.0157 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3375 0.5582 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1060 1.3571 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4463 -1.6421 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1215 -0.7269 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2812 -2.1746 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2648 -1.2564 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1006 -2.9476 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3266 -2.3765 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1965 -3.6473 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7057 -0.9081 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 -3.9287 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2568 -2.3314 -4.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4943 -3.4820 -3.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1390 -2.1585 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0319 -3.8878 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3365 -4.2282 -4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -4.2773 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 -4.1110 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -6.2679 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -6.0338 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 -5.9489 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -6.8204 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -6.3504 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -3.3092 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 -3.4962 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 -1.7380 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -2.9705 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 2 0 0 0 0
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24 25 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
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28 32 1 0 0 0 0
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35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 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 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
73 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 24 1 0 0 0 0
43 37 1 0 0 0 0
79 75 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
8 92 1 6 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
27119 1 0 0 0 0
28120 1 6 0 0 0
29121 1 6 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
34126 1 0 0 0 0
35127 1 6 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
46135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
52140 1 0 0 0 0
53141 1 6 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
61148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 1 0 0 0
67153 1 6 0 0 0
68154 1 0 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
69157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 6 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
76162 1 0 0 0 0
78163 1 0 0 0 0
79164 1 0 0 0 0
83165 1 6 0 0 0
84166 1 0 0 0 0
84167 1 0 0 0 0
84168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011269
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])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])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)/b38-8-,39-9+/t31-,32-,33+,37-,40+,41+,42+,46-,47+,48-/m0/s1
> <INCHI_KEY>
GXSYDPCLPOIUNM-SDNZGRCJSA-N
> <FORMULA>
C56H84N12O16
> <MOLECULAR_WEIGHT>
1181.356
> <EXACT_MASS>
1180.612824673
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
125.43258986935527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-N-[(1Z)-1-{[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
-2.380600790000001
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.128900976560416
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49320677897085
> <JCHEM_PKA_STRONGEST_BASIC>
6.741885014585625
> <JCHEM_POLAR_SURFACE_AREA>
440.88999999999993
> <JCHEM_REFRACTIVITY>
303.93430000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-[(1Z)-1-{[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011269 (Jagaricin)
RDKit 3D
168170 0 0 0 0 0 0 0 0999 V2000
4.3888 -1.3613 4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -1.2982 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -1.5372 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -1.8393 1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -0.9309 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 0.1134 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -1.3072 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0310 -0.0904 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8557 0.9336 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5507 -0.3153 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.7222 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5076 -0.9940 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5760 -0.0020 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7796 0.6975 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9536 1.6825 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2028 0.9313 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5574 -0.1441 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7925 0.3689 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9374 1.3619 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1540 1.8555 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -1.5331 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -1.7817 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2667 0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2629 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0112 0.1025 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.7061 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.9374 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.8684 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4758 1.5998 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7581 2.9230 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 1.6113 -2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.4663 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.3263 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.1264 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 3.3233 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6619 4.5044 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 5.8112 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 6.4052 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 7.6435 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 8.3061 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 9.5279 -1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 7.7229 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 6.5059 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4165 3.0900 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 2.2986 -1.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 3.5202 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 3.3504 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9676 4.2661 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5384 4.1809 3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7456 2.3003 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 2.6869 3.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6000 0.9250 2.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4616 0.0269 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9246 0.4193 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6292 -0.6879 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0646 -0.4221 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9547 -1.3699 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5265 0.6457 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4038 -1.3234 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1583 -1.5082 3.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5669 -2.3498 1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3809 -2.5495 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2323 -1.7721 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -1.0068 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 -1.8287 -1.7399 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4174 -3.0370 -2.4158 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3994 -3.1916 -3.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8269 -3.1677 -3.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 -4.3360 -4.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 -2.9474 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -1.9245 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -3.8293 -2.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -4.2333 -1.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4531 -5.7175 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 -6.0472 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -6.1172 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -6.4447 1.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -6.5670 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -6.3320 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 -3.3930 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 -3.6966 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -2.3578 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -2.3235 0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4937 -2.5864 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -1.2045 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -2.3222 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -0.5832 3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -1.0665 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 -2.7123 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 -1.6354 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 -2.1331 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 0.2284 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 0.5831 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8793 0.6053 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5840 -1.1251 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -1.7166 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7429 0.0295 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5621 -1.5525 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8013 -1.8720 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5442 -0.5870 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5723 0.7093 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9544 0.0312 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8692 1.3294 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9988 2.1636 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7185 2.4691 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0729 1.6734 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1546 0.4901 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4714 -0.6444 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7457 -0.8885 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8628 0.8185 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0733 -0.4880 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8685 0.7982 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7759 2.2386 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6187 2.7937 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7946 1.0658 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2273 2.0123 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5241 -2.9705 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0
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84168 1 0
M END
PDB for NP0011269 (Jagaricin)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 4.389 -1.361 4.222 0.00 0.00 C+0 HETATM 2 C UNK 0 3.345 -1.298 3.170 0.00 0.00 C+0 HETATM 3 C UNK 0 3.687 -1.537 1.908 0.00 0.00 C+0 HETATM 4 N UNK 0 5.079 -1.839 1.716 0.00 0.00 N+0 HETATM 5 C UNK 0 5.866 -0.931 0.970 0.00 0.00 C+0 HETATM 6 O UNK 0 5.444 0.113 0.459 0.00 0.00 O+0 HETATM 7 C UNK 0 7.323 -1.307 0.823 0.00 0.00 C+0 HETATM 8 C UNK 0 8.031 -0.090 0.326 0.00 0.00 C+0 HETATM 9 O UNK 0 7.856 0.934 1.260 0.00 0.00 O+0 HETATM 10 C UNK 0 9.551 -0.315 0.110 0.00 0.00 C+0 HETATM 11 C UNK 0 10.097 -0.722 1.412 0.00 0.00 C+0 HETATM 12 C UNK 0 11.508 -0.994 1.640 0.00 0.00 C+0 HETATM 13 C UNK 0 12.576 -0.002 1.580 0.00 0.00 C+0 HETATM 14 C UNK 0 12.780 0.698 0.301 0.00 0.00 C+0 HETATM 15 C UNK 0 13.954 1.683 0.358 0.00 0.00 C+0 HETATM 16 C UNK 0 15.203 0.931 0.686 0.00 0.00 C+0 HETATM 17 C UNK 0 15.557 -0.144 -0.292 0.00 0.00 C+0 HETATM 18 C UNK 0 15.793 0.369 -1.686 0.00 0.00 C+0 HETATM 19 C UNK 0 16.937 1.362 -1.721 0.00 0.00 C+0 HETATM 20 C UNK 0 17.154 1.855 -3.135 0.00 0.00 C+0 HETATM 21 C UNK 0 2.769 -1.533 0.791 0.00 0.00 C+0 HETATM 22 O UNK 0 3.225 -1.782 -0.346 0.00 0.00 O+0 HETATM 23 N UNK 0 1.426 -1.267 0.976 0.00 0.00 N+0 HETATM 24 C UNK 0 0.389 -1.263 -0.103 0.00 0.00 C+0 HETATM 25 C UNK 0 0.011 0.103 -0.414 0.00 0.00 C+0 HETATM 26 O UNK 0 1.067 0.706 -0.954 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.064 0.937 -0.321 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.459 0.868 -0.747 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.476 1.600 -2.084 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.758 2.923 -1.996 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.674 1.611 -2.726 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.295 1.466 0.307 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.752 1.326 1.499 0.00 0.00 O+0 HETATM 34 N UNK 0 -4.499 2.126 0.337 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.986 3.323 -0.317 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.662 4.504 0.566 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.037 5.811 0.028 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.209 6.405 0.394 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.623 7.644 -0.111 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.804 8.306 -1.030 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.115 9.528 -1.588 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.608 7.723 -1.416 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.262 6.506 -0.883 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.417 3.090 -0.583 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.585 2.299 -1.609 0.00 0.00 O+0 HETATM 46 N UNK 0 -7.587 3.520 0.008 0.00 0.00 N+0 HETATM 47 C UNK 0 -8.082 3.350 1.336 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.968 4.266 1.796 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.538 4.181 3.162 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.746 2.300 2.255 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.547 2.687 3.473 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.600 0.925 2.034 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.462 0.027 1.344 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.925 0.419 1.334 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.629 -0.688 0.550 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.065 -0.422 0.459 0.00 0.00 C+0 HETATM 57 N UNK 0 -12.955 -1.370 -0.148 0.00 0.00 N+0 HETATM 58 O UNK 0 -12.527 0.646 0.916 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.404 -1.323 2.007 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.158 -1.508 3.024 0.00 0.00 O+0 HETATM 61 N UNK 0 -7.567 -2.350 1.544 0.00 0.00 N+0 HETATM 62 C UNK 0 -7.381 -2.550 0.135 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.232 -1.772 -0.402 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.639 -1.007 0.447 0.00 0.00 O+0 HETATM 65 N UNK 0 -5.778 -1.829 -1.740 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.417 -3.037 -2.416 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.399 -3.192 -3.594 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.827 -3.168 -3.158 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.145 -4.336 -4.321 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.064 -2.947 -3.032 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.896 -1.925 -3.792 0.00 0.00 O+0 HETATM 72 N UNK 0 -2.991 -3.829 -2.877 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.309 -4.233 -1.672 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.453 -5.718 -1.408 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.714 -6.047 -0.168 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.142 -6.117 1.136 0.00 0.00 C+0 HETATM 77 N UNK 0 -1.061 -6.445 1.903 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.014 -6.567 1.071 0.00 0.00 C+0 HETATM 79 N UNK 0 -0.384 -6.332 -0.184 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.646 -3.393 -0.500 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.704 -3.697 0.117 0.00 0.00 O+0 HETATM 82 O UNK 0 -1.838 -2.358 -0.135 0.00 0.00 O+0 HETATM 83 C UNK 0 -0.530 -2.324 0.234 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.494 -2.586 1.755 0.00 0.00 C+0 HETATM 85 H UNK 0 3.991 -1.204 5.229 0.00 0.00 H+0 HETATM 86 H UNK 0 4.952 -2.322 4.224 0.00 0.00 H+0 HETATM 87 H UNK 0 5.151 -0.583 3.951 0.00 0.00 H+0 HETATM 88 H UNK 0 2.338 -1.067 3.396 0.00 0.00 H+0 HETATM 89 H UNK 0 5.494 -2.712 2.121 0.00 0.00 H+0 HETATM 90 H UNK 0 7.650 -1.635 1.841 0.00 0.00 H+0 HETATM 91 H UNK 0 7.461 -2.133 0.129 0.00 0.00 H+0 HETATM 92 H UNK 0 7.571 0.228 -0.622 0.00 0.00 H+0 HETATM 93 H UNK 0 7.471 0.583 2.115 0.00 0.00 H+0 HETATM 94 H UNK 0 9.879 0.605 -0.353 0.00 0.00 H+0 HETATM 95 H UNK 0 9.584 -1.125 -0.657 0.00 0.00 H+0 HETATM 96 H UNK 0 9.558 -1.717 1.664 0.00 0.00 H+0 HETATM 97 H UNK 0 9.743 0.030 2.182 0.00 0.00 H+0 HETATM 98 H UNK 0 11.562 -1.553 2.647 0.00 0.00 H+0 HETATM 99 H UNK 0 11.801 -1.872 0.935 0.00 0.00 H+0 HETATM 100 H UNK 0 13.544 -0.587 1.792 0.00 0.00 H+0 HETATM 101 H UNK 0 12.572 0.709 2.463 0.00 0.00 H+0 HETATM 102 H UNK 0 12.954 0.031 -0.554 0.00 0.00 H+0 HETATM 103 H UNK 0 11.869 1.329 0.052 0.00 0.00 H+0 HETATM 104 H UNK 0 13.999 2.164 -0.632 0.00 0.00 H+0 HETATM 105 H UNK 0 13.719 2.469 1.086 0.00 0.00 H+0 HETATM 106 H UNK 0 16.073 1.673 0.781 0.00 0.00 H+0 HETATM 107 H UNK 0 15.155 0.490 1.700 0.00 0.00 H+0 HETATM 108 H UNK 0 16.471 -0.644 0.100 0.00 0.00 H+0 HETATM 109 H UNK 0 14.746 -0.889 -0.326 0.00 0.00 H+0 HETATM 110 H UNK 0 14.863 0.819 -2.097 0.00 0.00 H+0 HETATM 111 H UNK 0 16.073 -0.488 -2.325 0.00 0.00 H+0 HETATM 112 H UNK 0 17.869 0.798 -1.437 0.00 0.00 H+0 HETATM 113 H UNK 0 16.776 2.239 -1.080 0.00 0.00 H+0 HETATM 114 H UNK 0 16.619 2.794 -3.361 0.00 0.00 H+0 HETATM 115 H UNK 0 16.795 1.066 -3.824 0.00 0.00 H+0 HETATM 116 H UNK 0 18.227 2.012 -3.367 0.00 0.00 H+0 HETATM 117 H UNK 0 1.036 -1.033 1.930 0.00 0.00 H+0 HETATM 118 H UNK 0 1.017 -1.623 -0.996 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.899 1.897 0.168 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.793 -0.147 -1.037 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.798 0.958 -2.727 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.326 3.651 -2.631 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.729 2.908 -2.354 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.867 3.312 -0.943 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.486 1.827 -3.692 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.258 1.696 0.979 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.439 3.570 -1.261 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.534 4.499 0.647 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.002 4.367 1.620 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.885 5.970 1.109 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.539 8.115 0.171 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.652 9.497 -2.463 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.948 8.231 -2.139 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.337 6.060 -1.183 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.286 4.087 -0.615 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.270 5.099 1.140 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.822 4.571 3.944 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.876 3.154 3.410 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.421 4.838 3.225 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.707 0.492 2.453 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.163 -0.016 0.277 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.338 0.558 2.344 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.106 1.357 0.770 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.446 -1.642 1.084 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.121 -0.727 -0.457 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.281 -2.175 0.418 0.00 0.00 H+0 HETATM 147 H UNK 0 -13.265 -1.256 -1.130 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.101 -2.948 2.278 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.327 -2.377 -0.451 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.197 -3.647 0.003 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.706 -0.908 -2.250 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.575 -3.929 -1.811 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.257 -2.331 -4.302 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.494 -3.482 -3.987 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.139 -2.159 -2.827 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.032 -3.888 -2.335 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.337 -4.228 -4.904 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.587 -4.277 -3.766 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.185 -4.111 -1.808 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.998 -6.268 -2.250 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.518 -6.034 -1.360 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.144 -5.949 1.464 0.00 0.00 H+0 HETATM 163 H UNK 0 1.009 -6.820 1.337 0.00 0.00 H+0 HETATM 164 H UNK 0 0.210 -6.350 -1.057 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.075 -3.309 -0.152 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.154 -3.496 1.904 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.822 -1.738 2.340 0.00 0.00 H+0 HETATM 168 H UNK 0 0.524 -2.970 1.963 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 CONECT 3 2 4 21 CONECT 4 3 5 89 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 90 91 CONECT 8 7 9 10 92 CONECT 9 8 93 CONECT 10 8 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 100 101 CONECT 14 13 15 102 103 CONECT 15 14 16 104 105 CONECT 16 15 17 106 107 CONECT 17 16 18 108 109 CONECT 18 17 19 110 111 CONECT 19 18 20 112 113 CONECT 20 19 114 115 116 CONECT 21 3 22 23 CONECT 22 21 CONECT 23 21 24 117 CONECT 24 23 25 83 118 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 119 CONECT 28 27 29 32 120 CONECT 29 28 30 31 121 CONECT 30 29 122 123 124 CONECT 31 29 125 CONECT 32 28 33 34 CONECT 33 32 CONECT 34 32 35 126 CONECT 35 34 36 44 127 CONECT 36 35 37 128 129 CONECT 37 36 38 43 CONECT 38 37 39 130 CONECT 39 38 40 131 CONECT 40 39 41 42 CONECT 41 40 132 CONECT 42 40 43 133 CONECT 43 42 37 134 CONECT 44 35 45 46 CONECT 45 44 CONECT 46 44 47 135 CONECT 47 46 48 50 CONECT 48 47 49 136 CONECT 49 48 137 138 139 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 140 CONECT 53 52 54 59 141 CONECT 54 53 55 142 143 CONECT 55 54 56 144 145 CONECT 56 55 57 58 CONECT 57 56 146 147 CONECT 58 56 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 148 CONECT 62 61 63 149 150 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 151 CONECT 66 65 67 70 152 CONECT 67 66 68 69 153 CONECT 68 67 154 155 156 CONECT 69 67 157 CONECT 70 66 71 72 CONECT 71 70 CONECT 72 70 73 158 CONECT 73 72 74 80 159 CONECT 74 73 75 160 161 CONECT 75 74 76 79 CONECT 76 75 77 162 CONECT 77 76 78 CONECT 78 77 79 163 CONECT 79 78 75 164 CONECT 80 73 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 24 165 CONECT 84 83 166 167 168 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 7 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 16 CONECT 107 16 CONECT 108 17 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 19 CONECT 114 20 CONECT 115 20 CONECT 116 20 CONECT 117 23 CONECT 118 24 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 34 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 38 CONECT 131 39 CONECT 132 41 CONECT 133 42 CONECT 134 43 CONECT 135 46 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 49 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 57 CONECT 147 57 CONECT 148 61 CONECT 149 62 CONECT 150 62 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 68 CONECT 156 68 CONECT 157 69 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 76 CONECT 163 78 CONECT 164 79 CONECT 165 83 CONECT 166 84 CONECT 167 84 CONECT 168 84 MASTER 0 0 0 0 0 0 0 0 168 0 340 0 END SMILES for NP0011269 (Jagaricin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])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])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0011269 (Jagaricin)InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)/b38-8-,39-9+/t31-,32-,33+,37-,40+,41+,42+,46-,47+,48-/m0/s1 3D Structure for NP0011269 (Jagaricin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H84N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1181.3560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1180.61282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-N-[(1Z)-1-{[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-N-[(1Z)-1-{[(3R,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-6,21-bis[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-25-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@H](O)CC(=O)N\C(=C/C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC2=CN=CN2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@H](C)O)=C/C)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)/b38-8-,39-9+/t31-,32-,33+,37-,40+,41+,42+,46-,47+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXSYDPCLPOIUNM-SDNZGRCJSA-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 | NPA024818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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