Showing NP-Card for Thiazomycin C (NP0008409)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiazomycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[(1S,18S,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,16,19,26,46-pentahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Thiazomycin C is found in Actinokineospora fastidiosa and Amycolatopsis. Based on a literature review very few articles have been published on 2-[(1S,18S,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9,16,19,26,46-pentahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazole-4-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008409 (Thiazomycin C)
Mrv1652307012119553D
149160 0 0 0 0 999 V2000
3.6589 -6.5261 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -5.4620 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -4.1566 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -3.6725 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -3.3935 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -2.0868 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.4382 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -0.2435 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -2.1005 -1.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6290 -2.2445 -3.2756 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3090 -0.9364 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 -2.8948 -4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -3.4311 -1.5430 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7763 -3.7551 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -5.0342 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 -2.8233 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 -3.2401 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1597 -1.7728 1.7351 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 -0.6979 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -1.5312 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 0.7432 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6263 1.0882 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 2.3810 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1985 2.6466 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 3.3848 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 4.8144 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7163 5.8479 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 7.0565 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 8.2145 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 8.0460 0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6312 9.3618 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 7.1953 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 5.5446 -1.1494 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 3.0948 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 1.7887 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 1.8101 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 2.4099 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 2.2258 3.5234 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 1.3959 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 1.3133 1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.9264 1.8185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0430 2.2079 1.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8188 2.4833 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 3.5863 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 4.3816 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 3.8869 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 5.0309 0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 4.8798 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 5.7470 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 5.2845 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 3.9619 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 3.0765 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 3.5655 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 2.9582 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 1.5983 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4286 0.5583 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -0.4693 -0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0684 -1.1379 0.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3038 -0.9214 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 -2.1329 -0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1795 -2.2219 0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3915 -1.8559 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5475 -1.6615 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0057 0.1574 -1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0303 -0.6657 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5603 0.8315 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 1.6898 1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6343 -3.5119 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 -4.2568 -2.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -4.1748 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6514 -5.5496 -1.2858 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -4.0267 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -3.5274 -0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -1.9891 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -1.3377 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -1.8348 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -3.0610 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -3.4000 1.7240 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9828 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.5592 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 0.3711 3.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -6.6550 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -6.3688 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -7.4503 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -3.8320 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.6654 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -4.3711 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -1.5476 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -1.5248 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.8895 -3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -0.3041 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -1.1878 -4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -0.3637 -4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -2.7760 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -4.2797 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 -4.2701 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3315 0.2891 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 1.8605 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 8.8159 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.0935 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7559 8.1221 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 2.9054 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.2214 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 3.0607 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 2.1933 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 5.9770 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 6.7832 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 5.9600 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4597 3.5758 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 1.5036 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 1.4584 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 -0.0689 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 -2.2055 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2096 -2.9517 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 -1.5502 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 -3.2583 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2254 -1.3902 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1474 -2.5982 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1779 -0.8088 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2861 -3.7963 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5929 0.0633 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6729 -1.1023 -3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0138 0.6267 -3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9221 -0.3511 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8265 2.0560 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0405 1.9920 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0340 1.8025 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 -0.1378 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0541 -0.4043 -3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4597 -1.5432 -3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 0.2022 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 1.6361 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 1.3517 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 -0.6241 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 -1.6675 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 -6.1486 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 -3.6407 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 1.1177 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 6 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
58 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
57 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
76 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
87 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
83 5 1 0 0 0 0
89 85 1 0 0 0 0
20 16 1 0 0 0 0
35 21 1 0 0 0 0
40 36 1 0 0 0 0
92 41 1 0 0 0 0
33 26 1 0 0 0 0
54 46 2 0 0 0 0
71 60 1 0 0 0 0
84 80 1 0 0 0 0
53 48 1 0 0 0 0
75 52 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
6 99 1 0 0 0 0
9100 1 6 0 0 0
10101 1 1 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
17107 1 0 0 0 0
22108 1 0 0 0 0
24109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
32112 1 0 0 0 0
37113 1 0 0 0 0
41114 1 6 0 0 0
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47117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 0 0 0 0
51120 1 0 0 0 0
55121 1 0 0 0 0
55122 1 0 0 0 0
57123 1 6 0 0 0
58124 1 1 0 0 0
60125 1 6 0 0 0
61126 1 0 0 0 0
61127 1 0 0 0 0
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63130 1 0 0 0 0
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92149 1 0 0 0 0
M END
3D MOL for NP0008409 (Thiazomycin C)
RDKit 3D
149160 0 0 0 0 0 0 0 0999 V2000
3.6589 -6.5261 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -5.4620 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -4.1566 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -3.6725 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -3.3935 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -2.0868 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.4382 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -0.2435 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -2.1005 -1.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6290 -2.2445 -3.2756 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3090 -0.9364 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 -2.8948 -4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -3.4311 -1.5430 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7763 -3.7551 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -5.0342 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 -2.8233 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 -3.2401 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1597 -1.7728 1.7351 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 -0.6979 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -1.5312 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 0.7432 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6263 1.0882 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 2.3810 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1985 2.6466 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 3.3848 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 4.8144 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7163 5.8479 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 7.0565 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 8.2145 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 8.0460 0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6312 9.3618 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 7.1953 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 5.5446 -1.1494 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 3.0948 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 1.7887 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 1.8101 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 2.4099 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 2.2258 3.5234 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 1.3959 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 1.3133 1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.9264 1.8185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0430 2.2079 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.4833 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 3.5863 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 4.3816 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 3.8869 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 5.0309 0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 4.8798 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 5.7470 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 5.2845 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 3.9619 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 3.0765 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 3.5655 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1653 1.5983 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.5583 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1128 -5.4445 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -5.5496 -1.2858 S 0 0 0 0 0 0 0 0 0 0 0 0
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0.0742 -1.8348 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5203 -3.4000 1.7240 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9828 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.5592 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 0.3711 3.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -6.6550 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -6.3688 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -7.4503 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -3.8320 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.6654 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -4.3711 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -1.5476 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -1.5248 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2446 -0.3637 -4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -2.7760 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -4.2797 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 -4.2701 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3315 0.2891 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 1.8605 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 8.8159 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.0935 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7559 8.1221 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 2.9054 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.2214 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 3.0607 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 2.1933 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 5.9770 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0405 1.9920 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1868 -3.6407 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 1.1177 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
28 32 2 0
32 33 1 0
25 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 6
62 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
65 69 1 0
69 70 1 0
69 71 1 0
58 72 1 0
72 73 2 0
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78 80 1 0
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83 84 2 0
76 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
88 89 1 0
87 90 1 0
90 91 2 0
90 92 1 0
83 5 1 0
89 85 1 0
20 16 1 0
35 21 1 0
40 36 1 0
92 41 1 0
33 26 1 0
54 46 2 0
71 60 1 0
84 80 1 0
53 48 1 0
75 52 1 0
1 93 1 0
1 94 1 0
1 95 1 0
4 96 1 0
4 97 1 0
4 98 1 0
6 99 1 0
9100 1 6
10101 1 1
11102 1 0
11103 1 0
11104 1 0
12105 1 0
13106 1 0
17107 1 0
22108 1 0
24109 1 0
30110 1 0
30111 1 0
32112 1 0
37113 1 0
41114 1 6
42115 1 0
42116 1 0
47117 1 0
49118 1 0
50119 1 0
51120 1 0
55121 1 0
55122 1 0
57123 1 6
58124 1 1
60125 1 6
61126 1 0
61127 1 0
63128 1 0
63129 1 0
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64131 1 0
65132 1 1
67133 1 0
67134 1 0
67135 1 0
68136 1 0
68137 1 0
68138 1 0
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70140 1 0
70141 1 0
70142 1 0
75143 1 0
75144 1 0
76145 1 6
77146 1 0
81147 1 0
88148 1 0
92149 1 0
M END
3D SDF for NP0008409 (Thiazomycin C)
Mrv1652307012119553D
149160 0 0 0 0 999 V2000
3.6589 -6.5261 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -5.4620 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -4.1566 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -3.6725 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -3.3935 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -2.0868 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.4382 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -0.2435 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -2.1005 -1.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6290 -2.2445 -3.2756 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3090 -0.9364 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 -2.8948 -4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -3.4311 -1.5430 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7763 -3.7551 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -5.0342 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 -2.8233 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4617 -3.2401 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1597 -1.7728 1.7351 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 -0.6979 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -1.5312 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 0.7432 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6263 1.0882 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 2.3810 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1985 2.6466 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 3.3848 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 4.8144 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7163 5.8479 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 7.0565 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 8.2145 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 8.0460 0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6312 9.3618 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 7.1953 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 5.5446 -1.1494 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 3.0948 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 1.7887 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 1.8101 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 2.4099 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 2.2258 3.5234 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 1.3959 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 1.3133 1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.9264 1.8185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0430 2.2079 1.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8188 2.4833 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 3.5863 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 4.3816 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 3.8869 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 5.0309 0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 4.8798 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 5.7470 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 5.2845 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 3.9619 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 3.0765 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 3.5655 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 2.9582 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 1.5983 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4286 0.5583 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0684 -1.1379 0.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3038 -0.9214 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1795 -2.2219 0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.5764 -2.9280 -1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0085 -0.5756 -1.1484 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0057 0.1574 -1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9692 1.5794 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 -0.8408 -1.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0303 -0.6657 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 -2.1160 -1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 -0.4775 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -1.1777 2.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 0.8315 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 1.6898 1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7649 -1.3520 -0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6343 -3.5119 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3190 -4.1748 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -5.4445 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -5.5496 -1.2858 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -4.0267 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -3.5274 -0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -1.9891 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -1.3377 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -1.8348 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -3.0610 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -3.4000 1.7240 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9828 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.5592 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 0.3711 3.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -6.6550 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -6.3688 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -7.4503 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -3.8320 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.6654 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -4.3711 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -1.5476 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -1.5248 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.8895 -3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -0.3041 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -1.1878 -4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -0.3637 -4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -2.7760 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -4.2797 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 -4.2701 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3315 0.2891 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 1.8605 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 8.8159 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.0935 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7559 8.1221 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 2.9054 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.2214 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 3.0607 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 2.1933 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1868 -3.6407 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 1.1177 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
3 5 2 0 0 0 0
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29 30 1 0 0 0 0
29 31 2 0 0 0 0
28 32 2 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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44 46 1 0 0 0 0
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50 51 2 0 0 0 0
51 52 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
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58 72 1 0 0 0 0
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81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
76 85 1 0 0 0 0
85 86 2 0 0 0 0
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87 88 2 0 0 0 0
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87 90 1 0 0 0 0
90 91 2 0 0 0 0
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83 5 1 0 0 0 0
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20 16 1 0 0 0 0
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40 36 1 0 0 0 0
92 41 1 0 0 0 0
33 26 1 0 0 0 0
54 46 2 0 0 0 0
71 60 1 0 0 0 0
84 80 1 0 0 0 0
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75 52 1 0 0 0 0
1 93 1 0 0 0 0
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9100 1 6 0 0 0
10101 1 1 0 0 0
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12105 1 0 0 0 0
13106 1 0 0 0 0
17107 1 0 0 0 0
22108 1 0 0 0 0
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30110 1 0 0 0 0
30111 1 0 0 0 0
32112 1 0 0 0 0
37113 1 0 0 0 0
41114 1 6 0 0 0
42115 1 0 0 0 0
42116 1 0 0 0 0
47117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 0 0 0 0
51120 1 0 0 0 0
55121 1 0 0 0 0
55122 1 0 0 0 0
57123 1 6 0 0 0
58124 1 1 0 0 0
60125 1 6 0 0 0
61126 1 0 0 0 0
61127 1 0 0 0 0
63128 1 0 0 0 0
63129 1 0 0 0 0
63130 1 0 0 0 0
64131 1 0 0 0 0
65132 1 1 0 0 0
67133 1 0 0 0 0
67134 1 0 0 0 0
67135 1 0 0 0 0
68136 1 0 0 0 0
68137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 1 0 0 0
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70142 1 0 0 0 0
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75144 1 0 0 0 0
76145 1 6 0 0 0
77146 1 0 0 0 0
81147 1 0 0 0 0
88148 1 0 0 0 0
92149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008409
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(N=C2C3=C([H])SC(=N3)[C@@]3([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)C2=C1[H])[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]1([H])OC([H])([H])C2=C(N([H])C4=C([H])C([H])=C([H])C(=C24)C([H])([H])OC(=O)[C@@]1([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(=O)OC3([H])[H])C1=NC(=C([H])S1)C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,28+,35+,37+,42+,43+,44+,45-,58+/m1/s1
> <INCHI_KEY>
HRIFYBRRXQXAKA-TVFHQIITSA-N
> <FORMULA>
C58H57N13O16S5
> <MOLECULAR_WEIGHT>
1352.47
> <EXACT_MASS>
1351.264978677
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
133.82184500260328
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9-hydroxy-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),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
1.5490267448699209
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.482133819015438
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.605172774004752
> <JCHEM_PKA_STRONGEST_BASIC>
9.044603977031814
> <JCHEM_POLAR_SURFACE_AREA>
406.06999999999994
> <JCHEM_REFRACTIVITY>
349.15170000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9-hydroxy-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),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008409 (Thiazomycin C)
RDKit 3D
149160 0 0 0 0 0 0 0 0999 V2000
3.6589 -6.5261 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -5.4620 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -4.1566 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6947 -3.3935 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -2.0868 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.4382 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3090 -0.9364 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 -2.8948 -4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5567 -1.5312 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 0.7432 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6263 1.0882 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0082 2.3810 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1985 2.6466 -1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 3.3848 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 4.8144 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0836 7.0565 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 8.2145 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 8.0460 0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6312 9.3618 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 7.1953 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 5.5446 -1.1494 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 3.0948 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6752 1.7887 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 1.8101 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 2.4099 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 2.2258 3.5234 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 1.3959 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 1.3133 1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.9264 1.8185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0430 2.2079 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.4833 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 3.5863 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 4.3816 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0106 4.8798 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0742 -1.8348 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5203 -3.4000 1.7240 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9828 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.5592 4.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 0.3711 3.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -6.6550 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -6.3688 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -7.4503 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -3.8320 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.6654 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -4.3711 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 -1.5476 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -1.5248 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.8895 -3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -0.3041 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -1.1878 -4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -0.3637 -4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -2.7760 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -4.2797 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 -4.2701 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3315 0.2891 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7625 1.8605 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 8.8159 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 7.0935 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7559 8.1221 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 2.9054 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.2214 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 3.0607 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 2.1933 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
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69 70 1 0
69 71 1 0
58 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
57 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 82 1 0
82 83 1 0
83 84 2 0
76 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
88 89 1 0
87 90 1 0
90 91 2 0
90 92 1 0
83 5 1 0
89 85 1 0
20 16 1 0
35 21 1 0
40 36 1 0
92 41 1 0
33 26 1 0
54 46 2 0
71 60 1 0
84 80 1 0
53 48 1 0
75 52 1 0
1 93 1 0
1 94 1 0
1 95 1 0
4 96 1 0
4 97 1 0
4 98 1 0
6 99 1 0
9100 1 6
10101 1 1
11102 1 0
11103 1 0
11104 1 0
12105 1 0
13106 1 0
17107 1 0
22108 1 0
24109 1 0
30110 1 0
30111 1 0
32112 1 0
37113 1 0
41114 1 6
42115 1 0
42116 1 0
47117 1 0
49118 1 0
50119 1 0
51120 1 0
55121 1 0
55122 1 0
57123 1 6
58124 1 1
60125 1 6
61126 1 0
61127 1 0
63128 1 0
63129 1 0
63130 1 0
64131 1 0
65132 1 1
67133 1 0
67134 1 0
67135 1 0
68136 1 0
68137 1 0
68138 1 0
69139 1 1
70140 1 0
70141 1 0
70142 1 0
75143 1 0
75144 1 0
76145 1 6
77146 1 0
81147 1 0
88148 1 0
92149 1 0
M END
PDB for NP0008409 (Thiazomycin C)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 3.659 -6.526 1.760 0.00 0.00 C+0 HETATM 2 O UNK 0 2.714 -5.462 1.607 0.00 0.00 O+0 HETATM 3 C UNK 0 3.140 -4.157 1.415 0.00 0.00 C+0 HETATM 4 C UNK 0 4.121 -3.672 2.421 0.00 0.00 C+0 HETATM 5 C UNK 0 2.695 -3.393 0.396 0.00 0.00 C+0 HETATM 6 N UNK 0 3.175 -2.087 0.264 0.00 0.00 N+0 HETATM 7 C UNK 0 3.605 -1.438 -0.931 0.00 0.00 C+0 HETATM 8 O UNK 0 3.287 -0.244 -1.103 0.00 0.00 O+0 HETATM 9 C UNK 0 4.411 -2.100 -1.978 0.00 0.00 C+0 HETATM 10 C UNK 0 3.629 -2.244 -3.276 0.00 0.00 C+0 HETATM 11 C UNK 0 3.309 -0.936 -3.936 0.00 0.00 C+0 HETATM 12 O UNK 0 4.524 -2.895 -4.162 0.00 0.00 O+0 HETATM 13 N UNK 0 4.788 -3.431 -1.543 0.00 0.00 N+0 HETATM 14 C UNK 0 5.776 -3.755 -0.588 0.00 0.00 C+0 HETATM 15 O UNK 0 5.994 -5.034 -0.462 0.00 0.00 O+0 HETATM 16 C UNK 0 6.552 -2.823 0.238 0.00 0.00 C+0 HETATM 17 C UNK 0 7.462 -3.240 1.242 0.00 0.00 C+0 HETATM 18 S UNK 0 8.160 -1.773 1.735 0.00 0.00 S+0 HETATM 19 C UNK 0 7.276 -0.698 0.658 0.00 0.00 C+0 HETATM 20 N UNK 0 6.557 -1.531 0.048 0.00 0.00 N+0 HETATM 21 C UNK 0 7.448 0.743 0.497 0.00 0.00 C+0 HETATM 22 C UNK 0 8.626 1.088 -0.200 0.00 0.00 C+0 HETATM 23 C UNK 0 9.008 2.381 -0.488 0.00 0.00 C+0 HETATM 24 O UNK 0 10.198 2.647 -1.185 0.00 0.00 O+0 HETATM 25 C UNK 0 8.183 3.385 -0.065 0.00 0.00 C+0 HETATM 26 C UNK 0 8.459 4.814 -0.363 0.00 0.00 C+0 HETATM 27 N UNK 0 7.716 5.848 -0.051 0.00 0.00 N+0 HETATM 28 C UNK 0 8.084 7.056 -0.360 0.00 0.00 C+0 HETATM 29 C UNK 0 7.242 8.214 -0.073 0.00 0.00 C+0 HETATM 30 N UNK 0 5.946 8.046 0.471 0.00 0.00 N+0 HETATM 31 O UNK 0 7.631 9.362 -0.298 0.00 0.00 O+0 HETATM 32 C UNK 0 9.278 7.195 -1.022 0.00 0.00 C+0 HETATM 33 S UNK 0 9.788 5.545 -1.149 0.00 0.00 S+0 HETATM 34 N UNK 0 7.069 3.095 0.597 0.00 0.00 N+0 HETATM 35 C UNK 0 6.675 1.789 0.896 0.00 0.00 C+0 HETATM 36 C UNK 0 5.458 1.810 1.765 0.00 0.00 C+0 HETATM 37 C UNK 0 5.439 2.410 3.026 0.00 0.00 C+0 HETATM 38 S UNK 0 3.835 2.226 3.523 0.00 0.00 S+0 HETATM 39 C UNK 0 3.241 1.396 2.119 0.00 0.00 C+0 HETATM 40 N UNK 0 4.283 1.313 1.383 0.00 0.00 N+0 HETATM 41 C UNK 0 1.817 0.926 1.819 0.00 0.00 C+0 HETATM 42 C UNK 0 1.043 2.208 1.544 0.00 0.00 C+0 HETATM 43 O UNK 0 0.819 2.483 0.196 0.00 0.00 O+0 HETATM 44 C UNK 0 0.083 3.586 -0.274 0.00 0.00 C+0 HETATM 45 O UNK 0 0.519 4.382 -1.170 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.253 3.887 0.250 0.00 0.00 C+0 HETATM 47 N UNK 0 -1.720 5.031 0.745 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.011 4.880 1.168 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.894 5.747 1.752 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.172 5.285 2.100 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.457 3.962 1.829 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.570 3.076 1.238 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.349 3.566 0.915 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.282 2.958 0.353 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.165 1.598 -0.169 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.429 0.558 0.661 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.970 -0.469 -0.180 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.068 -1.138 0.562 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.304 -0.921 -0.102 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.899 -2.133 -0.423 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.180 -2.222 0.399 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.392 -1.856 -0.436 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.547 -1.662 0.502 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.576 -2.928 -1.326 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.008 -0.576 -1.148 0.00 0.00 C+0 HETATM 66 N UNK 0 -9.006 0.157 -1.727 0.00 0.00 N+0 HETATM 67 C UNK 0 -9.868 -0.240 -2.726 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.969 1.579 -1.570 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.812 -0.841 -1.996 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.030 -0.666 -3.478 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.264 -2.116 -1.757 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.203 -0.478 1.917 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.975 -1.178 2.924 0.00 0.00 O+0 HETATM 74 O UNK 0 -4.560 0.832 2.033 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.050 1.690 1.034 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.765 -1.352 -0.467 0.00 0.00 C+0 HETATM 77 N UNK 0 -1.976 -2.188 -1.581 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.634 -3.512 -1.840 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.526 -4.257 -2.357 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.319 -4.175 -1.580 0.00 0.00 C+0 HETATM 81 C UNK 0 0.113 -5.444 -2.006 0.00 0.00 C+0 HETATM 82 S UNK 0 1.651 -5.550 -1.286 0.00 0.00 S+0 HETATM 83 C UNK 0 1.686 -4.027 -0.498 0.00 0.00 C+0 HETATM 84 N UNK 0 0.528 -3.527 -0.829 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.275 -1.989 0.787 0.00 0.00 C+0 HETATM 86 N UNK 0 -0.384 -1.338 1.501 0.00 0.00 N+0 HETATM 87 C UNK 0 0.074 -1.835 2.626 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.440 -3.061 2.997 0.00 0.00 C+0 HETATM 89 S UNK 0 -1.520 -3.400 1.724 0.00 0.00 S+0 HETATM 90 C UNK 0 1.068 -0.983 3.362 0.00 0.00 C+0 HETATM 91 O UNK 0 1.734 -1.559 4.293 0.00 0.00 O+0 HETATM 92 N UNK 0 1.306 0.371 3.100 0.00 0.00 N+0 HETATM 93 H UNK 0 4.312 -6.655 0.898 0.00 0.00 H+0 HETATM 94 H UNK 0 4.259 -6.369 2.694 0.00 0.00 H+0 HETATM 95 H UNK 0 3.067 -7.450 1.890 0.00 0.00 H+0 HETATM 96 H UNK 0 3.649 -3.832 3.413 0.00 0.00 H+0 HETATM 97 H UNK 0 4.494 -2.665 2.268 0.00 0.00 H+0 HETATM 98 H UNK 0 4.975 -4.371 2.365 0.00 0.00 H+0 HETATM 99 H UNK 0 3.225 -1.548 1.195 0.00 0.00 H+0 HETATM 100 H UNK 0 5.291 -1.525 -2.199 0.00 0.00 H+0 HETATM 101 H UNK 0 2.751 -2.890 -3.207 0.00 0.00 H+0 HETATM 102 H UNK 0 2.699 -0.304 -3.307 0.00 0.00 H+0 HETATM 103 H UNK 0 2.821 -1.188 -4.913 0.00 0.00 H+0 HETATM 104 H UNK 0 4.245 -0.364 -4.221 0.00 0.00 H+0 HETATM 105 H UNK 0 5.448 -2.776 -3.883 0.00 0.00 H+0 HETATM 106 H UNK 0 4.285 -4.280 -1.984 0.00 0.00 H+0 HETATM 107 H UNK 0 7.646 -4.270 1.592 0.00 0.00 H+0 HETATM 108 H UNK 0 9.332 0.289 -0.488 0.00 0.00 H+0 HETATM 109 H UNK 0 10.762 1.861 -1.468 0.00 0.00 H+0 HETATM 110 H UNK 0 5.379 8.816 0.890 0.00 0.00 H+0 HETATM 111 H UNK 0 5.526 7.093 0.459 0.00 0.00 H+0 HETATM 112 H UNK 0 9.756 8.122 -1.368 0.00 0.00 H+0 HETATM 113 H UNK 0 6.260 2.905 3.565 0.00 0.00 H+0 HETATM 114 H UNK 0 1.792 0.221 1.030 0.00 0.00 H+0 HETATM 115 H UNK 0 1.661 3.061 1.966 0.00 0.00 H+0 HETATM 116 H UNK 0 0.141 2.193 2.177 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.218 5.977 0.818 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.591 6.783 1.939 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.870 5.960 2.552 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.460 3.576 2.099 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.726 1.504 -1.169 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.097 1.458 -0.517 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.293 -0.069 -1.146 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.885 -2.205 0.654 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.210 -2.952 -0.129 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.069 -1.550 1.296 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.269 -3.258 0.746 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.225 -1.390 1.541 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.147 -2.598 0.660 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.178 -0.809 0.154 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.286 -3.796 -0.950 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.593 0.063 -0.273 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.673 -1.102 -3.346 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.014 0.627 -3.440 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.922 -0.351 -2.302 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.826 2.056 -2.092 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.040 1.992 -1.993 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.034 1.803 -0.473 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.958 -0.138 -1.744 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.054 -0.404 -3.973 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.460 -1.543 -3.983 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.691 0.202 -3.647 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.178 1.636 1.162 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.911 1.352 -0.008 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.951 -0.624 -0.786 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.509 -1.668 -2.360 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.453 -6.149 -2.639 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.187 -3.641 3.900 0.00 0.00 H+0 HETATM 149 H UNK 0 1.139 1.118 3.855 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 96 97 98 CONECT 5 3 6 83 CONECT 6 5 7 99 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 100 CONECT 10 9 11 12 101 CONECT 11 10 102 103 104 CONECT 12 10 105 CONECT 13 9 14 106 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 20 CONECT 17 16 18 107 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 16 CONECT 21 19 22 35 CONECT 22 21 23 108 CONECT 23 22 24 25 CONECT 24 23 109 CONECT 25 23 26 34 CONECT 26 25 27 33 CONECT 27 26 28 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 110 111 CONECT 31 29 CONECT 32 28 33 112 CONECT 33 32 26 CONECT 34 25 35 CONECT 35 34 36 21 CONECT 36 35 37 40 CONECT 37 36 38 113 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 36 CONECT 41 39 42 92 114 CONECT 42 41 43 115 116 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 54 CONECT 47 46 48 117 CONECT 48 47 49 53 CONECT 49 48 50 118 CONECT 50 49 51 119 CONECT 51 50 52 120 CONECT 52 51 53 75 CONECT 53 52 54 48 CONECT 54 53 55 46 CONECT 55 54 56 121 122 CONECT 56 55 57 CONECT 57 56 58 76 123 CONECT 58 57 59 72 124 CONECT 59 58 60 CONECT 60 59 61 71 125 CONECT 61 60 62 126 127 CONECT 62 61 63 64 65 CONECT 63 62 128 129 130 CONECT 64 62 131 CONECT 65 62 66 69 132 CONECT 66 65 67 68 CONECT 67 66 133 134 135 CONECT 68 66 136 137 138 CONECT 69 65 70 71 139 CONECT 70 69 140 141 142 CONECT 71 69 60 CONECT 72 58 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 52 143 144 CONECT 76 57 77 85 145 CONECT 77 76 78 146 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 147 CONECT 82 81 83 CONECT 83 82 84 5 CONECT 84 83 80 CONECT 85 76 86 89 CONECT 86 85 87 CONECT 87 86 88 90 CONECT 88 87 89 148 CONECT 89 88 85 CONECT 90 87 91 92 CONECT 91 90 CONECT 92 90 41 149 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 4 CONECT 97 4 CONECT 98 4 CONECT 99 6 CONECT 100 9 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 13 CONECT 107 17 CONECT 108 22 CONECT 109 24 CONECT 110 30 CONECT 111 30 CONECT 112 32 CONECT 113 37 CONECT 114 41 CONECT 115 42 CONECT 116 42 CONECT 117 47 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 55 CONECT 122 55 CONECT 123 57 CONECT 124 58 CONECT 125 60 CONECT 126 61 CONECT 127 61 CONECT 128 63 CONECT 129 63 CONECT 130 63 CONECT 131 64 CONECT 132 65 CONECT 133 67 CONECT 134 67 CONECT 135 67 CONECT 136 68 CONECT 137 68 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 70 CONECT 143 75 CONECT 144 75 CONECT 145 76 CONECT 146 77 CONECT 147 81 CONECT 148 88 CONECT 149 92 MASTER 0 0 0 0 0 0 0 0 149 0 320 0 END SMILES for NP0008409 (Thiazomycin C)[H]OC1=C(N=C2C3=C([H])SC(=N3)[C@@]3([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)C2=C1[H])[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]1([H])OC([H])([H])C2=C(N([H])C4=C([H])C([H])=C([H])C(=C24)C([H])([H])OC(=O)[C@@]1([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(=O)OC3([H])[H])C1=NC(=C([H])S1)C(=O)N([H])[H] INCHI for NP0008409 (Thiazomycin C)InChI=1S/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,28+,35+,37+,42+,43+,44+,45-,58+/m1/s1 3D Structure for NP0008409 (Thiazomycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H57N13O16S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1352.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1351.26498 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9-hydroxy-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),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-9-hydroxy-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),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]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@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCC1=C4C(N3)=CC=C1)C1=NC(=CS1)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/t21-,23+,28+,35+,37+,42+,43+,44+,45-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HRIFYBRRXQXAKA-TVFHQIITSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Indoles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Indolecarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Indolecarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440233 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 136649332 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
