Showing NP-Card for Iturin F2 (NP0015336)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:30:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Iturin F2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Iturin F2 is found in Bacillus. Based on a literature review very few articles have been published on 3-[(3R,6S,9R,13S,16R,19R,22S,26R,27aS)-1,4,7,11,14,17,20,26-octahydroxy-3,13,19-tris[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015336 (Iturin F2)
Mrv1652307042107103D
158160 0 0 0 0 999 V2000
13.3341 -3.0306 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 -2.4411 1.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3347 -1.2766 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1526 -1.8209 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0791 -0.6575 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1791 -0.1341 0.9975 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9304 0.4997 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1567 -0.5026 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8472 0.0766 -0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1337 1.1993 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0875 1.9082 -2.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9974 2.6215 -1.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9882 1.8507 -1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3054 0.9028 -2.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2379 0.0603 -1.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2411 0.9772 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7979 2.0027 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.7355 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 3.2944 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.6795 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 4.2849 0.7399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9804 5.4620 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 6.2913 0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 5.7694 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 4.6033 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 5.8561 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 4.3157 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 3.4145 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6838 4.2524 -1.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4056 5.4614 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 5.4028 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4464 6.5360 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 7.7308 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 8.8809 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 7.8071 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 6.6983 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 2.8866 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 3.7760 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.5774 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 0.8029 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3209 1.3273 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6212 0.4594 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 0.9561 -3.7763 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 -0.6937 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.6542 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -1.3014 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.4461 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 -1.3886 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7025 -0.4431 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8792 -0.6663 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6556 -1.8880 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4490 -2.2768 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -2.5775 2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 -2.6705 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2175 -2.6030 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 -3.9858 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.1166 1.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8114 -5.4713 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9440 -6.8090 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -5.0360 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2576 -4.6946 1.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0908 -4.1077 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -3.3220 3.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.2841 1.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -3.8990 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5877 -5.0044 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6406 -5.9574 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -6.9627 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -5.9419 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -2.6088 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -1.7362 1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.0856 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.7808 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3568 -2.4141 2.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4461 -3.7849 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.9614 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -3.1753 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -0.9357 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2642 -3.3733 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0850 -2.2019 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6352 -3.8601 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 -3.1871 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -2.0920 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 -0.4998 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6973 -2.7881 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1942 -1.1089 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1737 -2.0834 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 0.1727 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6027 -1.4372 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.9341 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7623 0.6082 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2252 1.4153 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3367 0.8817 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6898 -0.9416 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 -1.3070 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 0.2890 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.7698 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 0.7786 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7921 1.9884 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.6483 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 1.1805 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 3.4608 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 3.1925 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 1.3673 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 2.5774 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 1.3843 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.1468 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -0.4143 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.4867 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.5033 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 4.0303 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 2.7649 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 4.6926 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 3.5642 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 5.9249 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 7.2861 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 4.8499 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.6401 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 3.6723 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 4.6394 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3466 4.5112 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 6.4824 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 9.5228 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 8.7617 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 6.8050 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 1.1526 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 1.0648 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.3497 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 1.3124 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.9427 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 0.3673 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5055 -2.2650 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 -0.8572 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -0.4354 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3438 0.6354 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 -0.4336 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6155 0.1809 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4095 -1.9557 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -2.8773 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -5.9435 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -4.9195 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -4.8809 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4057 -6.9193 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -5.9457 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -4.2214 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -5.7031 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -4.7552 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -3.5711 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -4.5937 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -5.6616 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -7.7757 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -6.8532 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -1.7590 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.6526 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -2.0317 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -2.0314 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -4.0854 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.9215 -0.5116 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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
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 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 2 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 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
28 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 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
51 53 2 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 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 2 0 0 0 0
65 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
73 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 15 1 0 0 0 0
36 30 1 0 0 0 0
61 56 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 1 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 6 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
47132 1 0 0 0 0
48133 1 1 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
61146 1 1 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 1 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
75157 1 0 0 0 0
78158 1 0 0 0 0
M END
3D MOL for NP0015336 (Iturin F2)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
13.3341 -3.0306 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 -2.4411 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3347 -1.2766 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1526 -1.8209 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0791 -0.6575 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 -0.1341 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9304 0.4997 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1567 -0.5026 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8472 0.0766 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 1.1993 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 1.9082 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 2.6215 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 1.8507 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.9028 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 0.0603 -1.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2411 0.9772 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 2.0027 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.7355 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 3.2944 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.6795 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 4.2849 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 5.4620 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 6.2913 0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 5.7694 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 4.6033 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 5.8561 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 4.3157 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 3.4145 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6838 4.2524 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 5.4614 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 5.4028 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4464 6.5360 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 7.7308 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 8.8809 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 7.8071 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 6.6983 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 2.8866 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 3.7760 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.5774 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 0.8029 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3209 1.3273 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6212 0.4594 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 0.9561 -3.7763 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 -0.6937 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.6542 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -1.3014 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.4461 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 -1.3886 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7025 -0.4431 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8792 -0.6663 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6556 -1.8880 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4490 -2.2768 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -2.5775 2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 -2.6705 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2175 -2.6030 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 -3.9858 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.1166 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8114 -5.4713 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9440 -6.8090 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -5.0360 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -4.6946 1.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0908 -4.1077 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -3.3220 3.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.2841 1.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -3.8990 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5877 -5.0044 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -5.9574 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -6.9627 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -5.9419 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -2.6088 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -1.7362 1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.0856 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.7808 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3568 -2.4141 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -3.7849 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.9614 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -3.1753 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -0.9357 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2642 -3.3733 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0850 -2.2019 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6352 -3.8601 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 -3.1871 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -2.0920 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 -0.4998 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6973 -2.7881 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1942 -1.1089 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1737 -2.0834 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 0.1727 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6027 -1.4372 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.9341 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7623 0.6082 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2252 1.4153 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3367 0.8817 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6898 -0.9416 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 -1.3070 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 0.2890 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.7698 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 0.7786 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7921 1.9884 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.6483 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 1.1805 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 3.4608 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 3.1925 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 1.3673 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 2.5774 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 1.3843 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.1468 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -0.4143 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.4867 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.5033 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 4.0303 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 2.7649 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 4.6926 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 3.5642 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 5.9249 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 7.2861 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 4.8499 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.6401 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 3.6723 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 4.6394 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3466 4.5112 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 6.4824 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 9.5228 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 8.7617 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 6.8050 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 1.1526 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 1.0648 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.3497 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 1.3124 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.9427 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 0.3673 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5055 -2.2650 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 -0.8572 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -0.4354 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3438 0.6354 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 -0.4336 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6155 0.1809 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4095 -1.9557 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -2.8773 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -5.9435 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -4.9195 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -4.8809 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4057 -6.9193 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -5.9457 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -4.2214 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -5.7031 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -4.7552 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -3.5711 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -4.5937 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -5.6616 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -7.7757 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -6.8532 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -1.7590 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.6526 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -2.0317 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -2.0314 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -4.0854 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.9215 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 2 0
28 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
65 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 2 0
76 78 1 0
78 15 1 0
36 30 1 0
61 56 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 1
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
12103 1 0
13104 1 0
13105 1 0
14106 1 0
14107 1 0
15108 1 6
16109 1 0
16110 1 0
19111 1 0
20112 1 1
21113 1 0
21114 1 0
23115 1 0
23116 1 0
27117 1 0
28118 1 6
29119 1 0
29120 1 0
31121 1 0
32122 1 0
34123 1 0
35124 1 0
36125 1 0
39126 1 0
40127 1 6
41128 1 0
41129 1 0
43130 1 0
43131 1 0
47132 1 0
48133 1 1
49134 1 0
49135 1 0
50136 1 0
50137 1 0
52138 1 0
52139 1 0
57140 1 0
57141 1 0
58142 1 6
59143 1 0
60144 1 0
60145 1 0
61146 1 1
64147 1 0
65148 1 6
66149 1 0
66150 1 0
68151 1 0
68152 1 0
72153 1 0
73154 1 1
74155 1 0
74156 1 0
75157 1 0
78158 1 0
M END
3D SDF for NP0015336 (Iturin F2)
Mrv1652307042107103D
158160 0 0 0 0 999 V2000
13.3341 -3.0306 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 -2.4411 1.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3347 -1.2766 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1526 -1.8209 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0791 -0.6575 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1791 -0.1341 0.9975 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9304 0.4997 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1567 -0.5026 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8472 0.0766 -0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1337 1.1993 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0875 1.9082 -2.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9974 2.6215 -1.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9882 1.8507 -1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3054 0.9028 -2.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2379 0.0603 -1.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2411 0.9772 -0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7979 2.0027 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.7355 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 3.2944 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.6795 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 4.2849 0.7399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9804 5.4620 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 6.2913 0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 5.7694 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 4.6033 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 5.8561 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 4.3157 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 3.4145 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6838 4.2524 -1.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4056 5.4614 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 5.4028 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4464 6.5360 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 7.7308 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 8.8809 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 7.8071 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 6.6983 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 2.8866 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 3.7760 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.5774 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 0.8029 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3209 1.3273 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6212 0.4594 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 0.9561 -3.7763 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 -0.6937 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.6542 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -1.3014 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.4461 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 -1.3886 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7025 -0.4431 1.7832 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8792 -0.6663 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6556 -1.8880 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4490 -2.2768 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -2.5775 2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 -2.6705 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2175 -2.6030 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 -3.9858 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.1166 1.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8114 -5.4713 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9440 -6.8090 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -5.0360 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2576 -4.6946 1.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0908 -4.1077 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -3.3220 3.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.2841 1.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -3.8990 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5877 -5.0044 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6406 -5.9574 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -6.9627 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -5.9419 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -2.6088 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -1.7362 1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.0856 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.7808 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3568 -2.4141 2.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4461 -3.7849 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.9614 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -3.1753 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -0.9357 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2642 -3.3733 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0850 -2.2019 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6352 -3.8601 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 -3.1871 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -2.0920 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 -0.4998 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6973 -2.7881 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1942 -1.1089 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1737 -2.0834 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 0.1727 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6027 -1.4372 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.9341 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7623 0.6082 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2252 1.4153 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3367 0.8817 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6898 -0.9416 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 -1.3070 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 0.2890 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.7698 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 0.7786 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7921 1.9884 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.6483 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 1.1805 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 3.4608 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 3.1925 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 1.3673 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 2.5774 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 1.3843 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.1468 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -0.4143 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.4867 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.5033 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 4.0303 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 2.7649 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 4.6926 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 3.5642 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 5.9249 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 7.2861 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 4.8499 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.6401 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 3.6723 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 4.6394 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3466 4.5112 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 6.4824 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 9.5228 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 8.7617 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 6.8050 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 1.1526 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 1.0648 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.3497 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 1.3124 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.9427 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 0.3673 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5055 -2.2650 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 -0.8572 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -0.4354 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3438 0.6354 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 -0.4336 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6155 0.1809 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4095 -1.9557 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -2.8773 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -5.9435 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -4.9195 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -4.8809 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4057 -6.9193 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -5.9457 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -4.2214 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -5.7031 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -4.7552 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -3.5711 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -4.5937 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -5.6616 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -7.7757 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -6.8532 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -1.7590 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.6526 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -2.0317 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -2.0314 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -4.0854 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.9215 -0.5116 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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
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 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 2 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 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
28 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 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
51 53 2 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 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 2 0 0 0 0
65 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
73 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 15 1 0 0 0 0
36 30 1 0 0 0 0
61 56 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 1 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 6 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
47132 1 0 0 0 0
48133 1 1 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
58142 1 6 0 0 0
59143 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
61146 1 1 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 1 0 0 0
74155 1 0 0 0 0
74156 1 0 0 0 0
75157 1 0 0 0 0
78158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015336
> <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])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H80N12O15/c1-3-28(2)12-10-8-6-4-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t28-,30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1
> <INCHI_KEY>
XJPJPGINMPTJPZ-QIGPMZCISA-N
> <FORMULA>
C51H80N12O15
> <MOLECULAR_WEIGHT>
1101.27
> <EXACT_MASS>
1100.586609924
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
116.46632024068208
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6S,9R,13S,16R,19R,22S,26R,27aS)-3,13,19-tris(carbamoylmethyl)-26-hydroxy-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11R)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-4.583069499333334
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.3121255730901
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49602202153119
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8876985202717496
> <JCHEM_POLAR_SURFACE_AREA>
457.05999999999995
> <JCHEM_REFRACTIVITY>
276.0231000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6S,9R,13S,16R,19R,22S,26R,27aS)-3,13,19-tris(carbamoylmethyl)-26-hydroxy-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11R)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015336 (Iturin F2)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
13.3341 -3.0306 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0236 -2.4411 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3347 -1.2766 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1526 -1.8209 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0791 -0.6575 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 -0.1341 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9304 0.4997 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1567 -0.5026 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8472 0.0766 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 1.1993 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 1.9082 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 2.6215 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 1.8507 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.9028 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 0.0603 -1.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2411 0.9772 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 2.0027 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.7355 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 3.2944 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.6795 0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4204 4.2849 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 5.4620 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 6.2913 0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 5.7694 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 4.6033 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 5.8561 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 4.3157 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 3.4145 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6838 4.2524 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 5.4614 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 5.4028 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4464 6.5360 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 7.7308 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 8.8809 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 7.8071 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 6.6983 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 2.8866 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 3.7760 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.5774 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 0.8029 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3209 1.3273 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6212 0.4594 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 0.9561 -3.7763 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 -0.6937 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.6542 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -1.3014 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.4461 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 -1.3886 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7025 -0.4431 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8792 -0.6663 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6556 -1.8880 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4490 -2.2768 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 -2.5775 2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 -2.6705 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2175 -2.6030 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 -3.9858 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.1166 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8114 -5.4713 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9440 -6.8090 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -5.0360 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -4.6946 1.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0908 -4.1077 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -3.3220 3.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.2841 1.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -3.8990 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5877 -5.0044 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -5.9574 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -6.9627 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -5.9419 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -2.6088 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -1.7362 1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.0856 0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.7808 1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3568 -2.4141 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -3.7849 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.9614 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -3.1753 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -0.9357 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2642 -3.3733 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0850 -2.2019 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6352 -3.8601 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 -3.1871 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 -2.0920 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 -0.4998 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6973 -2.7881 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1942 -1.1089 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1737 -2.0834 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3542 0.1727 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6027 -1.4372 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.9341 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7623 0.6082 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2252 1.4153 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3367 0.8817 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6898 -0.9416 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 -1.3070 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2537 0.2890 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.7698 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 0.7786 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7921 1.9884 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.6483 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 1.1805 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 3.4608 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 3.1925 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 1.3673 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 2.5774 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 1.3843 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.1468 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -0.4143 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.4867 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.5033 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 4.0303 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 2.7649 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 4.6926 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 3.5642 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 5.9249 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 7.2861 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 4.8499 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.6401 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 3.6723 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 4.6394 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3466 4.5112 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 6.4824 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 9.5228 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 8.7617 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 6.8050 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 1.1526 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 1.0648 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 2.3497 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 1.3124 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.9427 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 0.3673 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5055 -2.2650 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 -0.8572 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -0.4354 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3438 0.6354 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 -0.4336 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6155 0.1809 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4095 -1.9557 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9892 -2.8773 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -5.9435 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4706 -4.9195 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3722 -4.8809 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4057 -6.9193 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -5.9457 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -4.2214 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -5.7031 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -4.7552 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -3.5711 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -4.5937 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -5.6616 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -7.7757 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -6.8532 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -1.7590 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.6526 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 -2.0317 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -2.0314 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -4.0854 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.9215 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 2 0
28 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
65 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 2 0
76 78 1 0
78 15 1 0
36 30 1 0
61 56 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 1
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
12103 1 0
13104 1 0
13105 1 0
14106 1 0
14107 1 0
15108 1 6
16109 1 0
16110 1 0
19111 1 0
20112 1 1
21113 1 0
21114 1 0
23115 1 0
23116 1 0
27117 1 0
28118 1 6
29119 1 0
29120 1 0
31121 1 0
32122 1 0
34123 1 0
35124 1 0
36125 1 0
39126 1 0
40127 1 6
41128 1 0
41129 1 0
43130 1 0
43131 1 0
47132 1 0
48133 1 1
49134 1 0
49135 1 0
50136 1 0
50137 1 0
52138 1 0
52139 1 0
57140 1 0
57141 1 0
58142 1 6
59143 1 0
60144 1 0
60145 1 0
61146 1 1
64147 1 0
65148 1 6
66149 1 0
66150 1 0
68151 1 0
68152 1 0
72153 1 0
73154 1 1
74155 1 0
74156 1 0
75157 1 0
78158 1 0
M END
PDB for NP0015336 (Iturin F2)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 13.334 -3.031 1.887 0.00 0.00 C+0 HETATM 2 C UNK 0 12.024 -2.441 1.396 0.00 0.00 C+0 HETATM 3 C UNK 0 12.335 -1.277 0.480 0.00 0.00 C+0 HETATM 4 C UNK 0 13.153 -1.821 -0.669 0.00 0.00 C+0 HETATM 5 C UNK 0 11.079 -0.658 -0.079 0.00 0.00 C+0 HETATM 6 C UNK 0 10.179 -0.134 0.998 0.00 0.00 C+0 HETATM 7 C UNK 0 8.930 0.500 0.449 0.00 0.00 C+0 HETATM 8 C UNK 0 8.157 -0.503 -0.335 0.00 0.00 C+0 HETATM 9 C UNK 0 6.847 0.077 -0.918 0.00 0.00 C+0 HETATM 10 C UNK 0 7.134 1.199 -1.821 0.00 0.00 C+0 HETATM 11 C UNK 0 6.088 1.908 -2.554 0.00 0.00 C+0 HETATM 12 C UNK 0 4.997 2.622 -1.890 0.00 0.00 C+0 HETATM 13 C UNK 0 3.988 1.851 -1.109 0.00 0.00 C+0 HETATM 14 C UNK 0 3.305 0.903 -2.095 0.00 0.00 C+0 HETATM 15 C UNK 0 2.238 0.060 -1.409 0.00 0.00 C+0 HETATM 16 C UNK 0 1.241 0.977 -0.796 0.00 0.00 C+0 HETATM 17 C UNK 0 0.798 2.003 -1.778 0.00 0.00 C+0 HETATM 18 O UNK 0 0.733 1.736 -3.028 0.00 0.00 O+0 HETATM 19 N UNK 0 0.445 3.294 -1.300 0.00 0.00 N+0 HETATM 20 C UNK 0 0.212 3.680 0.050 0.00 0.00 C+0 HETATM 21 C UNK 0 1.420 4.285 0.740 0.00 0.00 C+0 HETATM 22 C UNK 0 1.980 5.462 0.068 0.00 0.00 C+0 HETATM 23 N UNK 0 2.977 6.291 0.637 0.00 0.00 N+0 HETATM 24 O UNK 0 1.556 5.769 -1.093 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.926 4.603 0.183 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.594 5.856 0.150 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.271 4.316 0.337 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.145 3.414 -0.381 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.684 4.252 -1.538 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.406 5.461 -1.080 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.742 5.403 -0.790 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.446 6.536 -0.352 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.818 7.731 -0.202 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.488 8.881 0.234 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.482 7.807 -0.489 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.800 6.698 -0.917 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.217 2.887 0.470 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.770 3.776 1.228 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.723 1.577 0.581 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.085 0.803 -0.578 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.321 1.327 -1.295 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.621 0.459 -2.461 0.00 0.00 C+0 HETATM 43 N UNK 0 -6.330 0.956 -3.776 0.00 0.00 N+0 HETATM 44 O UNK 0 -7.118 -0.694 -2.373 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.130 -0.654 -0.392 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.171 -1.301 -0.975 0.00 0.00 O+0 HETATM 47 N UNK 0 -6.042 -1.446 0.308 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.531 -1.389 1.664 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.702 -0.443 1.783 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.879 -0.666 0.945 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.656 -1.888 1.104 0.00 0.00 C+0 HETATM 52 N UNK 0 -10.449 -2.277 -0.045 0.00 0.00 N+0 HETATM 53 O UNK 0 -9.674 -2.578 2.128 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.744 -2.671 2.349 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.218 -2.603 3.567 0.00 0.00 O+0 HETATM 56 N UNK 0 -6.533 -3.986 1.942 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.423 -5.117 1.588 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.811 -5.471 0.224 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.944 -6.809 -0.045 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.334 -5.036 0.326 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.258 -4.695 1.754 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.091 -4.108 2.334 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.302 -3.322 3.339 0.00 0.00 O+0 HETATM 64 N UNK 0 -2.764 -4.284 1.950 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.102 -3.899 0.720 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.588 -5.004 -0.083 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.641 -5.957 0.497 0.00 0.00 C+0 HETATM 68 N UNK 0 0.020 -6.963 -0.280 0.00 0.00 N+0 HETATM 69 O UNK 0 -0.361 -5.942 1.705 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.398 -2.609 0.807 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.254 -1.736 1.360 0.00 0.00 O+0 HETATM 72 N UNK 0 -0.178 -2.086 0.490 0.00 0.00 N+0 HETATM 73 C UNK 0 1.063 -1.781 1.135 0.00 0.00 C+0 HETATM 74 C UNK 0 1.357 -2.414 2.441 0.00 0.00 C+0 HETATM 75 O UNK 0 1.446 -3.785 2.466 0.00 0.00 O+0 HETATM 76 C UNK 0 2.202 -1.961 0.158 0.00 0.00 C+0 HETATM 77 O UNK 0 2.596 -3.175 0.035 0.00 0.00 O+0 HETATM 78 N UNK 0 2.817 -0.936 -0.579 0.00 0.00 N+0 HETATM 79 H UNK 0 13.264 -3.373 2.955 0.00 0.00 H+0 HETATM 80 H UNK 0 14.085 -2.202 1.869 0.00 0.00 H+0 HETATM 81 H UNK 0 13.635 -3.860 1.244 0.00 0.00 H+0 HETATM 82 H UNK 0 11.388 -3.187 0.913 0.00 0.00 H+0 HETATM 83 H UNK 0 11.500 -2.092 2.334 0.00 0.00 H+0 HETATM 84 H UNK 0 12.925 -0.500 1.032 0.00 0.00 H+0 HETATM 85 H UNK 0 12.697 -2.788 -0.973 0.00 0.00 H+0 HETATM 86 H UNK 0 13.194 -1.109 -1.507 0.00 0.00 H+0 HETATM 87 H UNK 0 14.174 -2.083 -0.298 0.00 0.00 H+0 HETATM 88 H UNK 0 11.354 0.173 -0.746 0.00 0.00 H+0 HETATM 89 H UNK 0 10.603 -1.437 -0.708 0.00 0.00 H+0 HETATM 90 H UNK 0 9.877 -0.934 1.724 0.00 0.00 H+0 HETATM 91 H UNK 0 10.762 0.608 1.597 0.00 0.00 H+0 HETATM 92 H UNK 0 9.225 1.415 -0.105 0.00 0.00 H+0 HETATM 93 H UNK 0 8.337 0.882 1.325 0.00 0.00 H+0 HETATM 94 H UNK 0 8.690 -0.942 -1.172 0.00 0.00 H+0 HETATM 95 H UNK 0 7.839 -1.307 0.359 0.00 0.00 H+0 HETATM 96 H UNK 0 6.254 0.289 -0.011 0.00 0.00 H+0 HETATM 97 H UNK 0 6.374 -0.770 -1.440 0.00 0.00 H+0 HETATM 98 H UNK 0 7.862 0.779 -2.611 0.00 0.00 H+0 HETATM 99 H UNK 0 7.792 1.988 -1.336 0.00 0.00 H+0 HETATM 100 H UNK 0 6.593 2.648 -3.267 0.00 0.00 H+0 HETATM 101 H UNK 0 5.631 1.181 -3.322 0.00 0.00 H+0 HETATM 102 H UNK 0 5.359 3.461 -1.225 0.00 0.00 H+0 HETATM 103 H UNK 0 4.378 3.192 -2.674 0.00 0.00 H+0 HETATM 104 H UNK 0 4.379 1.367 -0.242 0.00 0.00 H+0 HETATM 105 H UNK 0 3.156 2.577 -0.826 0.00 0.00 H+0 HETATM 106 H UNK 0 2.990 1.384 -3.010 0.00 0.00 H+0 HETATM 107 H UNK 0 4.089 0.147 -2.411 0.00 0.00 H+0 HETATM 108 H UNK 0 1.690 -0.414 -2.298 0.00 0.00 H+0 HETATM 109 H UNK 0 1.636 1.487 0.112 0.00 0.00 H+0 HETATM 110 H UNK 0 0.294 0.503 -0.458 0.00 0.00 H+0 HETATM 111 H UNK 0 0.348 4.030 -2.067 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.014 2.765 0.692 0.00 0.00 H+0 HETATM 113 H UNK 0 0.987 4.693 1.720 0.00 0.00 H+0 HETATM 114 H UNK 0 2.166 3.564 1.078 0.00 0.00 H+0 HETATM 115 H UNK 0 3.654 5.925 1.325 0.00 0.00 H+0 HETATM 116 H UNK 0 3.029 7.286 0.360 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.783 4.850 1.122 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.502 2.640 -0.841 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.222 3.672 -2.280 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.756 4.639 -2.058 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.347 4.511 -0.871 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.507 6.482 -0.126 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.929 9.523 -0.412 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.981 8.762 -0.370 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.749 6.805 -1.137 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.841 1.153 1.566 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.249 1.065 -1.310 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.111 2.350 -1.703 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.168 1.312 -0.614 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.573 1.943 -4.007 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.887 0.367 -4.505 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.505 -2.265 -0.229 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.742 -0.857 2.320 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.019 -0.435 2.883 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.344 0.635 1.672 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.693 -0.434 -0.149 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.616 0.181 1.219 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.409 -1.956 -0.128 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.989 -2.877 -0.744 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.113 -5.944 2.264 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.471 -4.920 1.569 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.372 -4.881 -0.505 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.406 -6.919 -0.913 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.762 -5.946 0.035 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.240 -4.221 -0.387 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.463 -5.703 2.305 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.071 -4.755 2.632 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.035 -3.571 -0.006 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.154 -4.594 -1.047 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.430 -5.662 -0.503 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.483 -7.776 -0.645 0.00 0.00 H+0 HETATM 152 H UNK 0 1.030 -6.853 -0.470 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.115 -1.759 -0.570 0.00 0.00 H+0 HETATM 154 H UNK 0 1.062 -0.653 1.382 0.00 0.00 H+0 HETATM 155 H UNK 0 0.645 -2.032 3.225 0.00 0.00 H+0 HETATM 156 H UNK 0 2.354 -2.031 2.829 0.00 0.00 H+0 HETATM 157 H UNK 0 2.363 -4.085 2.581 0.00 0.00 H+0 HETATM 158 H UNK 0 3.895 -0.922 -0.512 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 5 84 CONECT 4 3 85 86 87 CONECT 5 3 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 94 95 CONECT 9 8 10 96 97 CONECT 10 9 11 98 99 CONECT 11 10 12 100 101 CONECT 12 11 13 102 103 CONECT 13 12 14 104 105 CONECT 14 13 15 106 107 CONECT 15 14 16 78 108 CONECT 16 15 17 109 110 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 111 CONECT 20 19 21 25 112 CONECT 21 20 22 113 114 CONECT 22 21 23 24 CONECT 23 22 115 116 CONECT 24 22 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 117 CONECT 28 27 29 37 118 CONECT 29 28 30 119 120 CONECT 30 29 31 36 CONECT 31 30 32 121 CONECT 32 31 33 122 CONECT 33 32 34 35 CONECT 34 33 123 CONECT 35 33 36 124 CONECT 36 35 30 125 CONECT 37 28 38 39 CONECT 38 37 CONECT 39 37 40 126 CONECT 40 39 41 45 127 CONECT 41 40 42 128 129 CONECT 42 41 43 44 CONECT 43 42 130 131 CONECT 44 42 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 132 CONECT 48 47 49 54 133 CONECT 49 48 50 134 135 CONECT 50 49 51 136 137 CONECT 51 50 52 53 CONECT 52 51 138 139 CONECT 53 51 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 61 CONECT 57 56 58 140 141 CONECT 58 57 59 60 142 CONECT 59 58 143 CONECT 60 58 61 144 145 CONECT 61 60 62 56 146 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 147 CONECT 65 64 66 70 148 CONECT 66 65 67 149 150 CONECT 67 66 68 69 CONECT 68 67 151 152 CONECT 69 67 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 153 CONECT 73 72 74 76 154 CONECT 74 73 75 155 156 CONECT 75 74 157 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 15 158 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 19 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 23 CONECT 116 23 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 29 CONECT 121 31 CONECT 122 32 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 41 CONECT 130 43 CONECT 131 43 CONECT 132 47 CONECT 133 48 CONECT 134 49 CONECT 135 49 CONECT 136 50 CONECT 137 50 CONECT 138 52 CONECT 139 52 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 59 CONECT 144 60 CONECT 145 60 CONECT 146 61 CONECT 147 64 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 68 CONECT 152 68 CONECT 153 72 CONECT 154 73 CONECT 155 74 CONECT 156 74 CONECT 157 75 CONECT 158 78 MASTER 0 0 0 0 0 0 0 0 158 0 320 0 END SMILES for NP0015336 (Iturin F2)[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])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0015336 (Iturin F2)InChI=1S/C51H80N12O15/c1-3-28(2)12-10-8-6-4-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t28-,30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1 3D Structure for NP0015336 (Iturin F2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H80N12O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.58661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(6S,9R,13S,16R,19R,22S,26R,27aS)-3,13,19-tris(carbamoylmethyl)-26-hydroxy-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11R)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(6S,9R,13S,16R,19R,22S,26R,27aS)-3,13,19-tris(carbamoylmethyl)-26-hydroxy-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11R)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H80N12O15/c1-3-28(2)12-10-8-6-4-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t28?,30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XJPJPGINMPTJPZ-QIGPMZCISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58196768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
