Showing NP-Card for FR190293 (NP0006379)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:24:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006379 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR190293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR190293 is found in Tolypocladium and Tolypocladium parasiticum. FR190293 was first documented in 2006 (PMID: 16724456). Based on a literature review very few articles have been published on N-(6-{1,2-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethyl}-5,8,11,17,20,21,23,25-octahydroxy-3-[1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-(1-hydroxyethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl)-10,12-dimethyltetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006379 (FR190293)
Mrv1652307012119053D
163166 0 0 0 0 999 V2000
12.5273 -3.6784 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 -2.7766 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0625 -1.3428 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4589 -0.5511 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1271 -0.6578 -1.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6925 -0.5404 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9460 -1.8823 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3029 0.3325 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7372 1.7532 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1745 2.5195 -1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6421 2.5946 -1.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1846 3.1678 0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7327 3.3764 0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8788 2.1441 0.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4712 2.5215 0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5481 1.3858 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 0.5480 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 1.3298 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.3169 0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8662 -0.9773 1.2534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8829 -2.1051 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -2.3735 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.3734 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 -3.7627 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.3133 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -3.8062 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.7083 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.4967 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0274 -3.5576 -1.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2849 -4.6823 -2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.3227 -2.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4773 -2.5605 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.3620 -1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5488 -2.1615 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.8024 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -0.7916 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -2.5549 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4986 -2.8173 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8628 -1.6198 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 -3.6712 -1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6576 -4.9992 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -6.1107 -1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -5.2325 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 -1.9676 1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 -0.7353 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.8250 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 0.6286 1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6846 0.7545 0.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9447 -0.2509 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 2.0679 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7884 3.1594 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 2.1525 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 3.3997 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1922 3.6215 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1210 2.6109 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4394 2.8595 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6996 1.3946 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5904 0.3223 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6761 -0.6596 -1.7624 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.5484 -1.6741 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4937 0.2249 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1124 -1.4874 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3780 1.1744 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 1.6686 2.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 2.4867 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 3.7567 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 2.1871 2.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1134 1.4061 3.7494 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8639 2.4304 4.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6069 2.2736 5.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 3.7823 4.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5491 3.3944 2.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.0045 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 5.2429 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 3.1883 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1568 2.9621 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2755 4.2479 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 2.2336 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.9630 1.7135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 0.7091 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -0.2593 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5894 -4.2419 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 -3.0878 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3583 -4.3694 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -3.1283 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -2.9875 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0598 -1.3188 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7478 -0.7202 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4321 -0.9805 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6959 0.4980 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5227 0.4054 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2283 -1.0770 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -0.0246 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1689 -2.4403 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 -2.4562 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8288 -1.6775 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5396 -0.0799 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 0.3620 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5140 2.3283 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8707 1.8025 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6003 3.5416 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4417 1.9902 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 1.5713 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3063 3.2231 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 4.1436 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 2.4720 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 3.7073 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 4.2084 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.2840 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.8210 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 2.8502 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 3.3850 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 2.0970 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.0108 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -1.2351 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -0.7889 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -1.7677 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -2.6694 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -4.2281 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -4.1494 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -2.7748 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -4.2511 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.4913 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -4.6841 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -1.9710 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -3.6460 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -2.1570 -4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -2.0216 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 -0.5399 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -0.9571 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -3.5640 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -3.3386 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -1.6541 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.7715 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 -3.1000 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -5.9639 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -7.0657 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -2.6671 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 0.7689 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 0.5336 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9408 0.0458 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 2.1926 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 3.8738 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 4.2188 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5166 4.5838 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1282 2.1024 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6150 -1.5348 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1283 0.2036 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 1.8071 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.5913 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.7500 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.7232 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 2.4272 5.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 1.3844 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 4.2142 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 4.4418 4.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 3.8310 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 2.3733 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 4.5500 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 4.0832 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 5.0373 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 2.2241 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 2.0716 2.7992 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
6 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 2 0 0 0 0
16 18 1 0 0 0 0
18 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
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 1 0 0 0 0
44 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 1 0 0 0
59 60 2 0 0 0 0
59 61 2 0 0 0 0
59 62 1 0 0 0 0
57 63 2 0 0 0 0
47 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 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 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 19 1 0 0 0 0
34 28 1 0 0 0 0
63 52 1 0 0 0 0
72 67 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 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 6 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
18113 1 0 0 0 0
19114 1 6 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 6 0 0 0
22118 1 0 0 0 0
23119 1 6 0 0 0
24120 1 0 0 0 0
25121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 1 0 0 0
30124 1 0 0 0 0
31125 1 6 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
32128 1 0 0 0 0
33129 1 0 0 0 0
33130 1 0 0 0 0
37131 1 1 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
42136 1 0 0 0 0
42137 1 0 0 0 0
44138 1 0 0 0 0
47139 1 6 0 0 0
48140 1 1 0 0 0
49141 1 0 0 0 0
50142 1 6 0 0 0
51143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
56146 1 0 0 0 0
62147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
67150 1 6 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 1 0 0 0
70154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
75157 1 6 0 0 0
76158 1 1 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
79163 1 0 0 0 0
M END
3D MOL for NP0006379 (FR190293)
RDKit 3D
163166 0 0 0 0 0 0 0 0999 V2000
12.5273 -3.6784 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 -2.7766 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0625 -1.3428 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4589 -0.5511 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1271 -0.6578 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6925 -0.5404 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9460 -1.8823 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3029 0.3325 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7372 1.7532 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 2.5195 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 2.5946 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1846 3.1678 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 3.3764 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 2.1441 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 2.5215 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.3858 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 0.5480 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 1.3298 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.3169 0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8662 -0.9773 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -2.1051 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -2.3735 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.3734 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 -3.7627 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.3133 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -3.8062 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.7083 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.4967 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0274 -3.5576 -1.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2849 -4.6823 -2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.3227 -2.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4773 -2.5605 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.3620 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -2.1615 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.8024 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -0.7916 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -2.5549 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4986 -2.8173 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8628 -1.6198 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 -3.6712 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6576 -4.9992 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -6.1107 -1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -5.2325 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 -1.9676 1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 -0.7353 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.8250 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 0.6286 1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6846 0.7545 0.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9447 -0.2509 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 2.0679 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7884 3.1594 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 2.1525 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 3.3997 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1922 3.6215 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1210 2.6109 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4394 2.8595 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6996 1.3946 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5904 0.3223 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6761 -0.6596 -1.7624 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.5484 -1.6741 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4937 0.2249 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1124 -1.4874 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3780 1.1744 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 1.6686 2.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 2.4867 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 3.7567 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 2.1871 2.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1134 1.4061 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 2.4304 4.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6069 2.2736 5.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 3.7823 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 3.3944 2.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.0045 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 5.2429 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 3.1883 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1568 2.9621 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2755 4.2479 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 2.2336 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.9630 1.7135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 0.7091 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -0.2593 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5894 -4.2419 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 -3.0878 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3583 -4.3694 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -3.1283 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -2.9875 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0598 -1.3188 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7478 -0.7202 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4321 -0.9805 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6959 0.4980 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5227 0.4054 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2283 -1.0770 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -0.0246 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1689 -2.4403 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 -2.4562 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8288 -1.6775 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5396 -0.0799 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 0.3620 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5140 2.3283 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8707 1.8025 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6003 3.5416 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4417 1.9902 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 1.5713 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3063 3.2231 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 4.1436 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 2.4720 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 3.7073 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 4.2084 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.2840 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.8210 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 2.8502 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 3.3850 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 2.0970 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.0108 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -1.2351 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -0.7889 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -1.7677 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -2.6694 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -4.2281 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -4.1494 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -2.7748 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -4.2511 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.4913 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -4.6841 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -1.9710 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -3.6460 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -2.1570 -4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -2.0216 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 -0.5399 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -0.9571 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -3.5640 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -3.3386 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -1.6541 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.7715 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 -3.1000 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -5.9639 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -7.0657 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -2.6671 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 0.7689 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 0.5336 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9408 0.0458 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 2.1926 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 3.8738 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 4.2188 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5166 4.5838 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1282 2.1024 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6150 -1.5348 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1283 0.2036 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 1.8071 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.5913 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.7500 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.7232 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 2.4272 5.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 1.3844 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 4.2142 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 4.4418 4.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 3.8310 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 2.3733 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 4.5500 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 4.0832 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 5.0373 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 2.2241 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 2.0716 2.7992 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
6 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 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
37 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
59 58 1 1
59 60 2 0
59 61 2 0
59 62 1 0
57 63 2 0
47 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 19 1 0
34 28 1 0
63 52 1 0
72 67 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 6
7 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
14110 1 0
15111 1 0
15112 1 0
18113 1 0
19114 1 6
20115 1 0
20116 1 0
21117 1 6
22118 1 0
23119 1 6
24120 1 0
25121 1 0
28122 1 6
29123 1 1
30124 1 0
31125 1 6
32126 1 0
32127 1 0
32128 1 0
33129 1 0
33130 1 0
37131 1 1
38132 1 6
39133 1 0
40134 1 0
40135 1 0
42136 1 0
42137 1 0
44138 1 0
47139 1 6
48140 1 1
49141 1 0
50142 1 6
51143 1 0
53144 1 0
54145 1 0
56146 1 0
62147 1 0
63148 1 0
64149 1 0
67150 1 6
68151 1 0
68152 1 0
69153 1 1
70154 1 0
71155 1 0
71156 1 0
75157 1 6
76158 1 1
77159 1 0
77160 1 0
77161 1 0
78162 1 0
79163 1 0
M END
3D SDF for NP0006379 (FR190293)
Mrv1652307012119053D
163166 0 0 0 0 999 V2000
12.5273 -3.6784 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 -2.7766 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0625 -1.3428 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4589 -0.5511 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1271 -0.6578 -1.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6925 -0.5404 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9460 -1.8823 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3029 0.3325 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7372 1.7532 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1745 2.5195 -1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6421 2.5946 -1.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1846 3.1678 0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7327 3.3764 0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8788 2.1441 0.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4712 2.5215 0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5481 1.3858 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 0.5480 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 1.3298 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.3169 0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8662 -0.9773 1.2534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8829 -2.1051 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -2.3735 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.3734 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 -3.7627 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.3133 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -3.8062 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.7083 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.4967 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0274 -3.5576 -1.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2849 -4.6823 -2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.3227 -2.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4773 -2.5605 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.3620 -1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5488 -2.1615 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.8024 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -0.7916 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -2.5549 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4986 -2.8173 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8628 -1.6198 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 -3.6712 -1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6576 -4.9992 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -6.1107 -1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -5.2325 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 -1.9676 1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 -0.7353 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.8250 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 0.6286 1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6846 0.7545 0.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9447 -0.2509 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 2.0679 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7884 3.1594 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 2.1525 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 3.3997 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1922 3.6215 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1210 2.6109 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4394 2.8595 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6996 1.3946 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5904 0.3223 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6761 -0.6596 -1.7624 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.5484 -1.6741 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4937 0.2249 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1124 -1.4874 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3780 1.1744 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 1.6686 2.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 2.4867 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 3.7567 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 2.1871 2.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1134 1.4061 3.7494 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8639 2.4304 4.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6069 2.2736 5.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 3.7823 4.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5491 3.3944 2.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.0045 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 5.2429 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 3.1883 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1568 2.9621 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2755 4.2479 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 2.2336 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.9630 1.7135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 0.7091 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -0.2593 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5894 -4.2419 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 -3.0878 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3583 -4.3694 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -3.1283 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -2.9875 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0598 -1.3188 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7478 -0.7202 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4321 -0.9805 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6959 0.4980 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5227 0.4054 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2283 -1.0770 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -0.0246 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1689 -2.4403 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 -2.4562 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8288 -1.6775 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5396 -0.0799 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 0.3620 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5140 2.3283 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8707 1.8025 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6003 3.5416 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4417 1.9902 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 1.5713 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3063 3.2231 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 4.1436 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 2.4720 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 3.7073 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 4.2084 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.2840 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.8210 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 2.8502 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 3.3850 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 2.0970 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.0108 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -1.2351 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -0.7889 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -1.7677 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -2.6694 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -4.2281 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -4.1494 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -2.7748 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -4.2511 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.4913 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -4.6841 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -1.9710 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -3.6460 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -2.1570 -4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -2.0216 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 -0.5399 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -0.9571 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -3.5640 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -3.3386 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -1.6541 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.7715 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 -3.1000 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -5.9639 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -7.0657 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -2.6671 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 0.7689 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 0.5336 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9408 0.0458 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 2.1926 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 3.8738 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 4.2188 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5166 4.5838 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1282 2.1024 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6150 -1.5348 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1283 0.2036 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 1.8071 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.5913 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.7500 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.7232 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 2.4272 5.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 1.3844 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 4.2142 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 4.4418 4.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 3.8310 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 2.3733 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 4.5500 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 4.0832 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 5.0373 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 2.2241 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 2.0716 2.7992 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
6 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 2 0 0 0 0
16 18 1 0 0 0 0
18 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
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 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 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 1 0 0 0 0
44 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
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 1 0 0 0
59 60 2 0 0 0 0
59 61 2 0 0 0 0
59 62 1 0 0 0 0
57 63 2 0 0 0 0
47 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 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 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 19 1 0 0 0 0
34 28 1 0 0 0 0
63 52 1 0 0 0 0
72 67 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 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 6 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
18113 1 0 0 0 0
19114 1 6 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 6 0 0 0
22118 1 0 0 0 0
23119 1 6 0 0 0
24120 1 0 0 0 0
25121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 1 0 0 0
30124 1 0 0 0 0
31125 1 6 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
32128 1 0 0 0 0
33129 1 0 0 0 0
33130 1 0 0 0 0
37131 1 1 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
42136 1 0 0 0 0
42137 1 0 0 0 0
44138 1 0 0 0 0
47139 1 6 0 0 0
48140 1 1 0 0 0
49141 1 0 0 0 0
50142 1 6 0 0 0
51143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
56146 1 0 0 0 0
62147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
67150 1 6 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 1 0 0 0
70154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
75157 1 6 0 0 0
76158 1 1 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
79163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006379
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t24-,25-,26-,27+,29+,30-,31-,33+,34+,38-,39-,40+,41-,42-,43+,44-,47+/m0/s1
> <INCHI_KEY>
QWGUIASLEIZFMB-UHFFFAOYSA-N
> <FORMULA>
C51H82N8O21S
> <MOLECULAR_WEIGHT>
1175.31
> <EXACT_MASS>
1174.531522866
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
120.01578089859022
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(1R,2S)-2-[(3S,6R,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-[(10S,12S)-10,12-dimethyltetradecanamido]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-5.603437393557313
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.055328422243615
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1882573052646093
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7756864493927678
> <JCHEM_POLAR_SURFACE_AREA>
474.88
> <JCHEM_REFRACTIVITY>
280.57790000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(1R,2S)-2-[(3S,6R,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-[(10S,12S)-10,12-dimethyltetradecanamido]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006379 (FR190293)
RDKit 3D
163166 0 0 0 0 0 0 0 0999 V2000
12.5273 -3.6784 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9130 -2.7766 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0625 -1.3428 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4589 -0.5511 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1271 -0.6578 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6925 -0.5404 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9460 -1.8823 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3029 0.3325 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7372 1.7532 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 2.5195 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 2.5946 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1846 3.1678 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 3.3764 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 2.1441 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 2.5215 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.3858 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 0.5480 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 1.3298 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.3169 0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8662 -0.9773 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -2.1051 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -2.3735 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.3734 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9793 -3.7627 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.3133 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -3.8062 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.7083 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.4967 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0274 -3.5576 -1.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2849 -4.6823 -2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.3227 -2.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4773 -2.5605 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.3620 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -2.1615 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.8024 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -0.7916 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -2.5549 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4986 -2.8173 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8628 -1.6198 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 -3.6712 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6576 -4.9992 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -6.1107 -1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -5.2325 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 -1.9676 1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 -0.7353 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.8250 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 0.6286 1.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6846 0.7545 0.8057 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9447 -0.2509 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 2.0679 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7884 3.1594 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 2.1525 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8904 3.3997 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1922 3.6215 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1210 2.6109 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4394 2.8595 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6996 1.3946 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5904 0.3223 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6761 -0.6596 -1.7624 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.5484 -1.6741 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4937 0.2249 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1124 -1.4874 -1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3780 1.1744 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 1.6686 2.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 2.4867 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 3.7567 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 2.1871 2.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1134 1.4061 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 2.4304 4.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6069 2.2736 5.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 3.7823 4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 3.3944 2.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.0045 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 5.2429 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 3.1883 1.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1568 2.9621 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2755 4.2479 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 2.2336 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.9630 1.7135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 0.7091 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -0.2593 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5894 -4.2419 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3647 -3.0878 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3583 -4.3694 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -3.1283 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2827 -2.9875 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0598 -1.3188 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7478 -0.7202 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4321 -0.9805 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6959 0.4980 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5227 0.4054 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2283 -1.0770 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -0.0246 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1689 -2.4403 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 -2.4562 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8288 -1.6775 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5396 -0.0799 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 0.3620 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5140 2.3283 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8707 1.8025 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6003 3.5416 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4417 1.9902 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 1.5713 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3063 3.2231 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 4.1436 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5129 2.4720 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 3.7073 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 4.2084 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.2840 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.8210 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 2.8502 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 3.3850 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 2.0970 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.0108 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 -1.2351 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -0.7889 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -1.7677 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -2.6694 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -4.2281 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -4.1494 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -2.7748 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 -4.2511 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.4913 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -4.6841 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -1.9710 -3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -3.6460 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -2.1570 -4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3846 -2.0216 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 -0.5399 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 -0.9571 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -3.5640 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -3.3386 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -1.6541 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -3.7715 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 -3.1000 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -5.9639 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -7.0657 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -2.6671 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 0.7689 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 0.5336 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9408 0.0458 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 2.1926 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 3.8738 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 4.2188 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5166 4.5838 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1282 2.1024 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6150 -1.5348 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1283 0.2036 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 1.8071 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.5913 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 0.7500 3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.7232 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 2.4272 5.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 1.3844 5.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 4.2142 4.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 4.4418 4.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 3.8310 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 2.3733 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 4.5500 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 4.0832 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 5.0373 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 2.2241 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 2.0716 2.7992 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
6 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 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
37 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
59 58 1 1
59 60 2 0
59 61 2 0
59 62 1 0
57 63 2 0
47 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 19 1 0
34 28 1 0
63 52 1 0
72 67 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 6
7 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
14110 1 0
15111 1 0
15112 1 0
18113 1 0
19114 1 6
20115 1 0
20116 1 0
21117 1 6
22118 1 0
23119 1 6
24120 1 0
25121 1 0
28122 1 6
29123 1 1
30124 1 0
31125 1 6
32126 1 0
32127 1 0
32128 1 0
33129 1 0
33130 1 0
37131 1 1
38132 1 6
39133 1 0
40134 1 0
40135 1 0
42136 1 0
42137 1 0
44138 1 0
47139 1 6
48140 1 1
49141 1 0
50142 1 6
51143 1 0
53144 1 0
54145 1 0
56146 1 0
62147 1 0
63148 1 0
64149 1 0
67150 1 6
68151 1 0
68152 1 0
69153 1 1
70154 1 0
71155 1 0
71156 1 0
75157 1 6
76158 1 1
77159 1 0
77160 1 0
77161 1 0
78162 1 0
79163 1 0
M END
PDB for NP0006379 (FR190293)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 12.527 -3.678 -1.257 0.00 0.00 C+0 HETATM 2 C UNK 0 12.913 -2.777 -0.120 0.00 0.00 C+0 HETATM 3 C UNK 0 13.063 -1.343 -0.447 0.00 0.00 C+0 HETATM 4 C UNK 0 13.459 -0.551 0.817 0.00 0.00 C+0 HETATM 5 C UNK 0 12.127 -0.658 -1.325 0.00 0.00 C+0 HETATM 6 C UNK 0 10.693 -0.540 -1.052 0.00 0.00 C+0 HETATM 7 C UNK 0 9.946 -1.882 -0.969 0.00 0.00 C+0 HETATM 8 C UNK 0 10.303 0.333 0.110 0.00 0.00 C+0 HETATM 9 C UNK 0 10.737 1.753 -0.018 0.00 0.00 C+0 HETATM 10 C UNK 0 10.175 2.519 -1.159 0.00 0.00 C+0 HETATM 11 C UNK 0 8.642 2.595 -1.109 0.00 0.00 C+0 HETATM 12 C UNK 0 8.185 3.168 0.193 0.00 0.00 C+0 HETATM 13 C UNK 0 6.733 3.376 0.360 0.00 0.00 C+0 HETATM 14 C UNK 0 5.879 2.144 0.131 0.00 0.00 C+0 HETATM 15 C UNK 0 4.471 2.522 0.443 0.00 0.00 C+0 HETATM 16 C UNK 0 3.548 1.386 0.152 0.00 0.00 C+0 HETATM 17 O UNK 0 3.966 0.548 -0.684 0.00 0.00 O+0 HETATM 18 N UNK 0 2.304 1.330 0.812 0.00 0.00 N+0 HETATM 19 C UNK 0 1.315 0.317 0.593 0.00 0.00 C+0 HETATM 20 C UNK 0 1.866 -0.977 1.253 0.00 0.00 C+0 HETATM 21 C UNK 0 1.883 -2.105 0.253 0.00 0.00 C+0 HETATM 22 O UNK 0 3.217 -2.373 -0.150 0.00 0.00 O+0 HETATM 23 C UNK 0 1.240 -3.373 0.713 0.00 0.00 C+0 HETATM 24 O UNK 0 1.979 -3.763 1.891 0.00 0.00 O+0 HETATM 25 N UNK 0 -0.117 -3.313 1.116 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.289 -3.806 0.574 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.895 -4.708 1.327 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.972 -3.497 -0.687 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.027 -3.558 -1.836 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.285 -4.682 -2.648 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.344 -2.323 -2.675 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.477 -2.561 -3.625 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.762 -1.362 -1.590 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.549 -2.162 -0.694 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.685 -1.802 0.098 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.667 -0.792 0.845 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.983 -2.555 0.135 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.499 -2.817 -1.246 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.863 -1.620 -1.892 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.744 -3.671 -1.298 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.658 -4.999 -0.721 0.00 0.00 C+0 HETATM 42 N UNK 0 -7.212 -6.111 -1.426 0.00 0.00 N+0 HETATM 43 O UNK 0 -6.115 -5.232 0.373 0.00 0.00 O+0 HETATM 44 N UNK 0 -5.958 -1.968 1.019 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.026 -0.735 1.664 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.970 -0.825 2.967 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.153 0.629 1.091 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.685 0.755 0.806 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.945 -0.251 -0.112 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.029 2.068 0.251 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.788 3.159 1.094 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.443 2.152 -0.124 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.890 3.400 -0.597 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.192 3.622 -0.979 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.121 2.611 -0.910 0.00 0.00 C+0 HETATM 56 O UNK 0 -13.439 2.860 -1.303 0.00 0.00 O+0 HETATM 57 C UNK 0 -11.700 1.395 -0.452 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.590 0.322 -0.355 0.00 0.00 O+0 HETATM 59 S UNK 0 -12.676 -0.660 -1.762 0.00 0.00 S+0 HETATM 60 O UNK 0 -11.548 -1.674 -1.760 0.00 0.00 O+0 HETATM 61 O UNK 0 -12.494 0.225 -2.961 0.00 0.00 O+0 HETATM 62 O UNK 0 -14.112 -1.487 -1.869 0.00 0.00 O+0 HETATM 63 C UNK 0 -10.378 1.174 -0.065 0.00 0.00 C+0 HETATM 64 N UNK 0 -5.801 1.669 2.045 0.00 0.00 N+0 HETATM 65 C UNK 0 -4.699 2.487 2.172 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.917 3.757 1.995 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.292 2.187 2.477 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.113 1.406 3.749 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.864 2.430 4.793 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.607 2.274 5.373 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.966 3.782 4.082 0.00 0.00 C+0 HETATM 72 N UNK 0 -2.549 3.394 2.751 0.00 0.00 N+0 HETATM 73 C UNK 0 -1.632 4.005 1.847 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.601 5.243 1.708 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.653 3.188 1.015 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.157 2.962 -0.368 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.276 4.248 -1.194 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.169 2.234 -1.092 0.00 0.00 O+0 HETATM 79 N UNK 0 -0.359 1.963 1.714 0.00 0.00 N+0 HETATM 80 C UNK 0 0.061 0.709 1.273 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.754 -0.259 1.489 0.00 0.00 O+0 HETATM 82 H UNK 0 11.589 -4.242 -1.014 0.00 0.00 H+0 HETATM 83 H UNK 0 12.365 -3.088 -2.184 0.00 0.00 H+0 HETATM 84 H UNK 0 13.358 -4.369 -1.487 0.00 0.00 H+0 HETATM 85 H UNK 0 13.945 -3.128 0.229 0.00 0.00 H+0 HETATM 86 H UNK 0 12.283 -2.987 0.769 0.00 0.00 H+0 HETATM 87 H UNK 0 14.060 -1.319 -1.040 0.00 0.00 H+0 HETATM 88 H UNK 0 12.748 -0.720 1.644 0.00 0.00 H+0 HETATM 89 H UNK 0 14.432 -0.981 1.224 0.00 0.00 H+0 HETATM 90 H UNK 0 13.696 0.498 0.597 0.00 0.00 H+0 HETATM 91 H UNK 0 12.523 0.405 -1.463 0.00 0.00 H+0 HETATM 92 H UNK 0 12.228 -1.077 -2.371 0.00 0.00 H+0 HETATM 93 H UNK 0 10.238 -0.025 -1.956 0.00 0.00 H+0 HETATM 94 H UNK 0 10.169 -2.440 -0.053 0.00 0.00 H+0 HETATM 95 H UNK 0 10.024 -2.456 -1.914 0.00 0.00 H+0 HETATM 96 H UNK 0 8.829 -1.678 -0.887 0.00 0.00 H+0 HETATM 97 H UNK 0 10.540 -0.080 1.089 0.00 0.00 H+0 HETATM 98 H UNK 0 9.164 0.362 0.084 0.00 0.00 H+0 HETATM 99 H UNK 0 10.514 2.328 0.914 0.00 0.00 H+0 HETATM 100 H UNK 0 11.871 1.803 -0.137 0.00 0.00 H+0 HETATM 101 H UNK 0 10.600 3.542 -1.177 0.00 0.00 H+0 HETATM 102 H UNK 0 10.442 1.990 -2.103 0.00 0.00 H+0 HETATM 103 H UNK 0 8.230 1.571 -1.261 0.00 0.00 H+0 HETATM 104 H UNK 0 8.306 3.223 -1.935 0.00 0.00 H+0 HETATM 105 H UNK 0 8.698 4.144 0.343 0.00 0.00 H+0 HETATM 106 H UNK 0 8.513 2.472 1.024 0.00 0.00 H+0 HETATM 107 H UNK 0 6.559 3.707 1.420 0.00 0.00 H+0 HETATM 108 H UNK 0 6.324 4.208 -0.260 0.00 0.00 H+0 HETATM 109 H UNK 0 6.239 1.284 0.741 0.00 0.00 H+0 HETATM 110 H UNK 0 6.006 1.821 -0.928 0.00 0.00 H+0 HETATM 111 H UNK 0 4.418 2.850 1.503 0.00 0.00 H+0 HETATM 112 H UNK 0 4.115 3.385 -0.159 0.00 0.00 H+0 HETATM 113 H UNK 0 2.095 2.097 1.514 0.00 0.00 H+0 HETATM 114 H UNK 0 1.225 0.011 -0.465 0.00 0.00 H+0 HETATM 115 H UNK 0 1.141 -1.235 2.046 0.00 0.00 H+0 HETATM 116 H UNK 0 2.817 -0.789 1.745 0.00 0.00 H+0 HETATM 117 H UNK 0 1.377 -1.768 -0.674 0.00 0.00 H+0 HETATM 118 H UNK 0 3.207 -2.669 -1.114 0.00 0.00 H+0 HETATM 119 H UNK 0 1.455 -4.228 0.033 0.00 0.00 H+0 HETATM 120 H UNK 0 2.851 -4.149 1.623 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.239 -2.775 2.071 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.820 -4.251 -0.846 0.00 0.00 H+0 HETATM 123 H UNK 0 0.035 -3.491 -1.606 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.670 -4.684 -3.412 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.428 -1.971 -3.204 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.755 -3.646 -3.700 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.256 -2.157 -4.648 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.385 -2.022 -3.289 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.298 -0.540 -2.106 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.838 -0.957 -1.108 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.660 -3.564 0.549 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.760 -3.339 -1.886 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.722 -1.654 -2.332 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.968 -3.772 -2.406 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.611 -3.100 -0.859 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.877 -5.964 -2.192 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.922 -7.066 -1.145 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.790 -2.667 1.215 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.714 0.769 0.107 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.133 0.534 1.804 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.941 0.046 -1.033 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.448 2.193 -0.710 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.379 3.874 0.540 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.190 4.219 -0.665 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.517 4.584 -1.342 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.128 2.102 -1.240 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.615 -1.535 -0.999 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.128 0.204 0.288 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.590 1.807 2.774 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.806 1.591 1.668 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.987 0.750 3.966 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.262 0.723 3.625 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.639 2.427 5.624 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.537 1.384 5.774 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.976 4.214 4.131 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.254 4.442 4.611 0.00 0.00 H+0 HETATM 157 H UNK 0 0.264 3.831 0.904 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.083 2.373 -0.454 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.237 4.550 -1.446 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.928 4.083 -2.079 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.668 5.037 -0.529 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.366 2.224 -2.045 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.509 2.072 2.799 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 91 92 CONECT 6 5 7 8 93 CONECT 7 6 94 95 96 CONECT 8 6 9 97 98 CONECT 9 8 10 99 100 CONECT 10 9 11 101 102 CONECT 11 10 12 103 104 CONECT 12 11 13 105 106 CONECT 13 12 14 107 108 CONECT 14 13 15 109 110 CONECT 15 14 16 111 112 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 113 CONECT 19 18 20 80 114 CONECT 20 19 21 115 116 CONECT 21 20 22 23 117 CONECT 22 21 118 CONECT 23 21 24 25 119 CONECT 24 23 120 CONECT 25 23 26 121 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 122 CONECT 29 28 30 31 123 CONECT 30 29 124 CONECT 31 29 32 33 125 CONECT 32 31 126 127 128 CONECT 33 31 34 129 130 CONECT 34 33 35 28 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 44 131 CONECT 38 37 39 40 132 CONECT 39 38 133 CONECT 40 38 41 134 135 CONECT 41 40 42 43 CONECT 42 41 136 137 CONECT 43 41 CONECT 44 37 45 138 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 64 139 CONECT 48 47 49 50 140 CONECT 49 48 141 CONECT 50 48 51 52 142 CONECT 51 50 143 CONECT 52 50 53 63 CONECT 53 52 54 144 CONECT 54 53 55 145 CONECT 55 54 56 57 CONECT 56 55 146 CONECT 57 55 58 63 CONECT 58 57 59 CONECT 59 58 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 147 CONECT 63 57 52 148 CONECT 64 47 65 149 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 150 CONECT 68 67 69 151 152 CONECT 69 68 70 71 153 CONECT 70 69 154 CONECT 71 69 72 155 156 CONECT 72 71 73 67 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 157 CONECT 76 75 77 78 158 CONECT 77 76 159 160 161 CONECT 78 76 162 CONECT 79 75 80 163 CONECT 80 79 81 19 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 18 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 21 CONECT 118 22 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 28 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 32 CONECT 129 33 CONECT 130 33 CONECT 131 37 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 40 CONECT 136 42 CONECT 137 42 CONECT 138 44 CONECT 139 47 CONECT 140 48 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 53 CONECT 145 54 CONECT 146 56 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 67 CONECT 151 68 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 75 CONECT 158 76 CONECT 159 77 CONECT 160 77 CONECT 161 77 CONECT 162 78 CONECT 163 79 MASTER 0 0 0 0 0 0 0 0 163 0 332 0 END SMILES for NP0006379 (FR190293)[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0006379 (FR190293)InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t24-,25-,26-,27+,29+,30-,31-,33+,34+,38-,39-,40+,41-,42-,43+,44-,47+/m0/s1 3D Structure for NP0006379 (FR190293) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82N8O21S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1175.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1174.53152 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(1R,2S)-2-[(3S,6R,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-[(10S,12S)-10,12-dimethyltetradecanamido]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(1R,2S)-2-[(3S,6R,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-[(10S,12S)-10,12-dimethyltetradecanamido]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(NC1=O)C(C)O)C(O)C(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O21S/c1-6-24(2)17-25(3)13-11-9-7-8-10-12-14-37(66)53-30-20-34(64)47(72)57-49(74)41-42(67)26(4)22-59(41)51(76)39(33(63)21-36(52)65)55-48(73)40(44(69)43(68)28-15-16-32(62)35(18-28)80-81(77,78)79)56-46(71)31-19-29(61)23-58(31)50(75)38(27(5)60)54-45(30)70/h15-16,18,24-27,29-31,33-34,38-44,47,60-64,67-69,72H,6-14,17,19-23H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWGUIASLEIZFMB-UHFFFAOYSA-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 | NPA028495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 11651084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
