Showing NP-Card for Loihichelin D (NP0008380)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:59:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008380 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loihichelin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R)-2-hydroxy-3-{[(1S)-2-hydroxy-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyacetamido)butyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxydodecylidene)amino]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Loihichelin D is found in Halomonas sp. LOB-5. Based on a literature review very few articles have been published on (2R,3R)-2-hydroxy-3-{[(1S)-2-hydroxy-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyacetamido)butyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxydodecylidene)amino]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008380 (Loihichelin D)
Mrv1652307012119553D
153153 0 0 0 0 999 V2000
-7.6455 -5.4430 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8105 -4.6772 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7627 -3.5303 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -2.8230 0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -2.6089 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -3.0955 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -1.7042 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2312 -0.3536 0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4790 -0.0091 -0.8980 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2740 1.2591 -1.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5856 1.1792 -0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6070 0.7318 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8304 1.5448 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8429 2.0743 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0380 1.4086 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2506 -1.4471 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -1.0112 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -0.8914 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -0.7129 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1188 -0.5814 -1.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9506 0.4521 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 0.5076 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2013 0.7769 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -0.0829 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 2.0784 0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0033 3.2305 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1488 3.2651 -1.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6682 4.4381 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 4.7347 -3.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 5.1196 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 2.1558 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 2.0596 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 1.8552 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 2.1797 0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8210 2.4514 -0.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9835 3.5149 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4139 1.1133 1.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 0.6740 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 1.2298 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -0.3630 1.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6046 -0.3779 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7671 0.3292 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 0.9866 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8512 0.3116 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8250 1.4399 -0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8601 1.5659 -1.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7637 0.4591 -1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8067 -0.0048 -0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4331 -0.5284 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6657 -0.9924 1.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4382 -2.0732 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6498 -2.4979 1.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6112 -1.3513 1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1401 -0.8003 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9871 -1.7667 1.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0939 -2.5639 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 -2.0392 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.7632 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.6246 3.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0129 -2.8323 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8574 -1.6997 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3164 -3.2636 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3991 -2.3719 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3873 -3.0897 1.5893 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8286 -3.6486 2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0916 -1.7278 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9165 -2.1518 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9449 -0.6341 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6811 0.0981 -1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8936 1.3275 -1.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.7152 2.3570 -0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9691 2.5919 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1263 1.9695 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.2759 2.6274 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9922 0.5803 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0299 -0.1471 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7972 -5.3738 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0013 -6.5374 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3597 -5.2948 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8302 -5.1045 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6552 -2.3630 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3152 -1.9663 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0984 -0.5578 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 0.3771 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 0.1755 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9659 -0.8451 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6679 2.0759 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3659 1.4888 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2723 0.3433 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9605 2.5388 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5164 1.3132 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3747 2.8596 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2493 -1.5649 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 -1.5493 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -0.4351 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 -1.5238 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 0.9035 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 1.2712 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 2.0105 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 3.1695 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 4.2091 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 3.5267 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 2.3709 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 4.5069 -3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 5.1700 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 2.2624 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 3.1120 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 2.9294 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 1.6323 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 4.0818 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 0.7441 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 -0.0747 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4577 -0.9280 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3607 0.5001 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3454 -0.6632 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2204 2.4111 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2524 1.3213 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4910 2.4834 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3748 1.9630 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2507 0.7097 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1498 -0.4677 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5306 0.8921 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4817 -0.7159 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0651 0.3232 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6348 -1.2834 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2652 -1.3189 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2603 -0.0694 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8011 -2.9850 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7863 -1.8317 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1684 -3.2695 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3099 -2.9512 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1414 -0.5180 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 -1.7521 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4288 -1.6072 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0409 -0.1778 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4081 -0.0897 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 -2.0346 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7095 -2.5398 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1458 -2.8453 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5608 -4.1438 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9078 -1.5685 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8583 -3.9010 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1747 -2.3365 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4640 -3.5828 3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0647 -0.3067 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7766 -0.5184 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9191 0.9505 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4437 1.6953 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8403 2.1506 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4829 3.3355 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8181 2.2147 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1892 3.6946 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0786 3.4859 -1.1621 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
40 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
3 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 69 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
4 81 1 0 0 0 0
7 82 1 1 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
12 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
16 93 1 0 0 0 0
19 94 1 6 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 0 0 0 0
25 99 1 1 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
31106 1 0 0 0 0
34107 1 1 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
40112 1 1 0 0 0
41113 1 0 0 0 0
44114 1 0 0 0 0
44115 1 0 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 6 0 0 0
56138 1 0 0 0 0
59139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 1 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 6 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
74153 1 0 0 0 0
M END
3D MOL for NP0008380 (Loihichelin D)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
-7.6455 -5.4430 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8105 -4.6772 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7627 -3.5303 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -2.8230 0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -2.6089 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -3.0955 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -1.7042 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2312 -0.3536 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 -0.0091 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2740 1.2591 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 1.1792 -0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6070 0.7318 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8304 1.5448 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8429 2.0743 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0380 1.4086 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2506 -1.4471 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -1.0112 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -0.8914 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -0.7129 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1188 -0.5814 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 0.4521 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 0.5076 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2013 0.7769 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -0.0829 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 2.0784 0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0033 3.2305 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 3.2651 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 4.4381 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 4.7347 -3.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 5.1196 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 2.1558 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 2.0596 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 1.8552 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 2.1797 0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8210 2.4514 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 3.5149 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4139 1.1133 1.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 0.6740 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 1.2298 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -0.3630 1.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6046 -0.3779 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7671 0.3292 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 0.9866 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8512 0.3116 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8250 1.4399 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 1.5659 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7637 0.4591 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8067 -0.0048 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4331 -0.5284 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008380 (Loihichelin D)
Mrv1652307012119553D
153153 0 0 0 0 999 V2000
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-12.8403 2.1506 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4829 3.3355 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8181 2.2147 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1892 3.6946 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0786 3.4859 -1.1621 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
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5 7 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
11 13 1 0 0 0 0
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13 15 2 0 0 0 0
7 16 1 0 0 0 0
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20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
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38 40 1 0 0 0 0
40 41 1 0 0 0 0
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42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
40 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
3 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 69 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
4 81 1 0 0 0 0
7 82 1 1 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
12 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
16 93 1 0 0 0 0
19 94 1 6 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 0 0 0 0
25 99 1 1 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
31106 1 0 0 0 0
34107 1 1 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
40112 1 1 0 0 0
41113 1 0 0 0 0
44114 1 0 0 0 0
44115 1 0 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 6 0 0 0
56138 1 0 0 0 0
59139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 1 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 6 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
74153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008380
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([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])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H77N11O19/c1-4-6-7-8-9-10-11-12-13-18-35(63)55-36(37(64)46(73)74)44(71)54-33(25-60)42(69)50-29(19-20-34(47)62)40(67)53-31(23-58)41(68)49-28(16-14-21-56(75)26(3)61)39(66)48-27(5-2)38(65)52-32(24-59)43(70)51-30-17-15-22-57(76)45(30)72/h5,28-33,36-37,58-60,64,75-76H,4,6-25H2,1-3H3,(H2,47,62)(H,48,66)(H,49,68)(H,50,69)(H,51,70)(H,52,65)(H,53,67)(H,54,71)(H,55,63)(H,73,74)/b27-5-/t28-,29-,30+,31+,32+,33-,36+,37+/m0/s1
> <INCHI_KEY>
OLNWXDSPIWDJOB-QWQUUMHVSA-N
> <FORMULA>
C46H77N11O19
> <MOLECULAR_WEIGHT>
1088.18
> <EXACT_MASS>
1087.539719303
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
112.6652782132057
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <ALOGPS_LOGP>
-0.07
> <JCHEM_LOGP>
-6.427445681666665
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.032244561136647
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5351465329999288
> <JCHEM_PKA_STRONGEST_BASIC>
-4.1546686440821015
> <JCHEM_POLAR_SURFACE_AREA>
475.18999999999994
> <JCHEM_REFRACTIVITY>
262.96410000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008380 (Loihichelin D)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
-7.6455 -5.4430 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8105 -4.6772 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7627 -3.5303 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -2.8230 0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -2.6089 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -3.0955 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -1.7042 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2312 -0.3536 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 -0.0091 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2740 1.2591 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 1.1792 -0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6070 0.7318 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8304 1.5448 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8429 2.0743 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0380 1.4086 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2506 -1.4471 -0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -1.0112 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -0.8914 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 -0.7129 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1188 -0.5814 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 0.4521 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 0.5076 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2013 0.7769 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -0.0829 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 2.0784 0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0033 3.2305 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 3.2651 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 4.4381 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 4.7347 -3.4651 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 5.1196 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 2.1558 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 2.0596 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 1.8552 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 2.1797 0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8210 2.4514 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 3.5149 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4139 1.1133 1.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 0.6740 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 1.2298 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -0.3630 1.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6046 -0.3779 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7671 0.3292 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 0.9866 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8512 0.3116 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8250 1.4399 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 1.5659 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7637 0.4591 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8067 -0.0048 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4331 -0.5284 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6657 -0.9924 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4382 -2.0732 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.6112 -1.3513 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1401 -0.8003 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9871 -1.7667 1.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0939 -2.5639 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 -2.0392 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.7632 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.6246 3.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0129 -2.8323 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3991 -2.3719 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3873 -3.0897 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9449 -0.6341 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6811 0.0981 -1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8936 1.3275 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7152 2.3570 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9691 2.5919 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1263 1.9695 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.2759 2.6274 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9922 0.5803 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0299 -0.1471 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8014 1.2712 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 2.0105 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 3.1695 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 4.2091 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 3.5267 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 2.3709 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 4.5069 -3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3562 2.2624 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 3.1120 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 2.9294 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 1.6323 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 4.0818 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 0.7441 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 -0.0747 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4577 -0.9280 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3607 0.5001 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3454 -0.6632 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2204 2.4111 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2524 1.3213 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4910 2.4834 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3748 1.9630 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2507 0.7097 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0651 0.3232 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6348 -1.2834 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2652 -1.3189 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2603 -0.0694 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8011 -2.9850 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7863 -1.8317 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1684 -3.2695 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6957 -2.0346 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7095 -2.5398 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1458 -2.8453 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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20 95 1 0
20 96 1 0
21 97 1 0
22 98 1 0
25 99 1 1
26100 1 0
26101 1 0
27102 1 0
27103 1 0
29104 1 0
29105 1 0
31106 1 0
34107 1 1
35108 1 0
35109 1 0
36110 1 0
37111 1 0
40112 1 1
41113 1 0
44114 1 0
44115 1 0
45116 1 0
45117 1 0
46118 1 0
46119 1 0
47120 1 0
47121 1 0
48122 1 0
48123 1 0
49124 1 0
49125 1 0
50126 1 0
50127 1 0
51128 1 0
51129 1 0
52130 1 0
52131 1 0
53132 1 0
53133 1 0
54134 1 0
54135 1 0
54136 1 0
55137 1 6
56138 1 0
59139 1 0
62140 1 0
63141 1 1
64142 1 0
64143 1 0
65144 1 0
68145 1 0
69146 1 6
70147 1 0
70148 1 0
71149 1 0
71150 1 0
72151 1 0
72152 1 0
74153 1 0
M END
PDB for NP0008380 (Loihichelin D)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 -7.646 -5.443 -0.937 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.810 -4.677 -0.474 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.763 -3.530 0.124 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.591 -2.823 0.425 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.382 -2.609 -0.225 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.086 -3.095 -1.325 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.412 -1.704 0.483 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.231 -0.354 0.534 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.479 -0.009 -0.898 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.274 1.259 -1.037 0.00 0.00 C+0 HETATM 11 N UNK 0 -8.586 1.179 -0.444 0.00 0.00 N+0 HETATM 12 O UNK 0 -9.607 0.732 -1.242 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.830 1.545 0.884 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.843 2.074 1.850 0.00 0.00 C+0 HETATM 15 O UNK 0 -10.038 1.409 1.311 0.00 0.00 O+0 HETATM 16 N UNK 0 -4.251 -1.447 -0.274 0.00 0.00 N+0 HETATM 17 C UNK 0 -3.015 -1.011 0.346 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.040 -0.891 1.598 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.819 -0.713 -0.462 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.119 -0.581 -1.948 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.951 0.452 -2.274 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.182 0.508 0.031 0.00 0.00 N+0 HETATM 23 C UNK 0 0.201 0.777 0.005 0.00 0.00 C+0 HETATM 24 O UNK 0 0.974 -0.083 -0.476 0.00 0.00 O+0 HETATM 25 C UNK 0 0.730 2.078 0.542 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.003 3.231 -0.098 0.00 0.00 C+0 HETATM 27 C UNK 0 0.149 3.265 -1.587 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.668 4.438 -2.085 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.587 4.735 -3.465 0.00 0.00 N+0 HETATM 30 O UNK 0 -1.381 5.120 -1.325 0.00 0.00 O+0 HETATM 31 N UNK 0 2.136 2.156 0.227 0.00 0.00 N+0 HETATM 32 C UNK 0 3.212 2.060 1.124 0.00 0.00 C+0 HETATM 33 O UNK 0 2.990 1.855 2.346 0.00 0.00 O+0 HETATM 34 C UNK 0 4.603 2.180 0.692 0.00 0.00 C+0 HETATM 35 C UNK 0 4.821 2.451 -0.760 0.00 0.00 C+0 HETATM 36 O UNK 0 3.983 3.515 -1.188 0.00 0.00 O+0 HETATM 37 N UNK 0 5.414 1.113 1.278 0.00 0.00 N+0 HETATM 38 C UNK 0 6.577 0.674 0.683 0.00 0.00 C+0 HETATM 39 O UNK 0 6.918 1.230 -0.423 0.00 0.00 O+0 HETATM 40 C UNK 0 7.483 -0.363 1.175 0.00 0.00 C+0 HETATM 41 N UNK 0 8.605 -0.378 0.187 0.00 0.00 N+0 HETATM 42 C UNK 0 9.767 0.329 0.463 0.00 0.00 C+0 HETATM 43 O UNK 0 10.001 0.987 1.495 0.00 0.00 O+0 HETATM 44 C UNK 0 10.851 0.312 -0.594 0.00 0.00 C+0 HETATM 45 C UNK 0 11.825 1.440 -0.239 0.00 0.00 C+0 HETATM 46 C UNK 0 12.860 1.566 -1.289 0.00 0.00 C+0 HETATM 47 C UNK 0 13.764 0.459 -1.580 0.00 0.00 C+0 HETATM 48 C UNK 0 14.807 -0.005 -0.648 0.00 0.00 C+0 HETATM 49 C UNK 0 14.433 -0.528 0.669 0.00 0.00 C+0 HETATM 50 C UNK 0 15.666 -0.992 1.465 0.00 0.00 C+0 HETATM 51 C UNK 0 16.438 -2.073 0.794 0.00 0.00 C+0 HETATM 52 C UNK 0 17.650 -2.498 1.619 0.00 0.00 C+0 HETATM 53 C UNK 0 18.611 -1.351 1.843 0.00 0.00 C+0 HETATM 54 C UNK 0 19.140 -0.800 0.551 0.00 0.00 C+0 HETATM 55 C UNK 0 6.987 -1.767 1.188 0.00 0.00 C+0 HETATM 56 O UNK 0 8.094 -2.564 1.598 0.00 0.00 O+0 HETATM 57 C UNK 0 5.931 -2.039 2.158 0.00 0.00 C+0 HETATM 58 O UNK 0 4.734 -1.763 1.933 0.00 0.00 O+0 HETATM 59 O UNK 0 6.197 -2.625 3.398 0.00 0.00 O+0 HETATM 60 C UNK 0 -10.013 -2.832 0.492 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.857 -1.700 1.093 0.00 0.00 O+0 HETATM 62 N UNK 0 -11.316 -3.264 0.257 0.00 0.00 N+0 HETATM 63 C UNK 0 -12.399 -2.372 0.714 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.387 -3.090 1.589 0.00 0.00 C+0 HETATM 65 O UNK 0 -12.829 -3.649 2.727 0.00 0.00 O+0 HETATM 66 C UNK 0 -13.092 -1.728 -0.417 0.00 0.00 C+0 HETATM 67 O UNK 0 -12.916 -2.152 -1.581 0.00 0.00 O+0 HETATM 68 N UNK 0 -13.945 -0.634 -0.199 0.00 0.00 N+0 HETATM 69 C UNK 0 -14.681 0.098 -1.184 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.894 1.327 -1.650 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.715 2.357 -0.584 0.00 0.00 C+0 HETATM 72 C UNK 0 -14.969 2.592 0.223 0.00 0.00 C+0 HETATM 73 N UNK 0 -16.126 1.970 -0.412 0.00 0.00 N+0 HETATM 74 O UNK 0 -17.276 2.627 -0.676 0.00 0.00 O+0 HETATM 75 C UNK 0 -15.992 0.580 -0.750 0.00 0.00 C+0 HETATM 76 O UNK 0 -17.030 -0.147 -0.646 0.00 0.00 O+0 HETATM 77 H UNK 0 -6.797 -5.374 -0.228 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.001 -6.537 -0.919 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.360 -5.295 -1.986 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.830 -5.104 -0.654 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.655 -2.363 1.422 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.315 -1.966 1.520 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.098 -0.558 1.140 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.498 0.377 0.949 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.490 0.176 -1.385 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.966 -0.845 -1.456 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.668 2.076 -0.568 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.366 1.489 -2.133 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.272 0.343 -2.079 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.960 2.539 1.377 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.516 1.313 2.573 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.375 2.860 2.459 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.249 -1.565 -1.301 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.097 -1.549 -0.397 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.117 -0.435 -2.454 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.509 -1.524 -2.366 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.655 0.904 -3.104 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.801 1.271 0.448 0.00 0.00 H+0 HETATM 99 H UNK 0 0.587 2.010 1.638 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.096 3.170 0.140 0.00 0.00 H+0 HETATM 101 H UNK 0 0.344 4.209 0.289 0.00 0.00 H+0 HETATM 102 H UNK 0 1.203 3.527 -1.873 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.237 2.371 -2.072 0.00 0.00 H+0 HETATM 104 H UNK 0 0.294 4.507 -3.998 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.395 5.170 -3.940 0.00 0.00 H+0 HETATM 106 H UNK 0 2.356 2.262 -0.808 0.00 0.00 H+0 HETATM 107 H UNK 0 5.127 3.112 1.174 0.00 0.00 H+0 HETATM 108 H UNK 0 5.844 2.929 -0.931 0.00 0.00 H+0 HETATM 109 H UNK 0 4.688 1.632 -1.446 0.00 0.00 H+0 HETATM 110 H UNK 0 3.751 4.082 -0.398 0.00 0.00 H+0 HETATM 111 H UNK 0 5.047 0.744 2.212 0.00 0.00 H+0 HETATM 112 H UNK 0 7.897 -0.075 2.160 0.00 0.00 H+0 HETATM 113 H UNK 0 8.458 -0.928 -0.687 0.00 0.00 H+0 HETATM 114 H UNK 0 10.361 0.500 -1.555 0.00 0.00 H+0 HETATM 115 H UNK 0 11.345 -0.663 -0.578 0.00 0.00 H+0 HETATM 116 H UNK 0 11.220 2.411 -0.188 0.00 0.00 H+0 HETATM 117 H UNK 0 12.252 1.321 0.750 0.00 0.00 H+0 HETATM 118 H UNK 0 13.491 2.483 -0.967 0.00 0.00 H+0 HETATM 119 H UNK 0 12.375 1.963 -2.257 0.00 0.00 H+0 HETATM 120 H UNK 0 14.251 0.710 -2.604 0.00 0.00 H+0 HETATM 121 H UNK 0 13.150 -0.468 -1.934 0.00 0.00 H+0 HETATM 122 H UNK 0 15.531 0.892 -0.528 0.00 0.00 H+0 HETATM 123 H UNK 0 15.482 -0.716 -1.225 0.00 0.00 H+0 HETATM 124 H UNK 0 14.065 0.323 1.323 0.00 0.00 H+0 HETATM 125 H UNK 0 13.635 -1.283 0.678 0.00 0.00 H+0 HETATM 126 H UNK 0 15.265 -1.319 2.445 0.00 0.00 H+0 HETATM 127 H UNK 0 16.260 -0.069 1.651 0.00 0.00 H+0 HETATM 128 H UNK 0 15.801 -2.985 0.700 0.00 0.00 H+0 HETATM 129 H UNK 0 16.786 -1.832 -0.232 0.00 0.00 H+0 HETATM 130 H UNK 0 18.168 -3.269 1.022 0.00 0.00 H+0 HETATM 131 H UNK 0 17.310 -2.951 2.559 0.00 0.00 H+0 HETATM 132 H UNK 0 18.141 -0.518 2.400 0.00 0.00 H+0 HETATM 133 H UNK 0 19.468 -1.752 2.413 0.00 0.00 H+0 HETATM 134 H UNK 0 19.429 -1.607 -0.154 0.00 0.00 H+0 HETATM 135 H UNK 0 20.041 -0.178 0.803 0.00 0.00 H+0 HETATM 136 H UNK 0 18.408 -0.090 0.106 0.00 0.00 H+0 HETATM 137 H UNK 0 6.696 -2.035 0.144 0.00 0.00 H+0 HETATM 138 H UNK 0 8.710 -2.540 0.849 0.00 0.00 H+0 HETATM 139 H UNK 0 7.146 -2.845 3.608 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.561 -4.144 -0.195 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.908 -1.569 1.346 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.858 -3.901 0.993 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.175 -2.337 1.857 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.464 -3.583 3.474 0.00 0.00 H+0 HETATM 145 H UNK 0 -14.065 -0.307 0.796 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.777 -0.518 -2.099 0.00 0.00 H+0 HETATM 147 H UNK 0 -12.919 0.951 -2.020 0.00 0.00 H+0 HETATM 148 H UNK 0 -14.444 1.695 -2.542 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.840 2.151 0.048 0.00 0.00 H+0 HETATM 150 H UNK 0 -13.483 3.336 -1.098 0.00 0.00 H+0 HETATM 151 H UNK 0 -14.818 2.215 1.255 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.189 3.695 0.288 0.00 0.00 H+0 HETATM 153 H UNK 0 -17.079 3.486 -1.162 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 CONECT 3 2 4 60 CONECT 4 3 5 81 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 16 82 CONECT 8 7 9 83 84 CONECT 9 8 10 85 86 CONECT 10 9 11 87 88 CONECT 11 10 12 13 CONECT 12 11 89 CONECT 13 11 14 15 CONECT 14 13 90 91 92 CONECT 15 13 CONECT 16 7 17 93 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 22 94 CONECT 20 19 21 95 96 CONECT 21 20 97 CONECT 22 19 23 98 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 31 99 CONECT 26 25 27 100 101 CONECT 27 26 28 102 103 CONECT 28 27 29 30 CONECT 29 28 104 105 CONECT 30 28 CONECT 31 25 32 106 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 37 107 CONECT 35 34 36 108 109 CONECT 36 35 110 CONECT 37 34 38 111 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 55 112 CONECT 41 40 42 113 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 114 115 CONECT 45 44 46 116 117 CONECT 46 45 47 118 119 CONECT 47 46 48 120 121 CONECT 48 47 49 122 123 CONECT 49 48 50 124 125 CONECT 50 49 51 126 127 CONECT 51 50 52 128 129 CONECT 52 51 53 130 131 CONECT 53 52 54 132 133 CONECT 54 53 134 135 136 CONECT 55 40 56 57 137 CONECT 56 55 138 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 139 CONECT 60 3 61 62 CONECT 61 60 CONECT 62 60 63 140 CONECT 63 62 64 66 141 CONECT 64 63 65 142 143 CONECT 65 64 144 CONECT 66 63 67 68 CONECT 67 66 CONECT 68 66 69 145 CONECT 69 68 70 75 146 CONECT 70 69 71 147 148 CONECT 71 70 72 149 150 CONECT 72 71 73 151 152 CONECT 73 72 74 75 CONECT 74 73 153 CONECT 75 73 76 69 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 9 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 12 CONECT 90 14 CONECT 91 14 CONECT 92 14 CONECT 93 16 CONECT 94 19 CONECT 95 20 CONECT 96 20 CONECT 97 21 CONECT 98 22 CONECT 99 25 CONECT 100 26 CONECT 101 26 CONECT 102 27 CONECT 103 27 CONECT 104 29 CONECT 105 29 CONECT 106 31 CONECT 107 34 CONECT 108 35 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 40 CONECT 113 41 CONECT 114 44 CONECT 115 44 CONECT 116 45 CONECT 117 45 CONECT 118 46 CONECT 119 46 CONECT 120 47 CONECT 121 47 CONECT 122 48 CONECT 123 48 CONECT 124 49 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 59 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 64 CONECT 144 65 CONECT 145 68 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 71 CONECT 151 72 CONECT 152 72 CONECT 153 74 MASTER 0 0 0 0 0 0 0 0 153 0 306 0 END SMILES for NP0008380 (Loihichelin D)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([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])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H] INCHI for NP0008380 (Loihichelin D)InChI=1S/C46H77N11O19/c1-4-6-7-8-9-10-11-12-13-18-35(63)55-36(37(64)46(73)74)44(71)54-33(25-60)42(69)50-29(19-20-34(47)62)40(67)53-31(23-58)41(68)49-28(16-14-21-56(75)26(3)61)39(66)48-27(5-2)38(65)52-32(24-59)43(70)51-30-17-15-22-57(76)45(30)72/h5,28-33,36-37,58-60,64,75-76H,4,6-25H2,1-3H3,(H2,47,62)(H,48,66)(H,49,68)(H,50,69)(H,51,70)(H,52,65)(H,53,67)(H,54,71)(H,55,63)(H,73,74)/b27-5-/t28-,29-,30+,31+,32+,33-,36+,37+/m0/s1 3D Structure for NP0008380 (Loihichelin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H77N11O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1088.1800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1087.53972 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1Z)-1-{[(1R)-2-hydroxy-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N\C(=C/C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H77N11O19/c1-4-6-7-8-9-10-11-12-13-18-35(63)55-36(37(64)46(73)74)44(71)54-33(25-60)42(69)50-29(19-20-34(47)62)40(67)53-31(23-58)41(68)49-28(16-14-21-56(75)26(3)61)39(66)48-27(5-2)38(65)52-32(24-59)43(70)51-30-17-15-22-57(76)45(30)72/h5,28-33,36-37,58-60,64,75-76H,4,6-25H2,1-3H3,(H2,47,62)(H,48,66)(H,49,68)(H,50,69)(H,51,70)(H,52,65)(H,53,67)(H,54,71)(H,55,63)(H,73,74)/b27-5-/t28-,29-,30+,31+,32+,33-,36+,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OLNWXDSPIWDJOB-QWQUUMHVSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA012050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024194 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101476233 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
