Showing NP-Card for Thiazomycin E1 (NP0008411)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:00:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiazomycin E1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiazomycin E1 is found in Actinokineospora fastidiosa, Amycolatopsis and Amycolatopsis fastidiosa. Based on a literature review very few articles have been published on (2S,3S)-2-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3-hydroxy-3-[(12S,19S,29S)-4,14,21,28,31-pentahydroxy-5-(4-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}-1,3-thiazol-2-yl)-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]Octatriaconta-1(35),2,4,6,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-19-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008411 (Thiazomycin E1)
Mrv1652307012119553D
139146 0 0 0 0 999 V2000
9.1273 7.1873 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 7.0448 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 5.7310 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0192 4.6802 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7998 4.9056 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4671 3.2656 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7776 2.9188 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6715 1.1893 -1.3837 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0511 1.0711 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0794 -0.0072 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 0.3432 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 -0.4436 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 -1.6987 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4765 -2.0891 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 -1.2521 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7640 -1.6540 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -2.6620 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -2.5845 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -3.4696 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -4.5117 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -4.1214 1.9787 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -3.3405 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -3.4752 3.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -3.0999 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -3.3906 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0042 -4.8923 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 -5.2267 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -5.4937 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -2.6681 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.4016 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -3.1001 -1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -4.1243 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -4.9811 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.0674 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -4.8978 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -5.9968 -3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -4.2827 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -3.3303 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -3.5897 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -4.8834 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -5.6429 1.5856 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 -2.4598 3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -2.4088 4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -1.4085 2.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -0.8640 1.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8183 -0.8924 1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3133 -2.2182 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -0.1122 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5019 -0.0516 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0145 1.2275 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0824 1.3461 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4748 1.4635 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6768 0.1879 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4055 1.4761 -1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.6168 0.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9546 3.8648 -0.5041 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.1456 4.8296 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 3.8552 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2518 2.7503 0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3607 3.8096 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 1.5405 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -0.8061 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -1.0675 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 -1.1538 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 0.5493 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.8641 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 2.0655 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.9914 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.0333 2.4001 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.3753 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.5708 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.7089 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 1.4490 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2685 0.4457 2.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2429 0.8316 3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.0495 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.4523 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 0.2194 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 0.7068 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 1.3950 -1.1296 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6354 2.3194 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3643 8.0872 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7449 7.7940 -0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0260 9.2828 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1074 7.3379 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 8.5252 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9484 5.6108 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6292 3.5325 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8034 -3.0765 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0289 -2.6053 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -5.3718 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.6727 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -3.0509 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -5.3924 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -5.5680 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -4.2830 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -5.9697 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -5.6658 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.6102 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -5.6597 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -6.8108 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -6.6224 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -6.7605 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 -6.4749 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -5.6186 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.3084 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.9405 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.3725 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -0.4555 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -2.4266 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.8609 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 1.9191 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1686 0.3912 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9559 2.1338 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9116 0.4132 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 -0.4556 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5184 -0.4258 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1970 0.9368 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3161 2.3061 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2338 5.0263 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 5.7815 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8302 4.4285 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9742 3.2509 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 4.9232 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0913 3.6295 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 3.0273 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 4.8052 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 3.5842 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 3.9792 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 -0.4064 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 4.0598 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.2605 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 2.3862 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.5864 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 0.3467 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.4371 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 0.6333 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 7.2133 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 8.1765 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 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 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
48 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
45 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
67 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
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
9 81 2 0 0 0 0
2 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 2 0 0 0 0
81 6 1 0 0 0 0
15 10 1 0 0 0 0
21 17 1 0 0 0 0
41 37 1 0 0 0 0
61 50 1 0 0 0 0
69 65 1 0 0 0 0
80 76 1 0 0 0 0
78 12 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
3 87 1 0 0 0 0
7 88 1 0 0 0 0
14 89 1 0 0 0 0
16 90 1 0 0 0 0
20 91 1 0 0 0 0
24 92 1 0 0 0 0
25 93 1 6 0 0 0
26 94 1 1 0 0 0
27 95 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
28 98 1 0 0 0 0
31 99 1 0 0 0 0
34100 1 0 0 0 0
34101 1 0 0 0 0
34102 1 0 0 0 0
36103 1 0 0 0 0
36104 1 0 0 0 0
36105 1 0 0 0 0
40106 1 0 0 0 0
44107 1 0 0 0 0
45108 1 6 0 0 0
46109 1 1 0 0 0
47110 1 0 0 0 0
48111 1 1 0 0 0
50112 1 6 0 0 0
51113 1 0 0 0 0
51114 1 0 0 0 0
53115 1 0 0 0 0
53116 1 0 0 0 0
53117 1 0 0 0 0
54118 1 0 0 0 0
55119 1 1 0 0 0
57120 1 0 0 0 0
57121 1 0 0 0 0
57122 1 0 0 0 0
58123 1 0 0 0 0
58124 1 0 0 0 0
58125 1 0 0 0 0
59126 1 1 0 0 0
60127 1 0 0 0 0
60128 1 0 0 0 0
60129 1 0 0 0 0
64130 1 0 0 0 0
68131 1 0 0 0 0
72132 1 0 0 0 0
73133 1 1 0 0 0
74134 1 0 0 0 0
74135 1 0 0 0 0
75136 1 0 0 0 0
79137 1 0 0 0 0
83138 1 0 0 0 0
83139 1 0 0 0 0
M END
3D MOL for NP0008411 (Thiazomycin E1)
RDKit 3D
139146 0 0 0 0 0 0 0 0999 V2000
9.1273 7.1873 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 7.0448 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 5.7310 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0192 4.6802 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7998 4.9056 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4671 3.2656 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7776 2.9188 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6715 1.1893 -1.3837 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0511 1.0711 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0794 -0.0072 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 0.3432 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 -0.4436 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 -1.6987 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4765 -2.0891 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 -1.2521 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7640 -1.6540 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -2.6620 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -2.5845 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -3.4696 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -4.5117 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -4.1214 1.9787 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -3.3405 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -3.4752 3.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -3.0999 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -3.3906 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0042 -4.8923 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 -5.2267 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -5.4937 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -2.6681 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.4016 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -3.1001 -1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -4.1243 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -4.9811 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.0674 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -4.8978 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -5.9968 -3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -4.2827 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -3.3303 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -3.5897 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -4.8834 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -5.6429 1.5856 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 -2.4598 3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -2.4088 4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -1.4085 2.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -0.8640 1.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8183 -0.8924 1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3133 -2.2182 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -0.1122 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5019 -0.0516 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0145 1.2275 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0824 1.3461 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4748 1.4635 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6768 0.1879 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4055 1.4761 -1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.6168 0.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9546 3.8648 -0.5041 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1456 4.8296 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 3.8552 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2518 2.7503 0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3607 3.8096 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 1.5405 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -0.8061 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -1.0675 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 -1.1538 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 0.5493 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.8641 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 2.0655 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.9914 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.0333 2.4001 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.3753 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.5708 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.7089 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 1.4490 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2685 0.4457 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 0.8316 3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.0495 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.4523 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 0.2194 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 0.7068 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 1.3950 -1.1296 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6354 2.3194 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3643 8.0872 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7449 7.7940 -0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0260 9.2828 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1074 7.3379 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 8.5252 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9484 5.6108 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6292 3.5325 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8034 -3.0765 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0289 -2.6053 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -5.3718 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.6727 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -3.0509 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -5.3924 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -5.5680 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -4.2830 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -5.9697 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -5.6658 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.6102 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -5.6597 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -6.8108 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -6.6224 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -6.7605 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 -6.4749 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -5.6186 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.3084 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.9405 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.3725 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -0.4555 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6140 0.8609 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 1.9191 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9559 2.1338 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9116 0.4132 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5184 -0.4258 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1970 0.9368 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3161 2.3061 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2338 5.0263 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 5.7815 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8302 4.4285 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9742 3.2509 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 4.9232 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0913 3.6295 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 3.0273 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 4.8052 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 3.5842 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 3.9792 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 -0.4064 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 4.0598 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.2605 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 2.3862 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.5864 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 0.3467 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.4371 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 0.6333 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 7.2133 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 8.1765 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
13 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 1 0
32 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
39 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 6
52 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
55 59 1 0
59 60 1 0
59 61 1 0
48 62 1 0
62 63 2 0
62 64 1 0
45 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
67 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
77 78 1 0
78 79 2 0
79 80 1 0
9 81 2 0
2 82 1 0
82 83 1 0
82 84 2 0
81 6 1 0
15 10 1 0
21 17 1 0
41 37 1 0
61 50 1 0
69 65 1 0
80 76 1 0
78 12 1 0
1 85 1 0
1 86 1 0
3 87 1 0
7 88 1 0
14 89 1 0
16 90 1 0
20 91 1 0
24 92 1 0
25 93 1 6
26 94 1 1
27 95 1 0
27 96 1 0
27 97 1 0
28 98 1 0
31 99 1 0
34100 1 0
34101 1 0
34102 1 0
36103 1 0
36104 1 0
36105 1 0
40106 1 0
44107 1 0
45108 1 6
46109 1 1
47110 1 0
48111 1 1
50112 1 6
51113 1 0
51114 1 0
53115 1 0
53116 1 0
53117 1 0
54118 1 0
55119 1 1
57120 1 0
57121 1 0
57122 1 0
58123 1 0
58124 1 0
58125 1 0
59126 1 1
60127 1 0
60128 1 0
60129 1 0
64130 1 0
68131 1 0
72132 1 0
73133 1 1
74134 1 0
74135 1 0
75136 1 0
79137 1 0
83138 1 0
83139 1 0
M END
3D SDF for NP0008411 (Thiazomycin E1)
Mrv1652307012119553D
139146 0 0 0 0 999 V2000
9.1273 7.1873 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 7.0448 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 5.7310 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0192 4.6802 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7998 4.9056 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4671 3.2656 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7776 2.9188 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6715 1.1893 -1.3837 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0511 1.0711 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0794 -0.0072 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 0.3432 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 -0.4436 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 -1.6987 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4765 -2.0891 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 -1.2521 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7640 -1.6540 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -2.6620 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -2.5845 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -3.4696 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -4.5117 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -4.1214 1.9787 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -3.3405 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -3.4752 3.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -3.0999 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -3.3906 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0042 -4.8923 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 -5.2267 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -5.4937 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -2.6681 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.4016 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -3.1001 -1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -4.1243 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -4.9811 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.0674 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -4.8978 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -5.9968 -3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -4.2827 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -3.3303 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -3.5897 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -4.8834 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -5.6429 1.5856 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 -2.4598 3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -2.4088 4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -1.4085 2.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -0.8640 1.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8183 -0.8924 1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3133 -2.2182 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -0.1122 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5019 -0.0516 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0145 1.2275 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0824 1.3461 -1.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4748 1.4635 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6768 0.1879 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4055 1.4761 -1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.6168 0.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9546 3.8648 -0.5041 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.1456 4.8296 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 3.8552 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2518 2.7503 0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3607 3.8096 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 1.5405 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -0.8061 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -1.0675 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 -1.1538 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 0.5493 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.8641 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 2.0655 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.9914 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.0333 2.4001 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.3753 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.5708 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.7089 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 1.4490 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2685 0.4457 2.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2429 0.8316 3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.0495 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.4523 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 0.2194 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 0.7068 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 1.3950 -1.1296 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6354 2.3194 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3643 8.0872 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7449 7.7940 -0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0260 9.2828 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1074 7.3379 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 8.5252 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9484 5.6108 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6292 3.5325 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8034 -3.0765 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0289 -2.6053 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -5.3718 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.6727 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -3.0509 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -5.3924 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -5.5680 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -4.2830 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -5.9697 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -5.6658 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.6102 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -5.6597 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -6.8108 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -6.6224 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -6.7605 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 -6.4749 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -5.6186 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.3084 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.9405 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.3725 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -0.4555 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -2.4266 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.8609 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 1.9191 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1686 0.3912 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9559 2.1338 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9116 0.4132 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 -0.4556 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5184 -0.4258 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1970 0.9368 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3161 2.3061 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2338 5.0263 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 5.7815 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8302 4.4285 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9742 3.2509 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 4.9232 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0913 3.6295 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 3.0273 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 4.8052 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 3.5842 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 3.9792 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 -0.4064 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 4.0598 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.2605 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 2.3862 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.5864 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 0.3467 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.4371 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 0.6333 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 7.2133 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 8.1765 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 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 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
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40 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
48 62 1 0 0 0 0
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62 64 1 0 0 0 0
45 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
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68 69 1 0 0 0 0
67 70 1 0 0 0 0
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72 73 1 0 0 0 0
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74 75 1 0 0 0 0
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9 81 2 0 0 0 0
2 82 1 0 0 0 0
82 83 1 0 0 0 0
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81 6 1 0 0 0 0
15 10 1 0 0 0 0
21 17 1 0 0 0 0
41 37 1 0 0 0 0
61 50 1 0 0 0 0
69 65 1 0 0 0 0
80 76 1 0 0 0 0
78 12 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
3 87 1 0 0 0 0
7 88 1 0 0 0 0
14 89 1 0 0 0 0
16 90 1 0 0 0 0
20 91 1 0 0 0 0
24 92 1 0 0 0 0
25 93 1 6 0 0 0
26 94 1 1 0 0 0
27 95 1 0 0 0 0
27 96 1 0 0 0 0
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28 98 1 0 0 0 0
31 99 1 0 0 0 0
34100 1 0 0 0 0
34101 1 0 0 0 0
34102 1 0 0 0 0
36103 1 0 0 0 0
36104 1 0 0 0 0
36105 1 0 0 0 0
40106 1 0 0 0 0
44107 1 0 0 0 0
45108 1 6 0 0 0
46109 1 1 0 0 0
47110 1 0 0 0 0
48111 1 1 0 0 0
50112 1 6 0 0 0
51113 1 0 0 0 0
51114 1 0 0 0 0
53115 1 0 0 0 0
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53117 1 0 0 0 0
54118 1 0 0 0 0
55119 1 1 0 0 0
57120 1 0 0 0 0
57121 1 0 0 0 0
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58123 1 0 0 0 0
58124 1 0 0 0 0
58125 1 0 0 0 0
59126 1 1 0 0 0
60127 1 0 0 0 0
60128 1 0 0 0 0
60129 1 0 0 0 0
64130 1 0 0 0 0
68131 1 0 0 0 0
72132 1 0 0 0 0
73133 1 1 0 0 0
74134 1 0 0 0 0
74135 1 0 0 0 0
75136 1 0 0 0 0
79137 1 0 0 0 0
83138 1 0 0 0 0
83139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008411
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C(N=C(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C2[H])C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC1=N2)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])=C(\OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H55N13O16S5/c1-17(38(51)68)52-39(69)24-14-83-47(57-24)33-28(66)9-21-32(59-33)23-12-81-45(54-23)22(11-64)53-40(70)25-15-84-48(58-25)34(35(67)36(49(74)75)79-29-10-50(5,76)37(63(6)7)20(4)78-29)62-42(72)27-16-82-46(56-27)31(19(3)77-8)61-43(73)30(18(2)65)60-41(71)26-13-80-44(21)55-26/h9,12-16,18,20,22,29-30,34-37,64-67,76H,1,10-11H2,2-8H3,(H2,51,68)(H,52,69)(H,53,70)(H,60,71)(H,61,73)(H,62,72)(H,74,75)/b31-19-/t18-,20+,22+,29+,30+,34+,35+,36+,37-,50+/m1/s1
> <INCHI_KEY>
MVHBCLZSBYPNKG-ZBCGVCIPSA-N
> <FORMULA>
C50H55N13O16S5
> <MOLECULAR_WEIGHT>
1254.37
> <EXACT_MASS>
1253.249328613
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
125.19818258935715
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-3-[(12S,19S,26Z,29S)-5-{4-[(1-carbamoyleth-1-en-1-yl)carbamoyl]-1,3-thiazol-2-yl}-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3-hydroxypropanoic acid
> <ALOGPS_LOGP>
2.18
> <JCHEM_LOGP>
-3.457165792739473
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.605398348757385
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.119291876653602
> <JCHEM_PKA_STRONGEST_BASIC>
9.060586471604134
> <JCHEM_POLAR_SURFACE_AREA>
435.30999999999995
> <JCHEM_REFRACTIVITY>
319.4526000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[(12S,19S,26Z,29S)-5-{4-[(1-carbamoyleth-1-en-1-yl)carbamoyl]-1,3-thiazol-2-yl}-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008411 (Thiazomycin E1)
RDKit 3D
139146 0 0 0 0 0 0 0 0999 V2000
9.1273 7.1873 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3421 7.0448 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 5.7310 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0192 4.6802 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7998 4.9056 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4671 3.2656 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7776 2.9188 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6715 1.1893 -1.3837 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0511 1.0711 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0794 -0.0072 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 0.3432 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 -0.4436 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 -1.6987 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4765 -2.0891 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 -1.2521 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7640 -1.6540 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -2.6620 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -2.5845 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -3.4696 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -4.5117 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -4.1214 1.9787 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -3.3405 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -3.4752 3.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -3.0999 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -3.3906 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0042 -4.8923 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1221 -5.2267 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -5.4937 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 -2.6681 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.4016 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -3.1001 -1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -4.1243 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -4.9811 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.0674 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -4.8978 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -5.9968 -3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -4.2827 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -3.3303 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -3.5897 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -4.8834 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -5.6429 1.5856 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 -2.4598 3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -2.4088 4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -1.4085 2.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -0.8640 1.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8183 -0.8924 1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3133 -2.2182 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -0.1122 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5019 -0.0516 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0145 1.2275 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0824 1.3461 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4748 1.4635 -0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6768 0.1879 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4055 1.4761 -1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.6168 0.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9546 3.8648 -0.5041 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1456 4.8296 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 3.8552 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2518 2.7503 0.7782 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3607 3.8096 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 1.5405 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -0.8061 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -1.0675 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 -1.1538 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 0.5493 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.8641 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 2.0655 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 2.9914 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 2.0333 2.4001 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.3753 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.5708 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.7089 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 1.4490 1.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2685 0.4457 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 0.8316 3.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.0495 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 0.4523 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 0.2194 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 0.7068 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 1.3950 -1.1296 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6354 2.3194 -1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3643 8.0872 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7449 7.7940 -0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0260 9.2828 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1074 7.3379 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 8.5252 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9484 5.6108 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6292 3.5325 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8034 -3.0765 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0289 -2.6053 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -5.3718 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.6727 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -3.0509 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -5.3924 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -5.5680 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -4.2830 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -5.9697 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -5.6658 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -2.6102 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -5.6597 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -6.8108 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -6.6224 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -6.7605 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 -6.4749 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -5.6186 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -5.3084 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.9405 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.3725 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -0.4555 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -2.4266 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 0.8609 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 1.9191 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1686 0.3912 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9559 2.1338 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9116 0.4132 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 -0.4556 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5184 -0.4258 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1970 0.9368 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3161 2.3061 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2338 5.0263 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 5.7815 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8302 4.4285 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9742 3.2509 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5742 4.9232 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0913 3.6295 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4149 3.0273 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 4.8052 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 3.5842 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 3.9792 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1176 -0.4064 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 4.0598 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 1.2605 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 2.3862 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.5864 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 0.3467 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.4371 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 0.6333 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 7.2133 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 8.1765 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
13 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 1 0
32 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
39 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 6
52 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
55 59 1 0
59 60 1 0
59 61 1 0
48 62 1 0
62 63 2 0
62 64 1 0
45 65 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
67 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
77 78 1 0
78 79 2 0
79 80 1 0
9 81 2 0
2 82 1 0
82 83 1 0
82 84 2 0
81 6 1 0
15 10 1 0
21 17 1 0
41 37 1 0
61 50 1 0
69 65 1 0
80 76 1 0
78 12 1 0
1 85 1 0
1 86 1 0
3 87 1 0
7 88 1 0
14 89 1 0
16 90 1 0
20 91 1 0
24 92 1 0
25 93 1 6
26 94 1 1
27 95 1 0
27 96 1 0
27 97 1 0
28 98 1 0
31 99 1 0
34100 1 0
34101 1 0
34102 1 0
36103 1 0
36104 1 0
36105 1 0
40106 1 0
44107 1 0
45108 1 6
46109 1 1
47110 1 0
48111 1 1
50112 1 6
51113 1 0
51114 1 0
53115 1 0
53116 1 0
53117 1 0
54118 1 0
55119 1 1
57120 1 0
57121 1 0
57122 1 0
58123 1 0
58124 1 0
58125 1 0
59126 1 1
60127 1 0
60128 1 0
60129 1 0
64130 1 0
68131 1 0
72132 1 0
73133 1 1
74134 1 0
74135 1 0
75136 1 0
79137 1 0
83138 1 0
83139 1 0
M END
PDB for NP0008411 (Thiazomycin E1)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 9.127 7.187 -0.901 0.00 0.00 C+0 HETATM 2 C UNK 0 10.342 7.045 -0.886 0.00 0.00 C+0 HETATM 3 N UNK 0 10.924 5.731 -1.117 0.00 0.00 N+0 HETATM 4 C UNK 0 10.019 4.680 -1.350 0.00 0.00 C+0 HETATM 5 O UNK 0 8.800 4.906 -1.440 0.00 0.00 O+0 HETATM 6 C UNK 0 10.467 3.266 -1.472 0.00 0.00 C+0 HETATM 7 C UNK 0 11.778 2.919 -1.680 0.00 0.00 C+0 HETATM 8 S UNK 0 11.672 1.189 -1.384 0.00 0.00 S+0 HETATM 9 C UNK 0 10.051 1.071 -1.042 0.00 0.00 C+0 HETATM 10 C UNK 0 9.079 -0.007 -0.663 0.00 0.00 C+0 HETATM 11 N UNK 0 7.805 0.343 -0.509 0.00 0.00 N+0 HETATM 12 C UNK 0 6.800 -0.444 0.007 0.00 0.00 C+0 HETATM 13 C UNK 0 7.122 -1.699 0.420 0.00 0.00 C+0 HETATM 14 C UNK 0 8.476 -2.089 0.255 0.00 0.00 C+0 HETATM 15 C UNK 0 9.431 -1.252 -0.281 0.00 0.00 C+0 HETATM 16 O UNK 0 10.764 -1.654 -0.455 0.00 0.00 O+0 HETATM 17 C UNK 0 6.302 -2.662 1.131 0.00 0.00 C+0 HETATM 18 N UNK 0 5.021 -2.584 1.363 0.00 0.00 N+0 HETATM 19 C UNK 0 4.392 -3.470 2.073 0.00 0.00 C+0 HETATM 20 C UNK 0 5.149 -4.512 2.579 0.00 0.00 C+0 HETATM 21 S UNK 0 6.712 -4.121 1.979 0.00 0.00 S+0 HETATM 22 C UNK 0 2.923 -3.341 2.297 0.00 0.00 C+0 HETATM 23 O UNK 0 2.541 -3.475 3.525 0.00 0.00 O+0 HETATM 24 N UNK 0 1.930 -3.100 1.347 0.00 0.00 N+0 HETATM 25 C UNK 0 2.028 -3.391 -0.084 0.00 0.00 C+0 HETATM 26 C UNK 0 2.004 -4.892 -0.310 0.00 0.00 C+0 HETATM 27 C UNK 0 2.122 -5.227 -1.780 0.00 0.00 C+0 HETATM 28 O UNK 0 3.077 -5.494 0.382 0.00 0.00 O+0 HETATM 29 C UNK 0 0.971 -2.668 -0.798 0.00 0.00 C+0 HETATM 30 O UNK 0 1.210 -1.402 -0.932 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.228 -3.100 -1.349 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.089 -4.124 -0.859 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.593 -4.981 -1.721 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.489 -6.067 -1.292 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.289 -4.898 -3.090 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.283 -5.997 -3.973 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.450 -4.283 0.559 0.00 0.00 C+0 HETATM 38 N UNK 0 -1.876 -3.330 1.360 0.00 0.00 N+0 HETATM 39 C UNK 0 -2.142 -3.590 2.600 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.955 -4.883 3.030 0.00 0.00 C+0 HETATM 41 S UNK 0 -1.409 -5.643 1.586 0.00 0.00 S+0 HETATM 42 C UNK 0 -2.635 -2.460 3.447 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.336 -2.409 4.670 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.441 -1.409 2.958 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.456 -0.864 1.618 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.818 -0.892 1.028 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.313 -2.218 0.922 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.104 -0.112 -0.202 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.502 -0.052 -0.299 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.014 1.228 -0.466 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.082 1.346 -1.496 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.475 1.464 -0.861 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.677 0.188 -0.062 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.406 1.476 -1.880 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.586 2.617 0.078 0.00 0.00 C+0 HETATM 56 N UNK 0 -9.955 3.865 -0.504 0.00 0.00 N+0 HETATM 57 C UNK 0 -10.146 4.830 0.593 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.193 3.855 -1.236 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.252 2.750 0.778 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.361 3.810 0.183 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.586 1.541 0.800 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.618 -0.806 -1.429 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.412 -1.067 -1.571 0.00 0.00 O+0 HETATM 64 O UNK 0 -5.536 -1.154 -2.415 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.904 0.549 1.754 0.00 0.00 C+0 HETATM 66 N UNK 0 -1.748 0.864 1.305 0.00 0.00 N+0 HETATM 67 C UNK 0 -1.236 2.066 1.391 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.073 2.991 2.030 0.00 0.00 C+0 HETATM 69 S UNK 0 -3.441 2.033 2.400 0.00 0.00 S+0 HETATM 70 C UNK 0 0.080 2.375 0.783 0.00 0.00 C+0 HETATM 71 O UNK 0 0.057 3.571 0.178 0.00 0.00 O+0 HETATM 72 N UNK 0 1.270 1.709 0.711 0.00 0.00 N+0 HETATM 73 C UNK 0 2.418 1.449 1.557 0.00 0.00 C+0 HETATM 74 C UNK 0 2.268 0.446 2.605 0.00 0.00 C+0 HETATM 75 O UNK 0 1.243 0.832 3.527 0.00 0.00 O+0 HETATM 76 C UNK 0 3.527 1.050 0.599 0.00 0.00 C+0 HETATM 77 N UNK 0 4.634 0.452 0.761 0.00 0.00 N+0 HETATM 78 C UNK 0 5.474 0.219 -0.185 0.00 0.00 C+0 HETATM 79 C UNK 0 5.038 0.707 -1.476 0.00 0.00 C+0 HETATM 80 S UNK 0 3.546 1.395 -1.130 0.00 0.00 S+0 HETATM 81 N UNK 0 9.635 2.319 -1.164 0.00 0.00 N+0 HETATM 82 C UNK 0 11.364 8.087 -0.621 0.00 0.00 C+0 HETATM 83 N UNK 0 12.745 7.794 -0.642 0.00 0.00 N+0 HETATM 84 O UNK 0 11.026 9.283 -0.364 0.00 0.00 O+0 HETATM 85 H UNK 0 8.107 7.338 -0.908 0.00 0.00 H+0 HETATM 86 H UNK 0 9.186 8.525 -0.594 0.00 0.00 H+0 HETATM 87 H UNK 0 11.948 5.611 -1.113 0.00 0.00 H+0 HETATM 88 H UNK 0 12.629 3.533 -1.960 0.00 0.00 H+0 HETATM 89 H UNK 0 8.803 -3.076 0.549 0.00 0.00 H+0 HETATM 90 H UNK 0 11.029 -2.605 -0.160 0.00 0.00 H+0 HETATM 91 H UNK 0 4.892 -5.372 3.193 0.00 0.00 H+0 HETATM 92 H UNK 0 1.023 -2.673 1.690 0.00 0.00 H+0 HETATM 93 H UNK 0 3.055 -3.051 -0.377 0.00 0.00 H+0 HETATM 94 H UNK 0 1.111 -5.392 0.056 0.00 0.00 H+0 HETATM 95 H UNK 0 3.146 -5.568 -2.063 0.00 0.00 H+0 HETATM 96 H UNK 0 1.831 -4.283 -2.323 0.00 0.00 H+0 HETATM 97 H UNK 0 1.353 -5.970 -2.093 0.00 0.00 H+0 HETATM 98 H UNK 0 2.728 -5.666 1.311 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.550 -2.610 -2.244 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.321 -5.660 -0.645 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.961 -6.811 -0.656 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.936 -6.622 -2.122 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.550 -6.761 -3.629 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.271 -6.475 -4.057 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.899 -5.619 -4.955 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.112 -5.308 4.031 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.122 -0.941 3.647 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.786 -1.373 0.906 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.517 -0.456 1.829 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.385 -2.427 -0.014 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.614 0.861 -0.188 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.179 1.919 -0.654 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.169 0.391 -2.098 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.956 2.134 -2.245 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.912 0.413 1.001 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.782 -0.456 -0.048 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.518 -0.426 -0.442 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.197 0.937 -1.652 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.316 2.306 0.894 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.234 5.026 0.713 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.643 5.782 0.345 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.830 4.428 1.579 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.974 3.251 -0.726 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.574 4.923 -1.215 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.091 3.630 -2.316 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.415 3.027 1.857 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.522 4.805 0.707 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.287 3.584 0.423 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.508 3.979 -0.881 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.118 -0.406 -2.783 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.888 4.060 2.231 0.00 0.00 H+0 HETATM 132 H UNK 0 1.441 1.260 -0.316 0.00 0.00 H+0 HETATM 133 H UNK 0 2.850 2.386 2.020 0.00 0.00 H+0 HETATM 134 H UNK 0 2.065 -0.586 2.258 0.00 0.00 H+0 HETATM 135 H UNK 0 3.167 0.347 3.274 0.00 0.00 H+0 HETATM 136 H UNK 0 1.428 0.437 4.415 0.00 0.00 H+0 HETATM 137 H UNK 0 5.589 0.633 -2.419 0.00 0.00 H+0 HETATM 138 H UNK 0 13.143 7.213 -1.391 0.00 0.00 H+0 HETATM 139 H UNK 0 13.353 8.177 0.112 0.00 0.00 H+0 CONECT 1 2 85 86 CONECT 2 1 3 82 CONECT 3 2 4 87 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 81 CONECT 7 6 8 88 CONECT 8 7 9 CONECT 9 8 10 81 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 78 CONECT 13 12 14 17 CONECT 14 13 15 89 CONECT 15 14 16 10 CONECT 16 15 90 CONECT 17 13 18 21 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 91 CONECT 21 20 17 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 92 CONECT 25 24 26 29 93 CONECT 26 25 27 28 94 CONECT 27 26 95 96 97 CONECT 28 26 98 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 99 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 100 101 102 CONECT 35 33 36 CONECT 36 35 103 104 105 CONECT 37 32 38 41 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 106 CONECT 41 40 37 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 107 CONECT 45 44 46 65 108 CONECT 46 45 47 48 109 CONECT 47 46 110 CONECT 48 46 49 62 111 CONECT 49 48 50 CONECT 50 49 51 61 112 CONECT 51 50 52 113 114 CONECT 52 51 53 54 55 CONECT 53 52 115 116 117 CONECT 54 52 118 CONECT 55 52 56 59 119 CONECT 56 55 57 58 CONECT 57 56 120 121 122 CONECT 58 56 123 124 125 CONECT 59 55 60 61 126 CONECT 60 59 127 128 129 CONECT 61 59 50 CONECT 62 48 63 64 CONECT 63 62 CONECT 64 62 130 CONECT 65 45 66 69 CONECT 66 65 67 CONECT 67 66 68 70 CONECT 68 67 69 131 CONECT 69 68 65 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 132 CONECT 73 72 74 76 133 CONECT 74 73 75 134 135 CONECT 75 74 136 CONECT 76 73 77 80 CONECT 77 76 78 CONECT 78 77 79 12 CONECT 79 78 80 137 CONECT 80 79 76 CONECT 81 9 6 CONECT 82 2 83 84 CONECT 83 82 138 139 CONECT 84 82 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 7 CONECT 89 14 CONECT 90 16 CONECT 91 20 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 27 CONECT 96 27 CONECT 97 27 CONECT 98 28 CONECT 99 31 CONECT 100 34 CONECT 101 34 CONECT 102 34 CONECT 103 36 CONECT 104 36 CONECT 105 36 CONECT 106 40 CONECT 107 44 CONECT 108 45 CONECT 109 46 CONECT 110 47 CONECT 111 48 CONECT 112 50 CONECT 113 51 CONECT 114 51 CONECT 115 53 CONECT 116 53 CONECT 117 53 CONECT 118 54 CONECT 119 55 CONECT 120 57 CONECT 121 57 CONECT 122 57 CONECT 123 58 CONECT 124 58 CONECT 125 58 CONECT 126 59 CONECT 127 60 CONECT 128 60 CONECT 129 60 CONECT 130 64 CONECT 131 68 CONECT 132 72 CONECT 133 73 CONECT 134 74 CONECT 135 74 CONECT 136 75 CONECT 137 79 CONECT 138 83 CONECT 139 83 MASTER 0 0 0 0 0 0 0 0 139 0 292 0 END SMILES for NP0008411 (Thiazomycin E1)[H]OC(=O)[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C(N=C(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C2[H])C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC1=N2)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])=C(\OC([H])([H])[H])C([H])([H])[H] INCHI for NP0008411 (Thiazomycin E1)InChI=1S/C50H55N13O16S5/c1-17(38(51)68)52-39(69)24-14-83-47(57-24)33-28(66)9-21-32(59-33)23-12-81-45(54-23)22(11-64)53-40(70)25-15-84-48(58-25)34(35(67)36(49(74)75)79-29-10-50(5,76)37(63(6)7)20(4)78-29)62-42(72)27-16-82-46(56-27)31(19(3)77-8)61-43(73)30(18(2)65)60-41(71)26-13-80-44(21)55-26/h9,12-16,18,20,22,29-30,34-37,64-67,76H,1,10-11H2,2-8H3,(H2,51,68)(H,52,69)(H,53,70)(H,60,71)(H,61,73)(H,62,72)(H,74,75)/b31-19-/t18-,20+,22+,29+,30+,34+,35+,36+,37-,50+/m1/s1 3D Structure for NP0008411 (Thiazomycin E1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H55N13O16S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1254.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1253.24933 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-3-[(12S,19S,26Z,29S)-5-{4-[(1-carbamoyleth-1-en-1-yl)carbamoyl]-1,3-thiazol-2-yl}-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-3-[(12S,19S,26Z,29S)-5-{4-[(1-carbamoyleth-1-en-1-yl)carbamoyl]-1,3-thiazol-2-yl}-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C)=C1NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@H](CO)NC(=O)C2=CSC(=N2)[C@@H](NC(=O)C2=CSC1=N2)[C@H](O)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(O)=O)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H55N13O16S5/c1-17(38(51)68)52-39(69)24-14-83-47(57-24)33-28(66)9-21-32(59-33)23-12-81-45(54-23)22(11-64)53-40(70)25-15-84-48(58-25)34(35(67)36(49(74)75)79-29-10-50(5,76)37(63(6)7)20(4)78-29)62-42(72)27-16-82-46(56-27)31(19(3)77-8)61-43(73)30(18(2)65)60-41(71)26-13-80-44(21)55-26/h9,12-16,18,20,22,29-30,34-37,64-67,76H,1,10-11H2,2-8H3,(H2,51,68)(H,52,69)(H,53,70)(H,60,71)(H,61,73)(H,62,72)(H,74,75)/t18-,20+,22+,29+,30+,34+,35+,36+,37-,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MVHBCLZSBYPNKG-ZBCGVCIPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019285 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 136660978 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
