Showing NP-Card for Nocathiacin II (NP0004604)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:03:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nocathiacin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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]-N-(carbamoylcarbonyl)-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Nocathiacin II is found in Amycolatopsis fastidiosa, Nocardia and Nocardia sp. WW-12651(ATCC 202099). Based on a literature review very few articles have been published on 2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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]-N-(carbamoylcarbonyl)-1,3-thiazole-4-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004604 (Nocathiacin II)
Mrv1652307012117533D
149160 0 0 0 0 999 V2000
-2.4025 7.6481 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 6.2405 2.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 5.3970 3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 5.4903 4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 4.5369 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 3.7012 2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 3.2915 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 2.1191 1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 4.1310 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0781 3.2988 -0.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9150 2.6452 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 4.1465 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 5.1085 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 5.4929 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.7521 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 4.8145 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 5.4256 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3108 4.2565 0.6604 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.0192 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 3.6145 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7425 1.7234 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7781 1.9014 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4923 0.8362 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 1.0091 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2023 -0.4269 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0372 -1.5698 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9776 -2.8308 -1.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -3.6973 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8294 -5.1117 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5595 -5.9516 -2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0641 -5.5775 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 -6.9181 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 -7.7217 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3839 -7.3968 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5177 -8.7397 1.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -6.6226 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6736 -3.2662 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2830 -1.6063 -3.1945 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2530 -0.5976 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4878 0.4640 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -0.1312 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -0.6330 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.3177 2.5052 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -0.9585 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -0.3489 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.3317 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5519 -0.5854 -0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1733 -1.3189 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -2.5538 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -2.9621 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -3.5847 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -4.9087 -2.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 -5.5229 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 -6.8262 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -7.1705 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 -6.1550 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 -4.7945 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -4.4912 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.3119 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 -1.8974 -1.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8452 -1.5350 -1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 -0.8127 -0.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0442 -0.6943 -1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9666 -0.7122 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7340 0.4256 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1531 0.0977 -0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9357 -0.6669 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4841 -2.0908 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2906 -0.6050 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7981 0.1060 1.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5217 1.3506 1.3468 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.3333 0.3681 1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2181 1.0963 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6713 1.0371 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 -1.7262 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 -1.4824 -3.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -2.9059 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 -3.8143 -1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1767 0.5712 -0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4020 1.1653 -1.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 2.5377 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 2.8443 -3.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 3.6409 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 4.6928 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 5.5261 0.3808 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 4.5359 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 3.6246 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.6206 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 0.0517 1.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 0.0879 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 0.8236 3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 1.3365 2.3144 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 -0.6062 2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -0.3590 3.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -1.4773 1.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 7.8788 4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 8.1308 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 7.9610 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 6.5514 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 5.2250 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 4.8006 5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 3.3518 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 4.6250 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 2.4841 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 2.2931 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 3.3067 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 1.7666 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 4.9930 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 5.5670 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 6.4243 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0725 2.8716 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7075 1.9492 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4385 -4.9166 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6818 -9.3629 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4096 -9.1661 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4304 -3.8502 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7095 -0.6058 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.4189 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4007 0.0962 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 0.1436 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -5.4860 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -7.6030 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -8.2229 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -6.4056 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 -1.4786 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -1.4425 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -1.2804 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 0.2904 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3827 1.1515 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7402 1.0564 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 -0.3982 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0815 -2.3682 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3556 -2.7243 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6476 -2.2238 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7798 -1.3075 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2708 -0.4779 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5494 1.1836 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2697 2.0539 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 -0.6149 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9786 0.5960 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 2.1699 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 0.8392 3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 -4.4262 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 -3.4150 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 1.1676 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 0.6594 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 4.8566 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 1.0008 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -2.5268 2.1576 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 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
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
28 37 2 0 0 0 0
37 38 1 0 0 0 0
25 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
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 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 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
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 6 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
63 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
62 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
79 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
86 5 1 0 0 0 0
92 88 1 0 0 0 0
20 16 1 0 0 0 0
40 21 1 0 0 0 0
45 41 1 0 0 0 0
95 46 1 0 0 0 0
38 26 1 0 0 0 0
59 51 2 0 0 0 0
74 65 1 0 0 0 0
87 83 1 0 0 0 0
58 53 1 0 0 0 0
78 57 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
6102 1 0 0 0 0
9103 1 6 0 0 0
10104 1 1 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
17110 1 0 0 0 0
22111 1 0 0 0 0
24112 1 0 0 0 0
31113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
37116 1 0 0 0 0
42117 1 0 0 0 0
46118 1 6 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
52121 1 0 0 0 0
54122 1 0 0 0 0
55123 1 0 0 0 0
56124 1 0 0 0 0
60125 1 0 0 0 0
60126 1 0 0 0 0
62127 1 1 0 0 0
63128 1 6 0 0 0
65129 1 6 0 0 0
66130 1 0 0 0 0
66131 1 0 0 0 0
68132 1 0 0 0 0
68133 1 0 0 0 0
68134 1 0 0 0 0
69135 1 0 0 0 0
70136 1 1 0 0 0
71137 1 0 0 0 0
71138 1 0 0 0 0
72139 1 1 0 0 0
73140 1 0 0 0 0
73141 1 0 0 0 0
73142 1 0 0 0 0
78143 1 0 0 0 0
78144 1 0 0 0 0
79145 1 1 0 0 0
80146 1 0 0 0 0
84147 1 0 0 0 0
91148 1 0 0 0 0
95149 1 0 0 0 0
M END
3D MOL for NP0004604 (Nocathiacin II)
RDKit 3D
149160 0 0 0 0 0 0 0 0999 V2000
-2.4025 7.6481 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 6.2405 2.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 5.3970 3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 5.4903 4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 4.5369 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 3.7012 2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 3.2915 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 2.1191 1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 4.1310 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0781 3.2988 -0.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9150 2.6452 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 4.1465 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 5.1085 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 5.4929 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.7521 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 4.8145 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 5.4256 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3108 4.2565 0.6604 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.0192 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 3.6145 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7425 1.7234 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7781 1.9014 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4923 0.8362 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 1.0091 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2023 -0.4269 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0372 -1.5698 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9776 -2.8308 -1.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -3.6973 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8294 -5.1117 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5595 -5.9516 -2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0641 -5.5775 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 -6.9181 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 -7.7217 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3839 -7.3968 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5177 -8.7397 1.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -6.6226 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6736 -3.2662 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2830 -1.6063 -3.1945 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2530 -0.5976 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4878 0.4640 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -0.1312 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -0.6330 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.3177 2.5052 S 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004604 (Nocathiacin II)
Mrv1652307012117533D
149160 0 0 0 0 999 V2000
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-1.4828 1.0008 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -2.5268 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 32 1 0 0 0 0
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44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
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48 49 1 0 0 0 0
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49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
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56 57 1 0 0 0 0
57 58 2 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
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
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70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
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63 75 1 0 0 0 0
75 76 2 0 0 0 0
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81 82 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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90 91 2 0 0 0 0
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86 5 1 0 0 0 0
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20 16 1 0 0 0 0
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4101 1 0 0 0 0
6102 1 0 0 0 0
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22111 1 0 0 0 0
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31113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
37116 1 0 0 0 0
42117 1 0 0 0 0
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47120 1 0 0 0 0
52121 1 0 0 0 0
54122 1 0 0 0 0
55123 1 0 0 0 0
56124 1 0 0 0 0
60125 1 0 0 0 0
60126 1 0 0 0 0
62127 1 1 0 0 0
63128 1 6 0 0 0
65129 1 6 0 0 0
66130 1 0 0 0 0
66131 1 0 0 0 0
68132 1 0 0 0 0
68133 1 0 0 0 0
68134 1 0 0 0 0
69135 1 0 0 0 0
70136 1 1 0 0 0
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71138 1 0 0 0 0
72139 1 1 0 0 0
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73141 1 0 0 0 0
73142 1 0 0 0 0
78143 1 0 0 0 0
78144 1 0 0 0 0
79145 1 1 0 0 0
80146 1 0 0 0 0
84147 1 0 0 0 0
91148 1 0 0 0 0
95149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004604
> <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([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])C(=O)C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H54N14O18S5/c1-19(73)35-49(80)70-36(20(2)85-5)53-65-30(17-93-53)47(78)71-40-41-42(90-33-10-58(4,84)43(59)21(3)89-33)57(83)87-11-22-7-6-8-25-34(22)24(12-86-41)38(61-25)56(82)88-13-26(62-45(76)28-16-95-55(40)67-28)52-63-27(14-92-52)37-23(51-64-29(15-91-51)46(77)69-35)9-32(74)39(68-37)54-66-31(18-94-54)48(79)72-50(81)44(60)75/h6-9,14-19,21,26,33,35,40-43,61,73-74,84H,10-13,59H2,1-5H3,(H2,60,75)(H,62,76)(H,69,77)(H,70,80)(H,71,78)(H,72,79,81)/b36-20+/t19-,21+,26+,33+,35+,40+,41+,42+,43-,58+/m1/s1
> <INCHI_KEY>
JLVQHFRHPZEAPL-HVLKWGBISA-N
> <FORMULA>
C58H54N14O18S5
> <MOLECULAR_WEIGHT>
1395.45
> <EXACT_MASS>
1394.234406825
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
137.23966754535618
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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-thiazol-4-yl}formamido)-2-oxoacetamide
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
-0.7309872615189174
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.654113537953201
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.464979321578372
> <JCHEM_PKA_STRONGEST_BASIC>
9.296118061778712
> <JCHEM_POLAR_SURFACE_AREA>
475.02
> <JCHEM_REFRACTIVITY>
352.2654
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.79e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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-thiazol-4-yl}formamido)-2-oxoacetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004604 (Nocathiacin II)
RDKit 3D
149160 0 0 0 0 0 0 0 0999 V2000
-2.4025 7.6481 3.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 6.2405 2.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 5.3970 3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 5.4903 4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 4.5369 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 3.7012 2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 3.2915 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 2.1191 1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 4.1310 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0781 3.2988 -0.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9150 2.6452 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 4.1465 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3412 5.1085 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 5.4929 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.7521 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 4.8145 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 5.4256 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3108 4.2565 0.6604 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 3.0192 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 3.6145 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7425 1.7234 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7781 1.9014 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4923 0.8362 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 1.0091 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2023 -0.4269 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0372 -1.5698 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9776 -2.8308 -1.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -3.6973 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8294 -5.1117 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5595 -5.9516 -2.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0641 -5.5775 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 -6.9181 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 -7.7217 -0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3839 -7.3968 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5177 -8.7397 1.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -6.6226 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6736 -3.2662 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2830 -1.6063 -3.1945 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2530 -0.5976 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4878 0.4640 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -0.1312 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -0.6330 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.3177 2.5052 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -0.9585 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -0.3489 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -1.3317 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5519 -0.5854 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 -1.3189 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -2.5538 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -2.9621 -2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -3.5847 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -4.9087 -2.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 -5.5229 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0442 -0.6943 -1.4838 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9666 -0.7122 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7340 0.4256 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.9357 -0.6669 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4841 -2.0908 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2906 -0.6050 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7981 0.1060 1.5255 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5217 1.3506 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3333 0.3681 1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2181 1.0963 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6713 1.0371 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 -1.7262 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 -1.4824 -3.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -2.9059 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1767 0.5712 -0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5787 2.5377 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3128 5.5261 0.3808 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 4.5359 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 3.6246 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.6206 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 0.0517 1.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 0.0879 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 0.8236 3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 1.3365 2.3144 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 -0.6062 2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -0.3590 3.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -1.4773 1.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 7.8788 4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 8.1308 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 7.9610 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 6.5514 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 5.2250 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 4.8006 5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 3.3518 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 4.6250 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 2.4841 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 2.2931 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 3.3067 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 1.7666 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 4.9930 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 5.5670 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 6.4243 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0725 2.8716 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7075 1.9492 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4385 -4.9166 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6818 -9.3629 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4096 -9.1661 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4304 -3.8502 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7095 -0.6058 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4007 0.0962 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1734 -5.4860 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7402 1.0564 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4828 1.0008 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -2.5268 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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3 5 2 0
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25 26 1 0
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28 29 1 0
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29 31 1 0
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49 51 1 0
51 52 1 0
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56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 6
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
63 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
62 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 2 0
84 85 1 0
85 86 1 0
86 87 2 0
79 88 1 0
88 89 2 0
89 90 1 0
90 91 2 0
91 92 1 0
90 93 1 0
93 94 2 0
93 95 1 0
86 5 1 0
92 88 1 0
20 16 1 0
40 21 1 0
45 41 1 0
95 46 1 0
38 26 1 0
59 51 2 0
74 65 1 0
87 83 1 0
58 53 1 0
78 57 1 0
1 96 1 0
1 97 1 0
1 98 1 0
4 99 1 0
4100 1 0
4101 1 0
6102 1 0
9103 1 6
10104 1 1
11105 1 0
11106 1 0
11107 1 0
12108 1 0
13109 1 0
17110 1 0
22111 1 0
24112 1 0
31113 1 0
35114 1 0
35115 1 0
37116 1 0
42117 1 0
46118 1 6
47119 1 0
47120 1 0
52121 1 0
54122 1 0
55123 1 0
56124 1 0
60125 1 0
60126 1 0
62127 1 1
63128 1 6
65129 1 6
66130 1 0
66131 1 0
68132 1 0
68133 1 0
68134 1 0
69135 1 0
70136 1 1
71137 1 0
71138 1 0
72139 1 1
73140 1 0
73141 1 0
73142 1 0
78143 1 0
78144 1 0
79145 1 1
80146 1 0
84147 1 0
91148 1 0
95149 1 0
M END
PDB for NP0004604 (Nocathiacin II)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 -2.402 7.648 3.036 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.561 6.240 2.951 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.430 5.397 3.062 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.581 5.490 4.296 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.119 4.537 2.100 0.00 0.00 C+0 HETATM 6 N UNK 0 0.008 3.701 2.221 0.00 0.00 N+0 HETATM 7 C UNK 0 0.916 3.292 1.218 0.00 0.00 C+0 HETATM 8 O UNK 0 1.341 2.119 1.269 0.00 0.00 O+0 HETATM 9 C UNK 0 1.427 4.131 0.091 0.00 0.00 C+0 HETATM 10 C UNK 0 2.078 3.299 -0.952 0.00 0.00 C+0 HETATM 11 C UNK 0 0.915 2.645 -1.744 0.00 0.00 C+0 HETATM 12 O UNK 0 2.642 4.146 -1.936 0.00 0.00 O+0 HETATM 13 N UNK 0 2.341 5.109 0.707 0.00 0.00 N+0 HETATM 14 C UNK 0 3.612 5.493 0.431 0.00 0.00 C+0 HETATM 15 O UNK 0 3.718 6.752 0.065 0.00 0.00 O+0 HETATM 16 C UNK 0 4.947 4.814 0.443 0.00 0.00 C+0 HETATM 17 C UNK 0 6.139 5.426 0.937 0.00 0.00 C+0 HETATM 18 S UNK 0 7.311 4.256 0.660 0.00 0.00 S+0 HETATM 19 C UNK 0 6.257 3.019 -0.074 0.00 0.00 C+0 HETATM 20 N UNK 0 5.126 3.615 -0.035 0.00 0.00 N+0 HETATM 21 C UNK 0 6.742 1.723 -0.575 0.00 0.00 C+0 HETATM 22 C UNK 0 7.778 1.901 -1.535 0.00 0.00 C+0 HETATM 23 C UNK 0 8.492 0.836 -2.032 0.00 0.00 C+0 HETATM 24 O UNK 0 9.501 1.009 -2.967 0.00 0.00 O+0 HETATM 25 C UNK 0 8.202 -0.427 -1.591 0.00 0.00 C+0 HETATM 26 C UNK 0 9.037 -1.570 -2.030 0.00 0.00 C+0 HETATM 27 N UNK 0 8.978 -2.831 -1.619 0.00 0.00 N+0 HETATM 28 C UNK 0 9.790 -3.697 -2.140 0.00 0.00 C+0 HETATM 29 C UNK 0 9.829 -5.112 -1.686 0.00 0.00 C+0 HETATM 30 O UNK 0 10.559 -5.952 -2.270 0.00 0.00 O+0 HETATM 31 N UNK 0 9.064 -5.577 -0.594 0.00 0.00 N+0 HETATM 32 C UNK 0 9.144 -6.918 -0.141 0.00 0.00 C+0 HETATM 33 O UNK 0 9.901 -7.722 -0.751 0.00 0.00 O+0 HETATM 34 C UNK 0 8.384 -7.397 1.006 0.00 0.00 C+0 HETATM 35 N UNK 0 8.518 -8.740 1.444 0.00 0.00 N+0 HETATM 36 O UNK 0 7.613 -6.623 1.605 0.00 0.00 O+0 HETATM 37 C UNK 0 10.674 -3.266 -3.097 0.00 0.00 C+0 HETATM 38 S UNK 0 10.283 -1.606 -3.195 0.00 0.00 S+0 HETATM 39 N UNK 0 7.253 -0.598 -0.714 0.00 0.00 N+0 HETATM 40 C UNK 0 6.488 0.464 -0.178 0.00 0.00 C+0 HETATM 41 C UNK 0 5.464 -0.131 0.733 0.00 0.00 C+0 HETATM 42 C UNK 0 5.753 -0.633 2.020 0.00 0.00 C+0 HETATM 43 S UNK 0 4.274 -1.318 2.505 0.00 0.00 S+0 HETATM 44 C UNK 0 3.352 -0.959 1.092 0.00 0.00 C+0 HETATM 45 N UNK 0 4.208 -0.349 0.360 0.00 0.00 N+0 HETATM 46 C UNK 0 1.923 -1.332 0.697 0.00 0.00 C+0 HETATM 47 C UNK 0 1.552 -0.585 -0.502 0.00 0.00 C+0 HETATM 48 O UNK 0 1.173 -1.319 -1.633 0.00 0.00 O+0 HETATM 49 C UNK 0 1.184 -2.554 -2.092 0.00 0.00 C+0 HETATM 50 O UNK 0 2.239 -2.962 -2.740 0.00 0.00 O+0 HETATM 51 C UNK 0 0.150 -3.585 -1.987 0.00 0.00 C+0 HETATM 52 N UNK 0 0.278 -4.909 -2.036 0.00 0.00 N+0 HETATM 53 C UNK 0 -0.896 -5.523 -1.929 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.314 -6.826 -1.925 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.636 -7.170 -1.798 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.548 -6.155 -1.673 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.185 -4.795 -1.670 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.861 -4.491 -1.798 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.219 -3.312 -1.832 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.648 -1.897 -1.748 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.845 -1.535 -1.594 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.635 -0.813 -0.865 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.044 -0.694 -1.484 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.967 -0.712 -0.497 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.734 0.426 -0.367 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.153 0.098 -0.808 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.936 -0.667 0.242 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.484 -2.091 0.316 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.291 -0.605 -0.163 0.00 0.00 O+0 HETATM 70 C UNK 0 -8.798 0.106 1.526 0.00 0.00 C+0 HETATM 71 N UNK 0 -9.522 1.351 1.347 0.00 0.00 N+0 HETATM 72 C UNK 0 -7.333 0.368 1.831 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.218 1.096 3.182 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.671 1.037 0.839 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.165 -1.726 -2.546 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.952 -1.482 -3.479 0.00 0.00 O+0 HETATM 77 O UNK 0 -4.457 -2.906 -2.540 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.278 -3.814 -1.522 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.177 0.571 -0.561 0.00 0.00 C+0 HETATM 80 N UNK 0 -2.402 1.165 -1.591 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.579 2.538 -2.010 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.565 2.844 -3.243 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.783 3.641 -1.022 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.707 4.693 -1.055 0.00 0.00 C+0 HETATM 85 S UNK 0 -3.313 5.526 0.381 0.00 0.00 S+0 HETATM 86 C UNK 0 -2.035 4.536 0.939 0.00 0.00 C+0 HETATM 87 N UNK 0 -1.982 3.625 -0.002 0.00 0.00 N+0 HETATM 88 C UNK 0 -2.577 0.621 0.814 0.00 0.00 C+0 HETATM 89 N UNK 0 -1.476 0.052 1.122 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.945 0.088 2.320 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.710 0.824 3.255 0.00 0.00 C+0 HETATM 92 S UNK 0 -3.026 1.337 2.314 0.00 0.00 S+0 HETATM 93 C UNK 0 0.345 -0.606 2.629 0.00 0.00 C+0 HETATM 94 O UNK 0 0.832 -0.359 3.824 0.00 0.00 O+0 HETATM 95 N UNK 0 1.083 -1.477 1.810 0.00 0.00 N+0 HETATM 96 H UNK 0 -1.963 7.879 4.032 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.387 8.131 2.944 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.689 7.961 2.233 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.526 6.551 4.608 0.00 0.00 H+0 HETATM 100 H UNK 0 0.456 5.225 3.948 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.911 4.801 5.079 0.00 0.00 H+0 HETATM 102 H UNK 0 0.148 3.352 3.238 0.00 0.00 H+0 HETATM 103 H UNK 0 0.546 4.625 -0.350 0.00 0.00 H+0 HETATM 104 H UNK 0 2.708 2.484 -0.632 0.00 0.00 H+0 HETATM 105 H UNK 0 0.139 2.293 -1.078 0.00 0.00 H+0 HETATM 106 H UNK 0 0.566 3.307 -2.553 0.00 0.00 H+0 HETATM 107 H UNK 0 1.367 1.767 -2.252 0.00 0.00 H+0 HETATM 108 H UNK 0 2.158 4.993 -1.882 0.00 0.00 H+0 HETATM 109 H UNK 0 1.778 5.567 1.517 0.00 0.00 H+0 HETATM 110 H UNK 0 6.237 6.424 1.384 0.00 0.00 H+0 HETATM 111 H UNK 0 8.072 2.872 -1.914 0.00 0.00 H+0 HETATM 112 H UNK 0 9.707 1.949 -3.272 0.00 0.00 H+0 HETATM 113 H UNK 0 8.438 -4.917 -0.099 0.00 0.00 H+0 HETATM 114 H UNK 0 7.682 -9.363 1.427 0.00 0.00 H+0 HETATM 115 H UNK 0 9.410 -9.166 1.796 0.00 0.00 H+0 HETATM 116 H UNK 0 11.430 -3.850 -3.647 0.00 0.00 H+0 HETATM 117 H UNK 0 6.710 -0.606 2.547 0.00 0.00 H+0 HETATM 118 H UNK 0 2.075 -2.419 0.290 0.00 0.00 H+0 HETATM 119 H UNK 0 2.401 0.096 -0.855 0.00 0.00 H+0 HETATM 120 H UNK 0 0.719 0.144 -0.370 0.00 0.00 H+0 HETATM 121 H UNK 0 1.173 -5.486 -2.149 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.541 -7.603 -2.027 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.921 -8.223 -1.799 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.602 -6.406 -1.570 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.997 -1.479 -0.900 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.074 -1.442 -2.647 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.825 -1.280 0.152 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.094 0.290 -1.973 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.383 1.151 -1.151 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.740 1.056 -0.956 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.150 -0.398 -1.793 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.082 -2.368 -0.700 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.356 -2.724 0.564 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.648 -2.224 1.027 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.780 -1.308 0.323 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.271 -0.478 2.332 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.549 1.184 1.418 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.270 2.054 2.081 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.851 -0.615 1.987 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.979 0.596 3.838 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.382 2.170 3.099 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.225 0.839 3.595 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.258 -4.426 -1.530 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.335 -3.415 -0.470 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.181 1.168 -0.463 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.666 0.659 -2.125 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.454 4.857 -1.849 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.483 1.001 4.320 0.00 0.00 H+0 HETATM 149 H UNK 0 0.991 -2.527 2.158 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 99 100 101 CONECT 5 3 6 86 CONECT 6 5 7 102 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 103 CONECT 10 9 11 12 104 CONECT 11 10 105 106 107 CONECT 12 10 108 CONECT 13 9 14 109 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 20 CONECT 17 16 18 110 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 16 CONECT 21 19 22 40 CONECT 22 21 23 111 CONECT 23 22 24 25 CONECT 24 23 112 CONECT 25 23 26 39 CONECT 26 25 27 38 CONECT 27 26 28 CONECT 28 27 29 37 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 113 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 114 115 CONECT 36 34 CONECT 37 28 38 116 CONECT 38 37 26 CONECT 39 25 40 CONECT 40 39 41 21 CONECT 41 40 42 45 CONECT 42 41 43 117 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 41 CONECT 46 44 47 95 118 CONECT 47 46 48 119 120 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 59 CONECT 52 51 53 121 CONECT 53 52 54 58 CONECT 54 53 55 122 CONECT 55 54 56 123 CONECT 56 55 57 124 CONECT 57 56 58 78 CONECT 58 57 59 53 CONECT 59 58 60 51 CONECT 60 59 61 125 126 CONECT 61 60 62 CONECT 62 61 63 79 127 CONECT 63 62 64 75 128 CONECT 64 63 65 CONECT 65 64 66 74 129 CONECT 66 65 67 130 131 CONECT 67 66 68 69 70 CONECT 68 67 132 133 134 CONECT 69 67 135 CONECT 70 67 71 72 136 CONECT 71 70 137 138 CONECT 72 70 73 74 139 CONECT 73 72 140 141 142 CONECT 74 72 65 CONECT 75 63 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 57 143 144 CONECT 79 62 80 88 145 CONECT 80 79 81 146 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 CONECT 84 83 85 147 CONECT 85 84 86 CONECT 86 85 87 5 CONECT 87 86 83 CONECT 88 79 89 92 CONECT 89 88 90 CONECT 90 89 91 93 CONECT 91 90 92 148 CONECT 92 91 88 CONECT 93 90 94 95 CONECT 94 93 CONECT 95 93 46 149 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 4 CONECT 100 4 CONECT 101 4 CONECT 102 6 CONECT 103 9 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 13 CONECT 110 17 CONECT 111 22 CONECT 112 24 CONECT 113 31 CONECT 114 35 CONECT 115 35 CONECT 116 37 CONECT 117 42 CONECT 118 46 CONECT 119 47 CONECT 120 47 CONECT 121 52 CONECT 122 54 CONECT 123 55 CONECT 124 56 CONECT 125 60 CONECT 126 60 CONECT 127 62 CONECT 128 63 CONECT 129 65 CONECT 130 66 CONECT 131 66 CONECT 132 68 CONECT 133 68 CONECT 134 68 CONECT 135 69 CONECT 136 70 CONECT 137 71 CONECT 138 71 CONECT 139 72 CONECT 140 73 CONECT 141 73 CONECT 142 73 CONECT 143 78 CONECT 144 78 CONECT 145 79 CONECT 146 80 CONECT 147 84 CONECT 148 91 CONECT 149 95 MASTER 0 0 0 0 0 0 0 0 149 0 320 0 END SMILES for NP0004604 (Nocathiacin II)[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([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])C(=O)C(=O)N([H])[H] INCHI for NP0004604 (Nocathiacin II)InChI=1S/C58H54N14O18S5/c1-19(73)35-49(80)70-36(20(2)85-5)53-65-30(17-93-53)47(78)71-40-41-42(90-33-10-58(4,84)43(59)21(3)89-33)57(83)87-11-22-7-6-8-25-34(22)24(12-86-41)38(61-25)56(82)88-13-26(62-45(76)28-16-95-55(40)67-28)52-63-27(14-92-52)37-23(51-64-29(15-91-51)46(77)69-35)9-32(74)39(68-37)54-66-31(18-94-54)48(79)72-50(81)44(60)75/h6-9,14-19,21,26,33,35,40-43,61,73-74,84H,10-13,59H2,1-5H3,(H2,60,75)(H,62,76)(H,69,77)(H,70,80)(H,71,78)(H,72,79,81)/b36-20+/t19-,21+,26+,33+,35+,40+,41+,42+,43-,58+/m1/s1 3D Structure for NP0004604 (Nocathiacin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H54N14O18S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1395.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1394.23441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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-thiazol-4-yl}formamido)-2-oxoacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-amino-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-thiazol-4-yl}formamido)-2-oxoacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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@](C)(O)[C@H](N)[C@H](C)O1)C(=O)OCC1=C4C(N3)=CC=C1)C1=NC(=CS1)C(=O)NC(=O)C(N)=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H54N14O18S5/c1-19(73)35-49(80)70-36(20(2)85-5)53-65-30(17-93-53)47(78)71-40-41-42(90-33-10-58(4,84)43(59)21(3)89-33)57(83)87-11-22-7-6-8-25-34(22)24(12-86-41)38(61-25)56(82)88-13-26(62-45(76)28-16-95-55(40)67-28)52-63-27(14-92-52)37-23(51-64-29(15-91-51)46(77)69-35)9-32(74)39(68-37)54-66-31(18-94-54)48(79)72-50(81)44(60)75/h6-9,14-19,21,26,33,35,40-43,61,73-74,84H,10-13,59H2,1-5H3,(H2,60,75)(H,62,76)(H,69,77)(H,70,80)(H,71,78)(H,72,79,81)/b36-20+/t19-,21+,26+,33+,35+,40+,41+,42+,43-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JLVQHFRHPZEAPL-HVLKWGBISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Aminoglycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA010180 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
