Showing NP-Card for Thiazomycin (NP0007341)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:10:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiazomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiazomycin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Thiazomycin is found in Actinokineospora fastidiosa, Amycolatopsis and Amycolatopsis fastidiosa. Thiazomycin was first documented in 2007 (PMID: 17917239). Based on a literature review very few articles have been published on Thiazomycin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007341 (Thiazomycin)
Mrv1652307012119513D
156168 0 0 0 0 999 V2000
14.2355 -4.0138 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3749 -4.3992 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4948 -4.1192 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -3.3863 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -2.9098 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4341 -3.1656 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -3.5075 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5575 -3.1400 -2.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.5855 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -2.0524 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -1.5804 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -1.0621 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.0100 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 -1.5051 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6236 -2.0212 -2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3774 -2.4982 -3.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.4410 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.8169 -2.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.1602 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 0.1252 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -1.2491 -2.9975 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 2.5996 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.8711 -3.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.7145 -2.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 4.1643 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9933 5.6098 -0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4781 5.8034 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.4498 -1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.8174 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 2.6139 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 4.5344 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 5.3560 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 6.5797 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 7.1019 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 7.4047 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 8.7114 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 4.9614 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 3.7199 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 3.3984 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 4.4602 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 5.8055 -1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 1.9586 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.6713 -2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.9208 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.8248 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7291 1.2462 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.0924 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 1.4333 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 1.9817 3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 1.9355 3.2978 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 1.2596 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 2.2809 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 0.1834 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.0139 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6329 -2.3001 1.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -2.1602 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -3.2706 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.7237 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 -4.0013 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -3.5455 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -4.5451 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -4.6572 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -5.8798 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -6.9650 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -6.8715 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -5.6637 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -5.3163 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -6.2014 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.6258 1.3320 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4465 -2.8255 2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -1.5574 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -1.0792 3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -0.7760 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2855 0.4464 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4126 0.4655 0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5452 1.2709 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5497 1.5341 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3436 2.8549 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8154 1.4182 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0130 0.0407 0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0718 -0.6474 -0.3417 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.5722 -1.8339 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5480 0.3631 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2118 0.2387 -1.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8616 -1.1600 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 0.7866 -1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.5614 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3074 -1.5286 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.1561 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -0.7457 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -0.9942 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -0.6997 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -0.1318 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -0.0626 2.8598 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2286 -2.7157 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5654 -5.2187 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8622 -5.7083 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4029 -5.5220 2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0156 -4.2966 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4521 -3.4389 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7379 -4.5119 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9029 -3.8967 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -1.5575 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -2.5081 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 0.1766 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 4.4424 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 3.5897 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 5.8355 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 6.6313 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 6.1447 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 4.9042 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 6.9169 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.4675 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 6.3374 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 7.7176 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 7.7751 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 9.3199 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 9.0985 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 8.6991 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 4.4520 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 0.0763 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 1.4755 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3372 4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 0.1541 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.0986 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -2.8177 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -3.0178 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -5.9761 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -7.9245 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -7.7228 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -6.9004 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3819 -4.1196 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -3.1041 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0572 -1.3452 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 -0.6164 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 0.6511 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2220 2.2077 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1428 3.5932 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3410 3.2622 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2422 2.7423 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0248 -0.1817 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9464 -0.2990 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9866 -1.6161 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 -2.7090 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4971 -2.1045 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3010 0.5373 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 0.8635 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7346 -1.6267 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0593 -1.1699 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 -1.7781 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.2808 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.6107 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -2.2483 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0987 0.1918 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4140 -6.5781 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5420 -5.2207 -0.5627 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 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
62 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
73 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
54 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
9 95 2 0 0 0 0
2 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
95 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
87 45 1 0 0 0 0
94 90 1 0 0 0 0
92 12 1 0 0 0 0
50 46 1 0 0 0 0
67 59 1 0 0 0 0
86 75 1 0 0 0 0
89 60 1 0 0 0 0
66 61 1 0 0 0 0
83 77 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
3101 1 0 0 0 0
7102 1 0 0 0 0
14103 1 0 0 0 0
16104 1 0 0 0 0
20105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 1 0 0 0
26108 1 1 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 0 0 0 0
31113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
40120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 6 0 0 0
49123 1 0 0 0 0
53124 1 0 0 0 0
54125 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
63128 1 0 0 0 0
64129 1 0 0 0 0
65130 1 0 0 0 0
68131 1 0 0 0 0
69132 1 0 0 0 0
69133 1 0 0 0 0
73134 1 6 0 0 0
75135 1 6 0 0 0
76136 1 0 0 0 0
76137 1 0 0 0 0
78138 1 0 0 0 0
78139 1 0 0 0 0
78140 1 0 0 0 0
80141 1 0 0 0 0
80142 1 0 0 0 0
82143 1 0 0 0 0
82144 1 0 0 0 0
82145 1 0 0 0 0
83146 1 6 0 0 0
84147 1 6 0 0 0
85148 1 0 0 0 0
85149 1 0 0 0 0
85150 1 0 0 0 0
87151 1 1 0 0 0
89152 1 0 0 0 0
89153 1 0 0 0 0
93154 1 0 0 0 0
97155 1 0 0 0 0
97156 1 0 0 0 0
M END
3D MOL for NP0007341 (Thiazomycin)
RDKit 3D
156168 0 0 0 0 0 0 0 0999 V2000
14.2355 -4.0138 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3749 -4.3992 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4948 -4.1192 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -3.3863 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -2.9098 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4341 -3.1656 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -3.5075 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5575 -3.1400 -2.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.5855 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -2.0524 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -1.5804 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -1.0621 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.0100 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 -1.5051 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6236 -2.0212 -2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3774 -2.4982 -3.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.4410 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.8169 -2.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.1602 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 0.1252 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -1.2491 -2.9975 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 2.5996 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.8711 -3.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.7145 -2.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 4.1643 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9933 5.6098 -0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4781 5.8034 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.4498 -1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.8174 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 2.6139 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 4.5344 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 5.3560 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 6.5797 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 7.1019 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 7.4047 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 8.7114 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 4.9614 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 3.7199 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 3.3984 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 4.4602 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 5.8055 -1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 1.9586 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.6713 -2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.9208 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.8248 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7291 1.2462 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.0924 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 1.4333 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 1.9817 3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 1.9355 3.2978 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 1.2596 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 2.2809 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 0.1834 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.0139 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6329 -2.3001 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -2.1602 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -3.2706 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.7237 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 -4.0013 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -3.5455 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -4.5451 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -4.6572 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -5.8798 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -6.9650 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -6.8715 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -5.6637 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -5.3163 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -6.2014 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.6258 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 -2.8255 2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -1.5574 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -1.0792 3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -0.7760 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2855 0.4464 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4126 0.4655 0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5452 1.2709 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5497 1.5341 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3436 2.8549 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8154 1.4182 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0130 0.0407 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0718 -0.6474 -0.3417 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 -1.8339 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5480 0.3631 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2118 0.2387 -1.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8616 -1.1600 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 0.7866 -1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.5614 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3074 -1.5286 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.1561 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -0.7457 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -0.9942 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -0.6997 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -0.1318 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -0.0626 2.8598 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2286 -2.7157 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5654 -5.2187 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8622 -5.7083 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4029 -5.5220 2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0156 -4.2966 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4521 -3.4389 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7379 -4.5119 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9029 -3.8967 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -1.5575 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -2.5081 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 0.1766 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 4.4424 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 3.5897 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 5.8355 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 6.6313 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 6.1447 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 4.9042 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 6.9169 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.4675 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 6.3374 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 7.7176 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 7.7751 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 9.3199 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 9.0985 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 8.6991 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 4.4520 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 0.0763 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 1.4755 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3372 4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 0.1541 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.0986 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -2.8177 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -3.0178 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -5.9761 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -7.9245 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -7.7228 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -6.9004 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3819 -4.1196 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -3.1041 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0572 -1.3452 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 -0.6164 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 0.6511 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2220 2.2077 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1428 3.5932 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3410 3.2622 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2422 2.7423 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0248 -0.1817 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9464 -0.2990 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9866 -1.6161 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 -2.7090 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4971 -2.1045 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3010 0.5373 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 0.8635 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7346 -1.6267 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0593 -1.1699 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 -1.7781 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.2808 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.6107 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -2.2483 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0987 0.1918 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4140 -6.5781 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5420 -5.2207 -0.5627 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 2 0
47 48 1 0
48 49 2 0
49 50 1 0
48 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
62 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
73 87 1 0
87 88 1 0
88 89 1 0
54 90 1 0
90 91 2 0
91 92 1 0
92 93 2 0
93 94 1 0
9 95 2 0
2 96 1 0
96 97 1 0
96 98 2 0
95 6 1 0
15 10 1 0
21 17 1 0
41 37 1 0
87 45 1 0
94 90 1 0
92 12 1 0
50 46 1 0
67 59 1 0
86 75 1 0
89 60 1 0
66 61 1 0
83 77 1 0
1 99 1 0
1100 1 0
3101 1 0
7102 1 0
14103 1 0
16104 1 0
20105 1 0
24106 1 0
25107 1 1
26108 1 1
27109 1 0
27110 1 0
27111 1 0
28112 1 0
31113 1 0
34114 1 0
34115 1 0
34116 1 0
36117 1 0
36118 1 0
36119 1 0
40120 1 0
44121 1 0
45122 1 6
49123 1 0
53124 1 0
54125 1 1
55126 1 0
55127 1 0
63128 1 0
64129 1 0
65130 1 0
68131 1 0
69132 1 0
69133 1 0
73134 1 6
75135 1 6
76136 1 0
76137 1 0
78138 1 0
78139 1 0
78140 1 0
80141 1 0
80142 1 0
82143 1 0
82144 1 0
82145 1 0
83146 1 6
84147 1 6
85148 1 0
85149 1 0
85150 1 0
87151 1 1
89152 1 0
89153 1 0
93154 1 0
97155 1 0
97156 1 0
M END
3D SDF for NP0007341 (Thiazomycin)
Mrv1652307012119513D
156168 0 0 0 0 999 V2000
14.2355 -4.0138 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3749 -4.3992 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4948 -4.1192 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -3.3863 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -2.9098 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4341 -3.1656 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -3.5075 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5575 -3.1400 -2.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.5855 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -2.0524 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -1.5804 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -1.0621 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.0100 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 -1.5051 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6236 -2.0212 -2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3774 -2.4982 -3.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.4410 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.8169 -2.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.1602 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 0.1252 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -1.2491 -2.9975 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 2.5996 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.8711 -3.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.7145 -2.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 4.1643 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9933 5.6098 -0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4781 5.8034 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.4498 -1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.8174 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 2.6139 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 4.5344 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 5.3560 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 6.5797 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 7.1019 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 7.4047 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 8.7114 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 4.9614 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 3.7199 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 3.3984 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 4.4602 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 5.8055 -1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 1.9586 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.6713 -2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.9208 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.8248 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7291 1.2462 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.0924 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 1.4333 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 1.9817 3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 1.9355 3.2978 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 1.2596 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 2.2809 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 0.1834 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.0139 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6329 -2.3001 1.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -2.1602 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -3.2706 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.7237 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 -4.0013 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -3.5455 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -4.5451 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -4.6572 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -5.8798 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -6.9650 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -6.8715 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -5.6637 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -5.3163 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -6.2014 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.6258 1.3320 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4465 -2.8255 2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -1.5574 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -1.0792 3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -0.7760 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2855 0.4464 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4126 0.4655 0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5452 1.2709 0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5497 1.5341 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3436 2.8549 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8154 1.4182 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0130 0.0407 0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0718 -0.6474 -0.3417 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.5722 -1.8339 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5480 0.3631 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2118 0.2387 -1.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8616 -1.1600 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 0.7866 -1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.5614 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3074 -1.5286 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.1561 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -0.7457 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -0.9942 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -0.6997 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -0.1318 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -0.0626 2.8598 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2286 -2.7157 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5654 -5.2187 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8622 -5.7083 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4029 -5.5220 2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0156 -4.2966 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4521 -3.4389 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7379 -4.5119 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9029 -3.8967 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -1.5575 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -2.5081 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 0.1766 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 4.4424 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 3.5897 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 5.8355 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 6.6313 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 6.1447 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 4.9042 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 6.9169 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.4675 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 6.3374 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 7.7176 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 7.7751 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 9.3199 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 9.0985 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 8.6991 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 4.4520 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 0.0763 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 1.4755 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3372 4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 0.1541 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.0986 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -2.8177 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -3.0178 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -5.9761 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -7.9245 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -7.7228 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -6.9004 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3819 -4.1196 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -3.1041 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0572 -1.3452 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 -0.6164 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 0.6511 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2220 2.2077 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1428 3.5932 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3410 3.2622 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2422 2.7423 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0248 -0.1817 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9464 -0.2990 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9866 -1.6161 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 -2.7090 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4971 -2.1045 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3010 0.5373 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 0.8635 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7346 -1.6267 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0593 -1.1699 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 -1.7781 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.2808 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.6107 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -2.2483 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0987 0.1918 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4140 -6.5781 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5420 -5.2207 -0.5627 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 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
62 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
73 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
54 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
9 95 2 0 0 0 0
2 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
95 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
87 45 1 0 0 0 0
94 90 1 0 0 0 0
92 12 1 0 0 0 0
50 46 1 0 0 0 0
67 59 1 0 0 0 0
86 75 1 0 0 0 0
89 60 1 0 0 0 0
66 61 1 0 0 0 0
83 77 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
3101 1 0 0 0 0
7102 1 0 0 0 0
14103 1 0 0 0 0
16104 1 0 0 0 0
20105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 1 0 0 0
26108 1 1 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 0 0 0 0
31113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
40120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 6 0 0 0
49123 1 0 0 0 0
53124 1 0 0 0 0
54125 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
63128 1 0 0 0 0
64129 1 0 0 0 0
65130 1 0 0 0 0
68131 1 0 0 0 0
69132 1 0 0 0 0
69133 1 0 0 0 0
73134 1 6 0 0 0
75135 1 6 0 0 0
76136 1 0 0 0 0
76137 1 0 0 0 0
78138 1 0 0 0 0
78139 1 0 0 0 0
78140 1 0 0 0 0
80141 1 0 0 0 0
80142 1 0 0 0 0
82143 1 0 0 0 0
82144 1 0 0 0 0
82145 1 0 0 0 0
83146 1 6 0 0 0
84147 1 6 0 0 0
85148 1 0 0 0 0
85149 1 0 0 0 0
85150 1 0 0 0 0
87151 1 1 0 0 0
89152 1 0 0 0 0
89153 1 0 0 0 0
93154 1 0 0 0 0
97155 1 0 0 0 0
97156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007341
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])O[C@@]2(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1
> <INCHI_KEY>
GYOHFSLEKIIJMU-UMNFMQIXSA-N
> <FORMULA>
C61H58N14O18S5
> <MOLECULAR_WEIGHT>
1435.52
> <EXACT_MASS>
1434.265706954
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
144.50056405200652
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,30S)-30-{[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-hexahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
1.64885983560207
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.088695286657419
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.669060009730829
> <JCHEM_PKA_STRONGEST_BASIC>
5.77147514065658
> <JCHEM_POLAR_SURFACE_AREA>
433.5400000000001
> <JCHEM_REFRACTIVITY>
367.63509999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,30S)-30-{[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007341 (Thiazomycin)
RDKit 3D
156168 0 0 0 0 0 0 0 0999 V2000
14.2355 -4.0138 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3749 -4.3992 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4948 -4.1192 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -3.3863 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -2.9098 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4341 -3.1656 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -3.5075 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5575 -3.1400 -2.5054 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -2.5855 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -2.0524 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -1.5804 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -1.0621 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.0100 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 -1.5051 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6236 -2.0212 -2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3774 -2.4982 -3.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.4410 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.8169 -2.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.1602 -2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 0.1252 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -1.2491 -2.9975 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 2.5996 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.8711 -3.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.7145 -2.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 4.1643 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9933 5.6098 -0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4781 5.8034 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.4498 -1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.8174 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 2.6139 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 4.5344 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 5.3560 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 6.5797 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 7.1019 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 7.4047 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 8.7114 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 4.9614 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 3.7199 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 3.3984 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 4.4602 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 5.8055 -1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 1.9586 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.6713 -2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.9208 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.8248 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7291 1.2462 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.0924 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 1.4333 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 1.9817 3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 1.9355 3.2978 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 1.2596 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 2.2809 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 0.1834 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.0139 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6329 -2.3001 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -2.1602 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -3.2706 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.7237 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 -4.0013 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -3.5455 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -4.5451 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 -4.6572 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -5.8798 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -6.9650 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -6.8715 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -5.6637 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -5.3163 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -6.2014 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.6258 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 -2.8255 2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -1.5574 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -1.0792 3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 -0.7760 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2855 0.4464 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4126 0.4655 0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5452 1.2709 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5497 1.5341 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3436 2.8549 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8154 1.4182 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0130 0.0407 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0718 -0.6474 -0.3417 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 -1.8339 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5480 0.3631 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2118 0.2387 -1.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8616 -1.1600 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1594 0.7866 -1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.5614 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3074 -1.5286 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.1561 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -0.7457 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -0.9942 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -0.6997 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -0.1318 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -0.0626 2.8598 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2286 -2.7157 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5654 -5.2187 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8622 -5.7083 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4029 -5.5220 2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0156 -4.2966 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4521 -3.4389 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7379 -4.5119 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9029 -3.8967 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -1.5575 -3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -2.5081 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 0.1766 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 4.4424 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 3.5897 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 5.8355 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 6.6313 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 6.1447 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 4.9042 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 6.9169 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.4675 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 6.3374 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 7.7176 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 7.7751 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 9.3199 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 9.0985 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 8.6991 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 4.4520 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 0.0763 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 1.4755 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3372 4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 0.1541 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.0986 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -2.8177 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -3.0178 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -5.9761 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -7.9245 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 -7.7228 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -6.9004 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3819 -4.1196 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -3.1041 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0572 -1.3452 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 -0.6164 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 0.6511 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2220 2.2077 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1428 3.5932 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3410 3.2622 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2422 2.7423 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0248 -0.1817 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9464 -0.2990 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9866 -1.6161 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 -2.7090 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4971 -2.1045 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3010 0.5373 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 0.8635 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7346 -1.6267 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0593 -1.1699 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5193 -1.7781 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.2808 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.6107 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -2.2483 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0987 0.1918 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4140 -6.5781 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5420 -5.2207 -0.5627 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 2 0
47 48 1 0
48 49 2 0
49 50 1 0
48 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
62 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
73 87 1 0
87 88 1 0
88 89 1 0
54 90 1 0
90 91 2 0
91 92 1 0
92 93 2 0
93 94 1 0
9 95 2 0
2 96 1 0
96 97 1 0
96 98 2 0
95 6 1 0
15 10 1 0
21 17 1 0
41 37 1 0
87 45 1 0
94 90 1 0
92 12 1 0
50 46 1 0
67 59 1 0
86 75 1 0
89 60 1 0
66 61 1 0
83 77 1 0
1 99 1 0
1100 1 0
3101 1 0
7102 1 0
14103 1 0
16104 1 0
20105 1 0
24106 1 0
25107 1 1
26108 1 1
27109 1 0
27110 1 0
27111 1 0
28112 1 0
31113 1 0
34114 1 0
34115 1 0
34116 1 0
36117 1 0
36118 1 0
36119 1 0
40120 1 0
44121 1 0
45122 1 6
49123 1 0
53124 1 0
54125 1 1
55126 1 0
55127 1 0
63128 1 0
64129 1 0
65130 1 0
68131 1 0
69132 1 0
69133 1 0
73134 1 6
75135 1 6
76136 1 0
76137 1 0
78138 1 0
78139 1 0
78140 1 0
80141 1 0
80142 1 0
82143 1 0
82144 1 0
82145 1 0
83146 1 6
84147 1 6
85148 1 0
85149 1 0
85150 1 0
87151 1 1
89152 1 0
89153 1 0
93154 1 0
97155 1 0
97156 1 0
M END
PDB for NP0007341 (Thiazomycin)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 14.236 -4.014 3.122 0.00 0.00 C+0 HETATM 2 C UNK 0 14.375 -4.399 1.884 0.00 0.00 C+0 HETATM 3 N UNK 0 13.495 -4.119 0.864 0.00 0.00 N+0 HETATM 4 C UNK 0 12.283 -3.386 0.903 0.00 0.00 C+0 HETATM 5 O UNK 0 11.943 -2.910 2.039 0.00 0.00 O+0 HETATM 6 C UNK 0 11.434 -3.166 -0.257 0.00 0.00 C+0 HETATM 7 C UNK 0 11.904 -3.507 -1.545 0.00 0.00 C+0 HETATM 8 S UNK 0 10.557 -3.140 -2.505 0.00 0.00 S+0 HETATM 9 C UNK 0 9.493 -2.586 -1.280 0.00 0.00 C+0 HETATM 10 C UNK 0 8.143 -2.052 -1.471 0.00 0.00 C+0 HETATM 11 N UNK 0 7.394 -1.580 -0.474 0.00 0.00 N+0 HETATM 12 C UNK 0 6.127 -1.062 -0.640 0.00 0.00 C+0 HETATM 13 C UNK 0 5.585 -1.010 -1.873 0.00 0.00 C+0 HETATM 14 C UNK 0 6.348 -1.505 -2.949 0.00 0.00 C+0 HETATM 15 C UNK 0 7.624 -2.021 -2.738 0.00 0.00 C+0 HETATM 16 O UNK 0 8.377 -2.498 -3.792 0.00 0.00 O+0 HETATM 17 C UNK 0 4.299 -0.441 -2.307 0.00 0.00 C+0 HETATM 18 N UNK 0 3.921 0.817 -2.339 0.00 0.00 N+0 HETATM 19 C UNK 0 2.763 1.160 -2.819 0.00 0.00 C+0 HETATM 20 C UNK 0 1.954 0.125 -3.284 0.00 0.00 C+0 HETATM 21 S UNK 0 2.930 -1.249 -2.998 0.00 0.00 S+0 HETATM 22 C UNK 0 2.418 2.600 -2.964 0.00 0.00 C+0 HETATM 23 O UNK 0 1.588 2.871 -3.953 0.00 0.00 O+0 HETATM 24 N UNK 0 2.807 3.715 -2.263 0.00 0.00 N+0 HETATM 25 C UNK 0 2.597 4.164 -0.914 0.00 0.00 C+0 HETATM 26 C UNK 0 2.993 5.610 -0.734 0.00 0.00 C+0 HETATM 27 C UNK 0 4.478 5.803 -0.965 0.00 0.00 C+0 HETATM 28 O UNK 0 2.295 6.450 -1.566 0.00 0.00 O+0 HETATM 29 C UNK 0 1.284 3.817 -0.324 0.00 0.00 C+0 HETATM 30 O UNK 0 0.937 2.614 -0.660 0.00 0.00 O+0 HETATM 31 N UNK 0 0.415 4.534 0.489 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.710 5.356 0.287 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.738 6.580 0.840 0.00 0.00 C+0 HETATM 34 C UNK 0 0.367 7.102 1.657 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.837 7.405 0.651 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.958 8.711 1.121 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.950 4.961 -0.446 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.270 3.720 -0.663 0.00 0.00 N+0 HETATM 39 C UNK 0 -3.380 3.398 -1.288 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.170 4.460 -1.693 0.00 0.00 C+0 HETATM 41 S UNK 0 -3.255 5.806 -1.144 0.00 0.00 S+0 HETATM 42 C UNK 0 -3.714 1.959 -1.516 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.253 1.671 -2.650 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.480 0.921 -0.594 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.800 0.825 0.768 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.729 1.246 1.736 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.463 1.092 1.545 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.569 1.433 2.433 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.082 1.982 3.618 0.00 0.00 C+0 HETATM 50 S UNK 0 -2.767 1.936 3.298 0.00 0.00 S+0 HETATM 51 C UNK 0 0.876 1.260 2.093 0.00 0.00 C+0 HETATM 52 O UNK 0 1.632 2.281 2.463 0.00 0.00 O+0 HETATM 53 N UNK 0 1.472 0.183 1.450 0.00 0.00 N+0 HETATM 54 C UNK 0 2.025 -1.014 2.044 0.00 0.00 C+0 HETATM 55 C UNK 0 1.633 -2.300 1.426 0.00 0.00 C+0 HETATM 56 O UNK 0 0.762 -2.160 0.321 0.00 0.00 O+0 HETATM 57 C UNK 0 0.103 -3.271 -0.243 0.00 0.00 C+0 HETATM 58 O UNK 0 0.505 -3.724 -1.395 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.007 -4.001 0.323 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.291 -3.546 0.549 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.018 -4.545 1.076 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.298 -4.657 1.477 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.776 -5.880 2.010 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.949 -6.965 2.122 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.640 -6.872 1.716 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.184 -5.664 1.195 0.00 0.00 C+0 HETATM 67 N UNK 0 -0.979 -5.316 0.731 0.00 0.00 N+0 HETATM 68 O UNK 0 0.099 -6.201 0.646 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.351 -3.626 1.332 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.447 -2.825 2.457 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.003 -1.557 2.405 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.712 -1.079 3.244 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.634 -0.776 1.149 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.285 0.446 1.113 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.413 0.466 0.347 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.545 1.271 0.868 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.550 1.534 -0.215 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.344 2.855 -0.840 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.815 1.418 0.384 0.00 0.00 O+0 HETATM 80 C UNK 0 -11.013 0.041 0.534 0.00 0.00 C+0 HETATM 81 N UNK 0 -10.072 -0.647 -0.342 0.00 0.00 N+0 HETATM 82 C UNK 0 -10.572 -1.834 -0.907 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.548 0.363 -1.211 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.212 0.239 -1.777 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.862 -1.160 -2.245 0.00 0.00 C+0 HETATM 86 O UNK 0 -7.159 0.787 -1.027 0.00 0.00 O+0 HETATM 87 C UNK 0 -4.184 -0.561 1.270 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.307 -1.529 1.248 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.742 -2.156 0.238 0.00 0.00 C+0 HETATM 90 C UNK 0 3.530 -0.746 1.868 0.00 0.00 C+0 HETATM 91 N UNK 0 4.169 -0.994 0.751 0.00 0.00 N+0 HETATM 92 C UNK 0 5.446 -0.700 0.647 0.00 0.00 C+0 HETATM 93 C UNK 0 6.043 -0.132 1.752 0.00 0.00 C+0 HETATM 94 S UNK 0 4.742 -0.063 2.860 0.00 0.00 S+0 HETATM 95 N UNK 0 10.229 -2.716 -0.217 0.00 0.00 N+0 HETATM 96 C UNK 0 15.565 -5.219 1.567 0.00 0.00 C+0 HETATM 97 N UNK 0 15.862 -5.708 0.289 0.00 0.00 N+0 HETATM 98 O UNK 0 16.403 -5.522 2.486 0.00 0.00 O+0 HETATM 99 H UNK 0 15.016 -4.297 3.880 0.00 0.00 H+0 HETATM 100 H UNK 0 13.452 -3.439 3.564 0.00 0.00 H+0 HETATM 101 H UNK 0 13.738 -4.512 -0.108 0.00 0.00 H+0 HETATM 102 H UNK 0 12.903 -3.897 -1.796 0.00 0.00 H+0 HETATM 103 H UNK 0 5.994 -1.558 -3.964 0.00 0.00 H+0 HETATM 104 H UNK 0 7.969 -2.508 -4.702 0.00 0.00 H+0 HETATM 105 H UNK 0 0.938 0.177 -3.725 0.00 0.00 H+0 HETATM 106 H UNK 0 3.392 4.442 -2.842 0.00 0.00 H+0 HETATM 107 H UNK 0 3.365 3.590 -0.293 0.00 0.00 H+0 HETATM 108 H UNK 0 2.814 5.835 0.349 0.00 0.00 H+0 HETATM 109 H UNK 0 4.818 6.631 -0.311 0.00 0.00 H+0 HETATM 110 H UNK 0 4.653 6.145 -2.002 0.00 0.00 H+0 HETATM 111 H UNK 0 5.052 4.904 -0.720 0.00 0.00 H+0 HETATM 112 H UNK 0 1.554 6.917 -1.168 0.00 0.00 H+0 HETATM 113 H UNK 0 0.597 4.468 1.597 0.00 0.00 H+0 HETATM 114 H UNK 0 0.973 6.337 2.180 0.00 0.00 H+0 HETATM 115 H UNK 0 1.078 7.718 1.061 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.003 7.775 2.463 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.148 9.320 0.664 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.954 9.098 0.828 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.855 8.699 2.240 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.136 4.452 -2.228 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.986 0.076 -1.030 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.676 1.476 1.008 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.535 2.337 4.502 0.00 0.00 H+0 HETATM 124 H UNK 0 1.645 0.154 0.360 0.00 0.00 H+0 HETATM 125 H UNK 0 1.880 -1.099 3.144 0.00 0.00 H+0 HETATM 126 H UNK 0 2.608 -2.818 1.156 0.00 0.00 H+0 HETATM 127 H UNK 0 1.179 -3.018 2.165 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.803 -5.976 2.339 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.274 -7.925 2.530 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.953 -7.723 1.799 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.011 -6.900 -0.086 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.382 -4.120 1.237 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.273 -3.104 0.351 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.057 -1.345 0.307 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.717 -0.616 0.220 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.044 0.651 1.665 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.222 2.208 1.381 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.143 3.593 -0.600 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.341 3.262 -0.541 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.242 2.742 -1.960 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.025 -0.182 0.154 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.946 -0.299 1.570 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.987 -1.616 -1.927 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.927 -2.709 -0.889 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.497 -2.104 -0.314 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.301 0.537 -2.010 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.181 0.864 -2.733 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.735 -1.627 -2.771 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.059 -1.170 -3.012 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.519 -1.778 -1.404 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.134 -0.281 2.450 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.765 -1.611 0.002 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.263 -2.248 -0.727 0.00 0.00 H+0 HETATM 154 H UNK 0 7.099 0.192 1.865 0.00 0.00 H+0 HETATM 155 H UNK 0 16.414 -6.578 0.149 0.00 0.00 H+0 HETATM 156 H UNK 0 15.542 -5.221 -0.563 0.00 0.00 H+0 CONECT 1 2 99 100 CONECT 2 1 3 96 CONECT 3 2 4 101 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 95 CONECT 7 6 8 102 CONECT 8 7 9 CONECT 9 8 10 95 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 92 CONECT 13 12 14 17 CONECT 14 13 15 103 CONECT 15 14 16 10 CONECT 16 15 104 CONECT 17 13 18 21 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 105 CONECT 21 20 17 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 106 CONECT 25 24 26 29 107 CONECT 26 25 27 28 108 CONECT 27 26 109 110 111 CONECT 28 26 112 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 113 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 114 115 116 CONECT 35 33 36 CONECT 36 35 117 118 119 CONECT 37 32 38 41 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 120 CONECT 41 40 37 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 121 CONECT 45 44 46 87 122 CONECT 46 45 47 50 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 123 CONECT 50 49 46 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 124 CONECT 54 53 55 90 125 CONECT 55 54 56 126 127 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 CONECT 60 59 61 89 CONECT 61 60 62 66 CONECT 62 61 63 69 CONECT 63 62 64 128 CONECT 64 63 65 129 CONECT 65 64 66 130 CONECT 66 65 67 61 CONECT 67 66 68 59 CONECT 68 67 131 CONECT 69 62 70 132 133 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 87 134 CONECT 74 73 75 CONECT 75 74 76 86 135 CONECT 76 75 77 136 137 CONECT 77 76 78 79 83 CONECT 78 77 138 139 140 CONECT 79 77 80 CONECT 80 79 81 141 142 CONECT 81 80 82 83 CONECT 82 81 143 144 145 CONECT 83 81 84 77 146 CONECT 84 83 85 86 147 CONECT 85 84 148 149 150 CONECT 86 84 75 CONECT 87 73 88 45 151 CONECT 88 87 89 CONECT 89 88 60 152 153 CONECT 90 54 91 94 CONECT 91 90 92 CONECT 92 91 93 12 CONECT 93 92 94 154 CONECT 94 93 90 CONECT 95 9 6 CONECT 96 2 97 98 CONECT 97 96 155 156 CONECT 98 96 CONECT 99 1 CONECT 100 1 CONECT 101 3 CONECT 102 7 CONECT 103 14 CONECT 104 16 CONECT 105 20 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 31 CONECT 114 34 CONECT 115 34 CONECT 116 34 CONECT 117 36 CONECT 118 36 CONECT 119 36 CONECT 120 40 CONECT 121 44 CONECT 122 45 CONECT 123 49 CONECT 124 53 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 63 CONECT 129 64 CONECT 130 65 CONECT 131 68 CONECT 132 69 CONECT 133 69 CONECT 134 73 CONECT 135 75 CONECT 136 76 CONECT 137 76 CONECT 138 78 CONECT 139 78 CONECT 140 78 CONECT 141 80 CONECT 142 80 CONECT 143 82 CONECT 144 82 CONECT 145 82 CONECT 146 83 CONECT 147 84 CONECT 148 85 CONECT 149 85 CONECT 150 85 CONECT 151 87 CONECT 152 89 CONECT 153 89 CONECT 154 93 CONECT 155 97 CONECT 156 97 MASTER 0 0 0 0 0 0 0 0 156 0 336 0 END SMILES for NP0007341 (Thiazomycin)[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])O[C@@]2(C([H])([H])[H])C1([H])[H])C(=O)OC3([H])[H] INCHI for NP0007341 (Thiazomycin)InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1 3D Structure for NP0007341 (Thiazomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H58N14O18S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1435.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1434.26571 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({2-[(1S,18S,21E,28S,30S)-30-{[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-hexahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({2-[(1S,18S,21E,28S,30S)-30-{[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO\C(C)=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@@H]([C@H](NC(=O)C5=CSC1=N5)C1=NC(=CS1)C(=O)N2)[C@H](O[C@H]1C[C@]2(C)OCN(C)[C@@H]2[C@H](C)O1)C(=O)OCC1=C4C(=CC=C1)N3O)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GYOHFSLEKIIJMU-UMNFMQIXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24712315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16156566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66219 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
