Showing NP-Card for Loggerpeptin B (NP0017596)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:16:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Loggerpeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-{[(2S)-2-[(1-hydroxybutylidene)amino]propanoyl]oxy}butanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Loggerpeptin B is found in Leptolyngbya sp. Based on a literature review very few articles have been published on (2R,3R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-{[(2S)-2-[(1-hydroxybutylidene)amino]propanoyl]oxy}butanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017596 (Loggerpeptin B)
Mrv1652307042107263D
164167 0 0 0 0 999 V2000
-9.0225 -8.1537 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5474 -7.0138 0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6851 -5.7455 1.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2324 -4.5570 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8723 -4.7291 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2198 -3.2979 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7758 -2.0840 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8423 -1.0460 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 -1.6566 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -2.3323 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -0.5628 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.1594 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3912 -0.5019 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -0.9233 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -0.3792 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -0.7219 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 -1.9386 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -2.9427 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.1052 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -1.9866 2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4744 -3.2502 2.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7075 -4.0361 2.9735 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1733 -4.5895 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -5.2604 3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -0.8354 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 0.1228 3.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -0.6449 3.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.8428 2.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4488 0.2552 1.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9267 1.5377 1.6890 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4454 1.4377 1.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8319 2.1259 3.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 -0.0161 2.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.7511 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -1.3503 3.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -0.4275 1.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8583 -1.8547 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0204 -2.2945 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -2.4654 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2792 -2.8797 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3964 -3.1313 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3447 -2.9694 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1774 -2.5593 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 0.5603 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3351 1.3755 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1202 0.8938 -1.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 0.9229 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 1.2607 -1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9580 2.5848 -2.5025 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3194 3.7397 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6162 4.1771 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0210 5.2512 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0766 5.9020 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5082 6.9791 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 5.4815 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 4.4034 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 0.2690 -2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 -0.2359 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -0.1395 -2.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.5994 -3.1999 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9587 -0.2568 -4.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5337 -1.5200 -3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 0.5403 -4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 1.1245 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 2.2441 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 0.4683 -1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 0.5275 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0654 1.5298 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 1.2830 1.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3364 1.8794 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 2.0922 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.9444 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6791 3.0000 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3876 3.7836 -1.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2542 4.6390 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4868 4.6328 -0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7935 4.5164 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1222 3.6180 -1.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8440 5.4681 -0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1743 5.0954 -1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2170 6.0804 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1593 -8.5526 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7809 -7.7707 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4849 -8.9533 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1175 -6.9525 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4493 -7.1727 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 -5.7997 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7558 -5.6244 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5275 -3.2121 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6148 -2.3210 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6213 -0.1388 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0449 -0.7479 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 -1.5023 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 0.0135 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -0.7694 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -0.0302 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -0.8460 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -2.3852 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 -1.7555 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -3.9264 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 -3.0274 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -3.5459 3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -4.6720 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -4.1143 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 -5.6753 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -5.8347 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 -5.8861 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -4.9433 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -0.3049 4.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -1.8447 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 0.3457 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -0.0617 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 1.7244 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6849 2.3651 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 1.9287 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 1.8831 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7424 -0.4623 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8347 -2.4631 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.1374 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2261 -2.2707 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3292 -3.0116 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3416 -3.4583 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2232 -3.1639 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1731 -2.4388 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7723 -0.0206 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0299 1.3328 -2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0936 1.5577 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 1.5224 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 2.4905 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 2.7933 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4273 3.7160 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.5581 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 6.7416 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 6.0119 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 4.1412 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -1.1962 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 1.4638 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -0.5430 -4.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -2.4265 -3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 -1.5206 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -1.6181 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 0.0630 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 0.7522 -5.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 1.5449 -4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 0.9127 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 2.5468 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.3536 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 1.4246 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 1.4656 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 2.7783 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 2.1387 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 1.1768 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 3.1039 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 4.0924 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 4.9286 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 5.5943 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2523 5.3910 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8656 5.4612 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5182 6.4701 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4339 4.0903 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1142 5.0867 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1136 6.1343 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2023 5.7302 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9675 7.0732 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
36 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
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
48 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
12 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
67 16 1 0 0 0 0
34 28 1 0 0 0 0
43 38 1 0 0 0 0
56 50 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 6 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 1 0 0 0
15 96 1 0 0 0 0
16 97 1 6 0 0 0
19 98 1 0 0 0 0
20 99 1 6 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
22102 1 1 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
27109 1 0 0 0 0
28110 1 6 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 6 0 0 0
32116 1 0 0 0 0
36117 1 1 0 0 0
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40121 1 0 0 0 0
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49130 1 0 0 0 0
51131 1 0 0 0 0
52132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 6 0 0 0
61138 1 6 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
67145 1 1 0 0 0
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69149 1 1 0 0 0
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79158 1 0 0 0 0
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80160 1 0 0 0 0
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81162 1 0 0 0 0
81163 1 0 0 0 0
81164 1 0 0 0 0
M END
3D MOL for NP0017596 (Loggerpeptin B)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
-9.0225 -8.1537 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5474 -7.0138 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6851 -5.7455 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2324 -4.5570 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8723 -4.7291 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2198 -3.2979 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7758 -2.0840 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8423 -1.0460 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 -1.6566 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -2.3323 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -0.5628 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.1594 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3912 -0.5019 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -0.9233 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -0.3792 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -0.7219 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 -1.9386 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -2.9427 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.1052 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -1.9866 2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4744 -3.2502 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -4.0361 2.9735 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1733 -4.5895 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -5.2604 3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -0.8354 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 0.1228 3.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -0.6449 3.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.8428 2.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4488 0.2552 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 1.5377 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 1.4377 1.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8319 2.1259 3.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 -0.0161 2.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.7511 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -1.3503 3.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0017596 (Loggerpeptin B)
Mrv1652307042107263D
164167 0 0 0 0 999 V2000
-9.0225 -8.1537 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5474 -7.0138 0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.3351 1.3755 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1202 0.8938 -1.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 0.9229 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 1.2607 -1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9580 2.5848 -2.5025 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9587 -0.2568 -4.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.3292 -3.0116 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3416 -3.4583 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2232 -3.1639 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1731 -2.4388 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7723 -0.0206 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0299 1.3328 -2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0936 1.5577 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 1.5224 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 2.4905 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 2.7933 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4273 3.7160 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.5581 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 6.7416 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 6.0119 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 4.1412 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -1.1962 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 1.4638 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4247 -1.6181 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 0.0630 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 0.7522 -5.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 1.5449 -4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 0.9127 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9975 1.4246 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 1.4656 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 2.7783 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 2.1387 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4951 4.9286 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2523 5.3910 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8656 5.4612 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5182 6.4701 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4339 4.0903 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2023 5.7302 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9675 7.0732 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
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30114 1 0 0 0 0
31115 1 6 0 0 0
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40121 1 0 0 0 0
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81163 1 0 0 0 0
81164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017596
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H83N9O15/c1-12-17-43(68)58-32(7)49(71)63-48(34(9)80-56(78)33(8)59-44(69)18-13-2)53(75)64-47-35(10)81-57(79)46(31(5)6)62-51(73)41(28-37-21-23-38(67)24-22-37)65(11)55(77)42(29-36-19-15-14-16-20-36)66-45(70)26-25-39(54(66)76)60-50(72)40(27-30(3)4)61-52(47)74/h14-16,19-24,30-35,39-42,45-48,67,70H,12-13,17-18,25-29H2,1-11H3,(H,58,68)(H,59,69)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,64,75)/t32-,33-,34+,35-,39-,40-,41-,42-,45+,46-,47-,48+/m0/s1
> <INCHI_KEY>
WQBNRZSYFLXKOU-SAVASHKUSA-N
> <FORMULA>
C57H83N9O15
> <MOLECULAR_WEIGHT>
1134.339
> <EXACT_MASS>
1133.600863009
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
121.34982513944487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R)-1-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-1-[(2S)-2-butanamidopropanamido]propan-2-yl (2S)-2-butanamidopropanoate
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
2.1372280116666675
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.229209970294502
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495352609658724
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833171870525
> <JCHEM_POLAR_SURFACE_AREA>
337.38
> <JCHEM_REFRACTIVITY>
291.97459999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-1-[(2S)-2-butanamidopropanamido]propan-2-yl (2S)-2-butanamidopropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017596 (Loggerpeptin B)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
-9.0225 -8.1537 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5474 -7.0138 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6851 -5.7455 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2324 -4.5570 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8723 -4.7291 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2198 -3.2979 1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7758 -2.0840 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8423 -1.0460 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 -1.6566 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -2.3323 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -0.5628 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.1594 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3912 -0.5019 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -0.9233 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -0.3792 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -0.7219 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 -1.9386 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -2.9427 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.1052 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -1.9866 2.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4744 -3.2502 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -4.0361 2.9735 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1733 -4.5895 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -5.2604 3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -0.8354 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 0.1228 3.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -0.6449 3.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.8428 2.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4488 0.2552 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 1.5377 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 1.4377 1.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8319 2.1259 3.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 -0.0161 2.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.7511 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -1.3503 3.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -0.4275 1.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8583 -1.8547 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0204 -2.2945 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 -2.4654 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2792 -2.8797 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3964 -3.1313 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3447 -2.9694 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1774 -2.5593 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 0.5603 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3351 1.3755 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1202 0.8938 -1.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 0.9229 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 1.2607 -1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9580 2.5848 -2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 3.7397 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6162 4.1771 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0210 5.2512 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0766 5.9020 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5082 6.9791 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 5.4815 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3878 4.4034 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 0.2690 -2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 -0.2359 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -0.1395 -2.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.5994 -3.1999 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9587 -0.2568 -4.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5337 -1.5200 -3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 0.5403 -4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 1.1245 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 2.2441 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 0.4683 -1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 0.5275 -0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0654 1.5298 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 1.2830 1.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3364 1.8794 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 2.0922 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.9444 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6791 3.0000 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3876 3.7836 -1.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2542 4.6390 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4868 4.6328 -0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7935 4.5164 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1222 3.6180 -1.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8440 5.4681 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1743 5.0954 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2170 6.0804 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1593 -8.5526 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7809 -7.7707 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4849 -8.9533 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1175 -6.9525 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4493 -7.1727 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 -5.7997 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7558 -5.6244 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5275 -3.2121 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6148 -2.3210 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6213 -0.1388 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0449 -0.7479 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 -1.5023 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 0.0135 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -0.7694 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -0.0302 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -0.8460 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -2.3852 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 -1.7555 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -3.9264 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 -3.0274 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -3.5459 3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -4.6720 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -4.1143 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 -5.6753 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -5.8347 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 -5.8861 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -4.9433 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -0.3049 4.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -1.8447 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 0.3457 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -0.0617 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 1.7244 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6849 2.3651 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 1.9287 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 1.8831 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7424 -0.4623 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8347 -2.4631 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -2.1374 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2261 -2.2707 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3292 -3.0116 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3416 -3.4583 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2232 -3.1639 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1731 -2.4388 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7723 -0.0206 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0299 1.3328 -2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0786 1.5224 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
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81164 1 0
M END
PDB for NP0017596 (Loggerpeptin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -9.023 -8.154 1.261 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.547 -7.014 0.391 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.685 -5.745 1.204 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.232 -4.557 0.445 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.872 -4.729 -0.751 0.00 0.00 O+0 HETATM 6 N UNK 0 -8.220 -3.298 1.083 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.776 -2.084 0.395 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.842 -1.046 0.490 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.454 -1.657 0.906 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.944 -2.332 1.847 0.00 0.00 O+0 HETATM 11 N UNK 0 -5.760 -0.563 0.401 0.00 0.00 N+0 HETATM 12 C UNK 0 -4.446 -0.159 0.911 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.391 -0.502 -0.069 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.761 -0.923 -1.214 0.00 0.00 O+0 HETATM 15 N UNK 0 -2.017 -0.379 0.235 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.957 -0.722 -0.731 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.223 -1.939 -0.343 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.406 -2.943 -1.151 0.00 0.00 O+0 HETATM 19 N UNK 0 0.615 -2.105 0.765 0.00 0.00 N+0 HETATM 20 C UNK 0 0.387 -1.987 2.167 0.00 0.00 C+0 HETATM 21 C UNK 0 0.474 -3.250 2.959 0.00 0.00 C+0 HETATM 22 C UNK 0 1.708 -4.036 2.974 0.00 0.00 C+0 HETATM 23 C UNK 0 2.173 -4.590 1.648 0.00 0.00 C+0 HETATM 24 C UNK 0 1.429 -5.260 3.867 0.00 0.00 C+0 HETATM 25 C UNK 0 1.055 -0.835 2.827 0.00 0.00 C+0 HETATM 26 O UNK 0 0.325 0.123 3.280 0.00 0.00 O+0 HETATM 27 N UNK 0 2.429 -0.645 3.031 0.00 0.00 N+0 HETATM 28 C UNK 0 3.488 -0.843 2.119 0.00 0.00 C+0 HETATM 29 C UNK 0 3.449 0.255 1.064 0.00 0.00 C+0 HETATM 30 C UNK 0 3.927 1.538 1.689 0.00 0.00 C+0 HETATM 31 C UNK 0 5.445 1.438 1.880 0.00 0.00 C+0 HETATM 32 O UNK 0 5.832 2.126 3.050 0.00 0.00 O+0 HETATM 33 N UNK 0 5.751 -0.016 2.012 0.00 0.00 N+0 HETATM 34 C UNK 0 4.859 -0.751 2.800 0.00 0.00 C+0 HETATM 35 O UNK 0 4.852 -1.350 3.890 0.00 0.00 O+0 HETATM 36 C UNK 0 6.914 -0.428 1.229 0.00 0.00 C+0 HETATM 37 C UNK 0 6.858 -1.855 0.835 0.00 0.00 C+0 HETATM 38 C UNK 0 8.020 -2.295 0.090 0.00 0.00 C+0 HETATM 39 C UNK 0 8.110 -2.465 -1.254 0.00 0.00 C+0 HETATM 40 C UNK 0 9.279 -2.880 -1.861 0.00 0.00 C+0 HETATM 41 C UNK 0 10.396 -3.131 -1.095 0.00 0.00 C+0 HETATM 42 C UNK 0 10.345 -2.969 0.268 0.00 0.00 C+0 HETATM 43 C UNK 0 9.177 -2.559 0.841 0.00 0.00 C+0 HETATM 44 C UNK 0 7.393 0.560 0.264 0.00 0.00 C+0 HETATM 45 O UNK 0 8.335 1.375 0.743 0.00 0.00 O+0 HETATM 46 N UNK 0 7.120 0.894 -1.078 0.00 0.00 N+0 HETATM 47 C UNK 0 8.288 0.923 -2.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.878 1.261 -1.711 0.00 0.00 C+0 HETATM 49 C UNK 0 5.958 2.585 -2.502 0.00 0.00 C+0 HETATM 50 C UNK 0 6.319 3.740 -1.690 0.00 0.00 C+0 HETATM 51 C UNK 0 7.616 4.177 -1.647 0.00 0.00 C+0 HETATM 52 C UNK 0 8.021 5.251 -0.878 0.00 0.00 C+0 HETATM 53 C UNK 0 7.077 5.902 -0.129 0.00 0.00 C+0 HETATM 54 O UNK 0 7.508 6.979 0.637 0.00 0.00 O+0 HETATM 55 C UNK 0 5.771 5.481 -0.157 0.00 0.00 C+0 HETATM 56 C UNK 0 5.388 4.403 -0.934 0.00 0.00 C+0 HETATM 57 C UNK 0 5.361 0.269 -2.688 0.00 0.00 C+0 HETATM 58 O UNK 0 6.301 -0.236 -3.416 0.00 0.00 O+0 HETATM 59 N UNK 0 4.020 -0.140 -2.872 0.00 0.00 N+0 HETATM 60 C UNK 0 2.858 0.599 -3.200 0.00 0.00 C+0 HETATM 61 C UNK 0 1.959 -0.257 -4.110 0.00 0.00 C+0 HETATM 62 C UNK 0 1.534 -1.520 -3.451 0.00 0.00 C+0 HETATM 63 C UNK 0 0.839 0.540 -4.701 0.00 0.00 C+0 HETATM 64 C UNK 0 2.069 1.125 -2.045 0.00 0.00 C+0 HETATM 65 O UNK 0 2.595 2.244 -1.669 0.00 0.00 O+0 HETATM 66 O UNK 0 1.026 0.468 -1.571 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.109 0.528 -0.849 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.065 1.530 -1.543 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.556 1.283 1.256 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.336 1.879 1.934 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.912 2.092 0.123 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.001 2.944 0.124 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.679 3.000 1.165 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.388 3.784 -1.043 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.254 4.639 -1.530 0.00 0.00 C+0 HETATM 76 N UNK 0 -7.487 4.633 -0.645 0.00 0.00 N+0 HETATM 77 C UNK 0 -8.793 4.516 -1.114 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.122 3.618 -1.950 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.844 5.468 -0.630 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.174 5.095 -1.231 0.00 0.00 C+0 HETATM 81 C UNK 0 -12.217 6.080 -0.736 0.00 0.00 C+0 HETATM 82 H UNK 0 -8.159 -8.553 1.847 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.781 -7.771 1.979 0.00 0.00 H+0 HETATM 84 H UNK 0 -9.485 -8.953 0.652 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.117 -6.952 -0.546 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.449 -7.173 0.215 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.083 -5.800 2.128 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.756 -5.624 1.476 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.527 -3.212 2.060 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.615 -2.321 -0.690 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.621 -0.139 -0.077 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.045 -0.748 1.554 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.783 -1.502 0.124 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.158 0.014 -0.366 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.266 -0.769 1.816 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.730 -0.030 1.172 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.495 -0.846 -1.694 0.00 0.00 H+0 HETATM 98 H UNK 0 1.618 -2.385 0.499 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.735 -1.756 2.268 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.352 -3.926 2.589 0.00 0.00 H+0 HETATM 101 H UNK 0 0.186 -3.027 4.022 0.00 0.00 H+0 HETATM 102 H UNK 0 2.563 -3.546 3.515 0.00 0.00 H+0 HETATM 103 H UNK 0 1.295 -4.672 0.971 0.00 0.00 H+0 HETATM 104 H UNK 0 3.058 -4.114 1.228 0.00 0.00 H+0 HETATM 105 H UNK 0 2.488 -5.675 1.788 0.00 0.00 H+0 HETATM 106 H UNK 0 0.570 -5.835 3.531 0.00 0.00 H+0 HETATM 107 H UNK 0 2.346 -5.886 3.781 0.00 0.00 H+0 HETATM 108 H UNK 0 1.378 -4.943 4.933 0.00 0.00 H+0 HETATM 109 H UNK 0 2.703 -0.305 4.007 0.00 0.00 H+0 HETATM 110 H UNK 0 3.549 -1.845 1.647 0.00 0.00 H+0 HETATM 111 H UNK 0 2.360 0.346 0.793 0.00 0.00 H+0 HETATM 112 H UNK 0 4.057 -0.062 0.220 0.00 0.00 H+0 HETATM 113 H UNK 0 3.435 1.724 2.668 0.00 0.00 H+0 HETATM 114 H UNK 0 3.685 2.365 0.990 0.00 0.00 H+0 HETATM 115 H UNK 0 5.928 1.929 1.071 0.00 0.00 H+0 HETATM 116 H UNK 0 5.234 1.883 3.792 0.00 0.00 H+0 HETATM 117 H UNK 0 7.742 -0.462 2.052 0.00 0.00 H+0 HETATM 118 H UNK 0 6.835 -2.463 1.789 0.00 0.00 H+0 HETATM 119 H UNK 0 5.888 -2.137 0.348 0.00 0.00 H+0 HETATM 120 H UNK 0 7.226 -2.271 -1.861 0.00 0.00 H+0 HETATM 121 H UNK 0 9.329 -3.012 -2.948 0.00 0.00 H+0 HETATM 122 H UNK 0 11.342 -3.458 -1.504 0.00 0.00 H+0 HETATM 123 H UNK 0 11.223 -3.164 0.893 0.00 0.00 H+0 HETATM 124 H UNK 0 9.173 -2.439 1.935 0.00 0.00 H+0 HETATM 125 H UNK 0 8.772 -0.021 -2.170 0.00 0.00 H+0 HETATM 126 H UNK 0 8.030 1.333 -2.988 0.00 0.00 H+0 HETATM 127 H UNK 0 9.094 1.558 -1.504 0.00 0.00 H+0 HETATM 128 H UNK 0 5.079 1.522 -0.965 0.00 0.00 H+0 HETATM 129 H UNK 0 6.557 2.490 -3.425 0.00 0.00 H+0 HETATM 130 H UNK 0 4.929 2.793 -2.888 0.00 0.00 H+0 HETATM 131 H UNK 0 8.427 3.716 -2.235 0.00 0.00 H+0 HETATM 132 H UNK 0 9.075 5.558 -0.881 0.00 0.00 H+0 HETATM 133 H UNK 0 7.809 6.742 1.586 0.00 0.00 H+0 HETATM 134 H UNK 0 5.040 6.012 0.442 0.00 0.00 H+0 HETATM 135 H UNK 0 4.344 4.141 -0.897 0.00 0.00 H+0 HETATM 136 H UNK 0 3.870 -1.196 -2.752 0.00 0.00 H+0 HETATM 137 H UNK 0 3.071 1.464 -3.913 0.00 0.00 H+0 HETATM 138 H UNK 0 2.639 -0.543 -4.967 0.00 0.00 H+0 HETATM 139 H UNK 0 1.992 -2.426 -3.920 0.00 0.00 H+0 HETATM 140 H UNK 0 1.894 -1.521 -2.405 0.00 0.00 H+0 HETATM 141 H UNK 0 0.425 -1.618 -3.393 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.155 0.063 -4.619 0.00 0.00 H+0 HETATM 143 H UNK 0 1.000 0.752 -5.793 0.00 0.00 H+0 HETATM 144 H UNK 0 0.829 1.545 -4.214 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.069 0.913 0.201 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.795 2.547 -1.182 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.098 1.354 -1.172 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.998 1.425 -2.632 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.388 1.466 2.003 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.693 2.778 2.505 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.562 2.139 1.211 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.996 1.177 2.714 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.745 3.104 -1.868 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.288 4.092 -1.503 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.495 4.929 -2.588 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.223 5.594 -0.977 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.252 5.391 0.054 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.866 5.461 0.475 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.518 6.470 -1.006 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.434 4.090 -0.835 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.114 5.087 -2.324 0.00 0.00 H+0 HETATM 162 H UNK 0 -12.114 6.134 0.369 0.00 0.00 H+0 HETATM 163 H UNK 0 -13.202 5.730 -1.048 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.967 7.073 -1.202 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 88 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 89 CONECT 7 6 8 9 90 CONECT 8 7 91 92 93 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 94 CONECT 12 11 13 69 95 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 96 CONECT 16 15 17 67 97 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 98 CONECT 20 19 21 25 99 CONECT 21 20 22 100 101 CONECT 22 21 23 24 102 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 109 CONECT 28 27 29 34 110 CONECT 29 28 30 111 112 CONECT 30 29 31 113 114 CONECT 31 30 32 33 115 CONECT 32 31 116 CONECT 33 31 34 36 CONECT 34 33 35 28 CONECT 35 34 CONECT 36 33 37 44 117 CONECT 37 36 38 118 119 CONECT 38 37 39 43 CONECT 39 38 40 120 CONECT 40 39 41 121 CONECT 41 40 42 122 CONECT 42 41 43 123 CONECT 43 42 38 124 CONECT 44 36 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 125 126 127 CONECT 48 46 49 57 128 CONECT 49 48 50 129 130 CONECT 50 49 51 56 CONECT 51 50 52 131 CONECT 52 51 53 132 CONECT 53 52 54 55 CONECT 54 53 133 CONECT 55 53 56 134 CONECT 56 55 50 135 CONECT 57 48 58 59 CONECT 58 57 CONECT 59 57 60 136 CONECT 60 59 61 64 137 CONECT 61 60 62 63 138 CONECT 62 61 139 140 141 CONECT 63 61 142 143 144 CONECT 64 60 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 16 145 CONECT 68 67 146 147 148 CONECT 69 12 70 71 149 CONECT 70 69 150 151 152 CONECT 71 69 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 153 CONECT 75 74 154 155 156 CONECT 76 74 77 157 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 158 159 CONECT 80 79 81 160 161 CONECT 81 80 162 163 164 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 8 CONECT 94 11 CONECT 95 12 CONECT 96 15 CONECT 97 16 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 27 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 47 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 49 CONECT 130 49 CONECT 131 51 CONECT 132 52 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 59 CONECT 137 60 CONECT 138 61 CONECT 139 62 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 63 CONECT 145 67 CONECT 146 68 CONECT 147 68 CONECT 148 68 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 70 CONECT 153 74 CONECT 154 75 CONECT 155 75 CONECT 156 75 CONECT 157 76 CONECT 158 79 CONECT 159 79 CONECT 160 80 CONECT 161 80 CONECT 162 81 CONECT 163 81 CONECT 164 81 MASTER 0 0 0 0 0 0 0 0 164 0 334 0 END SMILES for NP0017596 (Loggerpeptin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0017596 (Loggerpeptin B)InChI=1S/C57H83N9O15/c1-12-17-43(68)58-32(7)49(71)63-48(34(9)80-56(78)33(8)59-44(69)18-13-2)53(75)64-47-35(10)81-57(79)46(31(5)6)62-51(73)41(28-37-21-23-38(67)24-22-37)65(11)55(77)42(29-36-19-15-14-16-20-36)66-45(70)26-25-39(54(66)76)60-50(72)40(27-30(3)4)61-52(47)74/h14-16,19-24,30-35,39-42,45-48,67,70H,12-13,17-18,25-29H2,1-11H3,(H,58,68)(H,59,69)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,64,75)/t32-,33-,34+,35-,39-,40-,41-,42-,45+,46-,47-,48+/m0/s1 3D Structure for NP0017596 (Loggerpeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H83N9O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1134.3390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1133.60086 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R)-1-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-1-[(2S)-2-butanamidopropanamido]propan-2-yl (2S)-2-butanamidopropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R)-1-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-1-[(2S)-2-butanamidopropanamido]propan-2-yl (2S)-2-butanamidopropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)OC(=O)[C@H](C)NC(=O)CCC)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H83N9O15/c1-12-17-43(68)58-32(7)49(71)63-48(34(9)80-56(78)33(8)59-44(69)18-13-2)53(75)64-47-35(10)81-57(79)46(31(5)6)62-51(73)41(28-37-21-23-38(67)24-22-37)65(11)55(77)42(29-36-19-15-14-16-20-36)66-45(70)26-25-39(54(66)76)60-50(72)40(27-30(3)4)61-52(47)74/h14-16,19-24,30-35,39-42,45-48,67,70H,12-13,17-18,25-29H2,1-11H3,(H,58,68)(H,59,69)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,64,75)/t32-,33-,34+,35-,39-,40-,41-,42-,45+,46-,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQBNRZSYFLXKOU-SAVASHKUSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027606 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
