Showing NP-Card for Thiomuracin I (NP0008424)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:01:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008424 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiomuracin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiomuracin I is found in Nonomuraea sp. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-{[hydroxy({2-[(6S,7S,9S,12S,19S,26S)-9,14,21,28-tetrahydroxy-19-[(R)-hydroxy(phenyl)methyl]-26-[(C-hydroxycarbonimidoyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11-oxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1²,⁵.1¹⁵,¹⁸.1²²,²⁵.1²⁹,³².0⁶,¹⁰.0³³,³⁸]Hexatetraconta-1(42),2,5(46),13,15,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-hexadecaen-36-yl]-1,3-thiazol-4-yl})methylidene]amino}prop-2-en-1-ylidene)amino]prop-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008424 (Thiomuracin I)
Mrv1652307012119553D
141151 0 0 0 0 999 V2000
16.5032 -1.6408 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3100 -1.1469 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3863 -1.1362 1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6337 -1.6451 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8212 -2.1730 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7929 -1.6963 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -2.2925 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 -1.3148 -1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4631 -0.7151 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5066 -0.3506 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1540 -0.4719 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0405 -0.6664 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3653 -0.2877 -3.0910 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 0.0816 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.4959 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 0.7293 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 1.1230 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.2804 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.0342 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.6424 -1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.0927 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 1.9040 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 1.4328 -4.1279 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.2693 -3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.2969 -2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -0.6370 -3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -1.0783 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.0723 -3.6376 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.8775 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -1.0762 -1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -2.4372 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1343 -3.1788 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0455 -2.6263 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -4.5918 0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4330 -4.7797 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 -5.0910 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -3.4732 -1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -3.1386 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -3.7611 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -2.0697 -1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4908 -2.7685 -1.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4069 -3.7927 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 -3.3918 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -4.2926 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 -5.6219 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -6.5142 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -6.0712 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -5.1376 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.1700 -2.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.4179 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 -0.3431 -4.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 0.3094 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5577 0.6671 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9034 1.4494 -0.6453 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 1.2828 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 0.6435 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 1.6827 1.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4814 3.1376 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1536 3.4746 2.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7540 3.8524 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 3.8483 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9796 4.5176 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0667 5.1760 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0414 5.1881 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 4.5175 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7070 0.7945 1.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 1.0420 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.2837 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 2.1377 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 2.4425 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.3677 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.9670 2.6207 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 2.9103 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 2.8624 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.8214 -0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7852 2.7515 -1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2392 3.1318 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 2.2031 -3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 4.2254 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 4.4607 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 4.3412 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 5.3822 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 3.1890 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 2.5295 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.3912 2.4983 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.7921 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.7488 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -0.0997 -0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8395 -0.5418 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 -0.0728 3.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7060 -0.5246 4.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1148 -1.5753 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0184 -2.0980 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4762 -0.7069 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4372 -2.6231 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8751 -2.3653 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2080 -1.5544 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7715 -0.9729 -3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 0.6074 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 1.2924 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 2.6301 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -0.8691 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -1.6858 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -3.2372 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -3.4772 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -1.9831 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -2.1700 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -5.3572 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -4.7632 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -5.5697 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -5.7007 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 -1.5589 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 -2.0647 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7130 -3.3209 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 -2.3560 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 -3.9667 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 -7.4997 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -7.1040 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -5.4672 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -1.0754 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2104 0.4869 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5068 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 3.4562 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 4.4072 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 3.3180 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8008 4.5193 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9942 5.7058 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1203 5.7061 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 4.5344 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -0.1965 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 3.9156 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.2252 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 2.5094 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 4.6090 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.8298 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 2.4881 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 1.3209 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 2.3459 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 5.1643 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 2.6881 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 0.3340 4.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
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
24 25 2 0 0 0 0
24 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 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
40 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
57 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
75 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
14 88 2 0 0 0 0
2 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
88 11 1 0 0 0 0
20 15 1 0 0 0 0
25 21 1 0 0 0 0
30 26 1 0 0 0 0
37 31 1 0 0 0 0
48 42 1 0 0 0 0
56 52 1 0 0 0 0
65 60 1 0 0 0 0
73 69 2 0 0 0 0
87 83 1 0 0 0 0
86 18 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
12 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 0 0 0 0
22101 1 0 0 0 0
27102 1 0 0 0 0
31103 1 1 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 1 0 0 0
36111 1 0 0 0 0
40112 1 1 0 0 0
41113 1 0 0 0 0
41114 1 0 0 0 0
43115 1 0 0 0 0
44116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 0 0 0 0
53121 1 0 0 0 0
57122 1 1 0 0 0
58123 1 6 0 0 0
59124 1 0 0 0 0
61125 1 0 0 0 0
62126 1 0 0 0 0
63127 1 0 0 0 0
64128 1 0 0 0 0
65129 1 0 0 0 0
66130 1 0 0 0 0
74131 1 0 0 0 0
74132 1 0 0 0 0
74133 1 0 0 0 0
75134 1 6 0 0 0
76135 1 0 0 0 0
76136 1 0 0 0 0
78137 1 0 0 0 0
78138 1 0 0 0 0
80139 1 0 0 0 0
84140 1 0 0 0 0
91141 1 0 0 0 0
M END
3D MOL for NP0008424 (Thiomuracin I)
RDKit 3D
141151 0 0 0 0 0 0 0 0999 V2000
16.5032 -1.6408 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3100 -1.1469 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3863 -1.1362 1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6337 -1.6451 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8212 -2.1730 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7929 -1.6963 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -2.2925 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 -1.3148 -1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4631 -0.7151 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5066 -0.3506 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1540 -0.4719 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0405 -0.6664 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3653 -0.2877 -3.0910 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 0.0816 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.4959 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 0.7293 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 1.1230 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.2804 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.0342 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.6424 -1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.0927 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 1.9040 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 1.4328 -4.1279 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.2693 -3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.2969 -2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -0.6370 -3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -1.0783 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.0723 -3.6376 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.8775 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -1.0762 -1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -2.4372 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1343 -3.1788 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0455 -2.6263 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -4.5918 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -4.7797 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 -5.0910 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -3.4732 -1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -3.1386 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -3.7611 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -2.0697 -1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4908 -2.7685 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 -3.7927 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 -3.3918 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -4.2926 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 -5.6219 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -6.5142 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -6.0712 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -5.1376 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.1700 -2.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.4179 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 -0.3431 -4.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 0.3094 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5577 0.6671 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9034 1.4494 -0.6453 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 1.2828 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 0.6435 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 1.6827 1.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4814 3.1376 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1536 3.4746 2.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7540 3.8524 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 3.8483 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9796 4.5176 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0667 5.1760 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0414 5.1881 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 4.5175 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7070 0.7945 1.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 1.0420 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.2837 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 2.1377 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 2.4425 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.3677 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.9670 2.6207 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 2.9103 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 2.8624 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.8214 -0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7852 2.7515 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 3.1318 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 2.2031 -3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 4.2254 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 4.4607 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 4.3412 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 5.3822 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 3.1890 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 2.5295 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.3912 2.4983 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.7921 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.7488 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -0.0997 -0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8395 -0.5418 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 -0.0728 3.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7060 -0.5246 4.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1148 -1.5753 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0184 -2.0980 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4762 -0.7069 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4372 -2.6231 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8751 -2.3653 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2080 -1.5544 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7715 -0.9729 -3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 0.6074 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 1.2924 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 2.6301 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -0.8691 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -1.6858 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -3.2372 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -3.4772 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -1.9831 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -2.1700 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -5.3572 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -4.7632 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -5.5697 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -5.7007 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 -1.5589 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 -2.0647 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7130 -3.3209 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 -2.3560 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 -3.9667 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 -7.4997 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -7.1040 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -5.4672 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -1.0754 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2104 0.4869 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5068 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 3.4562 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 4.4072 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 3.3180 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8008 4.5193 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9942 5.7058 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1203 5.7061 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 4.5344 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -0.1965 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 3.9156 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.2252 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 2.5094 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 4.6090 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.8298 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 2.4881 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 1.3209 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 2.3459 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 5.1643 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 2.6881 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 0.3340 4.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 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
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
40 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
57 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
75 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
14 88 2 0
2 89 1 0
89 90 2 0
89 91 1 0
88 11 1 0
20 15 1 0
25 21 1 0
30 26 1 0
37 31 1 0
48 42 1 0
56 52 1 0
65 60 1 0
73 69 2 0
87 83 1 0
86 18 1 0
1 92 1 0
1 93 1 0
3 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
12 98 1 0
16 99 1 0
17100 1 0
22101 1 0
27102 1 0
31103 1 1
32104 1 6
33105 1 0
33106 1 0
33107 1 0
34108 1 0
34109 1 0
35110 1 1
36111 1 0
40112 1 1
41113 1 0
41114 1 0
43115 1 0
44116 1 0
46117 1 0
47118 1 0
48119 1 0
49120 1 0
53121 1 0
57122 1 1
58123 1 6
59124 1 0
61125 1 0
62126 1 0
63127 1 0
64128 1 0
65129 1 0
66130 1 0
74131 1 0
74132 1 0
74133 1 0
75134 1 6
76135 1 0
76136 1 0
78137 1 0
78138 1 0
80139 1 0
84140 1 0
91141 1 0
M END
3D SDF for NP0008424 (Thiomuracin I)
Mrv1652307012119553D
141151 0 0 0 0 999 V2000
16.5032 -1.6408 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3100 -1.1469 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3863 -1.1362 1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6337 -1.6451 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8212 -2.1730 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7929 -1.6963 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -2.2925 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 -1.3148 -1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4631 -0.7151 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5066 -0.3506 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1540 -0.4719 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0405 -0.6664 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3653 -0.2877 -3.0910 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 0.0816 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.4959 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 0.7293 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 1.1230 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.2804 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.0342 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.6424 -1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.0927 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 1.9040 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 1.4328 -4.1279 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.2693 -3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.2969 -2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -0.6370 -3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -1.0783 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.0723 -3.6376 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.8775 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -1.0762 -1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -2.4372 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1343 -3.1788 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0455 -2.6263 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -4.5918 0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4330 -4.7797 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 -5.0910 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -3.4732 -1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -3.1386 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -3.7611 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -2.0697 -1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4908 -2.7685 -1.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4069 -3.7927 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 -3.3918 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -4.2926 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 -5.6219 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -6.5142 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -6.0712 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -5.1376 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.1700 -2.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.4179 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 -0.3431 -4.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 0.3094 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5577 0.6671 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9034 1.4494 -0.6453 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 1.2828 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 0.6435 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 1.6827 1.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4814 3.1376 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1536 3.4746 2.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7540 3.8524 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 3.8483 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9796 4.5176 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0667 5.1760 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0414 5.1881 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 4.5175 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7070 0.7945 1.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 1.0420 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.2837 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 2.1377 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 2.4425 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.3677 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.9670 2.6207 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 2.9103 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 2.8624 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.8214 -0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7852 2.7515 -1.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2392 3.1318 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 2.2031 -3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 4.2254 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 4.4607 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 4.3412 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 5.3822 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 3.1890 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 2.5295 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.3912 2.4983 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.7921 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.7488 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -0.0997 -0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8395 -0.5418 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 -0.0728 3.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7060 -0.5246 4.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1148 -1.5753 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0184 -2.0980 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4762 -0.7069 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4372 -2.6231 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8751 -2.3653 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2080 -1.5544 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7715 -0.9729 -3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 0.6074 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 1.2924 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 2.6301 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -0.8691 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -1.6858 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -3.2372 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -3.4772 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -1.9831 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -2.1700 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -5.3572 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -4.7632 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -5.5697 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -5.7007 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 -1.5589 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 -2.0647 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7130 -3.3209 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 -2.3560 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 -3.9667 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 -7.4997 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -7.1040 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -5.4672 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -1.0754 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2104 0.4869 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5068 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 3.4562 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 4.4072 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 3.3180 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8008 4.5193 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9942 5.7058 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1203 5.7061 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 4.5344 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -0.1965 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 3.9156 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.2252 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 2.5094 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 4.6090 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.8298 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 2.4881 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 1.3209 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 2.3459 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 5.1643 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 2.6881 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 0.3340 4.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
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
24 25 2 0 0 0 0
24 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 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
40 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
57 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
75 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
14 88 2 0 0 0 0
2 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
88 11 1 0 0 0 0
20 15 1 0 0 0 0
25 21 1 0 0 0 0
30 26 1 0 0 0 0
37 31 1 0 0 0 0
48 42 1 0 0 0 0
56 52 1 0 0 0 0
65 60 1 0 0 0 0
73 69 2 0 0 0 0
87 83 1 0 0 0 0
86 18 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
12 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 0 0 0 0
22101 1 0 0 0 0
27102 1 0 0 0 0
31103 1 1 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 1 0 0 0
36111 1 0 0 0 0
40112 1 1 0 0 0
41113 1 0 0 0 0
41114 1 0 0 0 0
43115 1 0 0 0 0
44116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 0 0 0 0
53121 1 0 0 0 0
57122 1 1 0 0 0
58123 1 6 0 0 0
59124 1 0 0 0 0
61125 1 0 0 0 0
62126 1 0 0 0 0
63127 1 0 0 0 0
64128 1 0 0 0 0
65129 1 0 0 0 0
66130 1 0 0 0 0
74131 1 0 0 0 0
74132 1 0 0 0 0
74133 1 0 0 0 0
75134 1 6 0 0 0
76135 1 0 0 0 0
76136 1 0 0 0 0
78137 1 0 0 0 0
78138 1 0 0 0 0
80139 1 0 0 0 0
84140 1 0 0 0 0
91141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008424
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C(S3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N3[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H50N14O12S6/c1-24-16-41(76)73-45(24)57-70-39(23-90-57)54-66-35(19-87-54)43-31(14-15-32(63-43)53-68-36(21-88-53)48(79)61-25(2)47(78)62-26(3)59(84)85)52-67-37(20-86-52)49(80)64-33(18-40(60)75)55-72-42(27(4)91-55)51(82)71-44(46(77)29-8-6-5-7-9-29)56-69-38(22-89-56)50(81)65-34(58(73)83)17-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,41,44-46,74,76-77H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,78)(H,64,80)(H,65,81)(H,71,82)(H,84,85)/t24-,33-,34-,41-,44-,45-,46+/m0/s1
> <INCHI_KEY>
GHYHGSDPVCUKPA-DJDYGEKWSA-N
> <FORMULA>
C59H50N14O12S6
> <MOLECULAR_WEIGHT>
1339.5
> <EXACT_MASS>
1338.20569015
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
134.8876659597628
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(6S,7S,9S,12S,19S,26S)-26-(carbamoylmethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33,35,37,39-tridecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
4.28
> <JCHEM_LOGP>
5.157159979999999
> <ALOGPS_LOGS>
-5.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.482405656065133
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2876859187439282
> <JCHEM_PKA_STRONGEST_BASIC>
-3.458905605154734
> <JCHEM_POLAR_SURFACE_AREA>
397.1199999999999
> <JCHEM_REFRACTIVITY>
362.4120000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(6S,7S,9S,12S,19S,26S)-26-(carbamoylmethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33,35,37,39-tridecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008424 (Thiomuracin I)
RDKit 3D
141151 0 0 0 0 0 0 0 0999 V2000
16.5032 -1.6408 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3100 -1.1469 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3863 -1.1362 1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6337 -1.6451 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8212 -2.1730 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7929 -1.6963 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4469 -2.2925 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5220 -1.3148 -1.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4631 -0.7151 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5066 -0.3506 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1540 -0.4719 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0405 -0.6664 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3653 -0.2877 -3.0910 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 0.0816 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.4959 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 0.7293 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 1.1230 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.2804 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.0342 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.6424 -1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.0927 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 1.9040 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 1.4328 -4.1279 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.2693 -3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 0.2969 -2.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -0.6370 -3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -1.0783 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.0723 -3.6376 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.8775 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -1.0762 -1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -2.4372 -0.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1343 -3.1788 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0455 -2.6263 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -4.5918 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -4.7797 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5283 -5.0910 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -3.4732 -1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -3.1386 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -3.7611 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -2.0697 -1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4908 -2.7685 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 -3.7927 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 -3.3918 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -4.2926 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 -5.6219 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -6.5142 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0931 -6.0712 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -5.1376 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.1700 -2.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.4179 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 -0.3431 -4.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 0.3094 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5577 0.6671 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9034 1.4494 -0.6453 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 1.2828 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6856 0.6435 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 1.6827 1.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4814 3.1376 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1536 3.4746 2.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7540 3.8524 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 3.8483 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9796 4.5176 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0667 5.1760 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0414 5.1881 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 4.5175 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7070 0.7945 1.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 1.0420 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.2837 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 2.1377 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 2.4425 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.3677 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.9670 2.6207 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 2.9103 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 2.8624 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.8214 -0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7852 2.7515 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 3.1318 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 2.2031 -3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 4.2254 -2.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 4.4607 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 4.3412 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 5.3822 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 3.1890 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 2.5295 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.3912 2.4983 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.7921 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.7488 0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -0.0997 -0.8454 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8395 -0.5418 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6970 -0.0728 3.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7060 -0.5246 4.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1148 -1.5753 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0184 -2.0980 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4762 -0.7069 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4372 -2.6231 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8751 -2.3653 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2080 -1.5544 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7715 -0.9729 -3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 0.6074 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 1.2924 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 2.6301 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -0.8691 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -1.6858 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -3.2372 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -3.4772 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -1.9831 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -2.1700 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -5.3572 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -4.7632 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -5.5697 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -5.7007 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 -1.5589 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 -2.0647 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7130 -3.3209 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 -2.3560 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 -3.9667 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 -7.4997 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 -7.1040 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -5.4672 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -1.0754 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2104 0.4869 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5068 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 3.4562 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 4.4072 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6823 3.3180 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8008 4.5193 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9942 5.7058 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1203 5.7061 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 4.5344 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -0.1965 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 3.9156 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.2252 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 2.5094 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 4.6090 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.8298 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 2.4881 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 1.3209 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 2.3459 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 5.1643 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 2.6881 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 0.3340 4.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 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
24 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
40 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
57 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
75 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
14 88 2 0
2 89 1 0
89 90 2 0
89 91 1 0
88 11 1 0
20 15 1 0
25 21 1 0
30 26 1 0
37 31 1 0
48 42 1 0
56 52 1 0
65 60 1 0
73 69 2 0
87 83 1 0
86 18 1 0
1 92 1 0
1 93 1 0
3 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
12 98 1 0
16 99 1 0
17100 1 0
22101 1 0
27102 1 0
31103 1 1
32104 1 6
33105 1 0
33106 1 0
33107 1 0
34108 1 0
34109 1 0
35110 1 1
36111 1 0
40112 1 1
41113 1 0
41114 1 0
43115 1 0
44116 1 0
46117 1 0
47118 1 0
48119 1 0
49120 1 0
53121 1 0
57122 1 1
58123 1 6
59124 1 0
61125 1 0
62126 1 0
63127 1 0
64128 1 0
65129 1 0
66130 1 0
74131 1 0
74132 1 0
74133 1 0
75134 1 6
76135 1 0
76136 1 0
78137 1 0
78138 1 0
80139 1 0
84140 1 0
91141 1 0
M END
PDB for NP0008424 (Thiomuracin I)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 16.503 -1.641 2.274 0.00 0.00 C+0 HETATM 2 C UNK 0 15.310 -1.147 2.352 0.00 0.00 C+0 HETATM 3 N UNK 0 14.386 -1.136 1.268 0.00 0.00 N+0 HETATM 4 C UNK 0 14.634 -1.645 -0.003 0.00 0.00 C+0 HETATM 5 O UNK 0 15.821 -2.173 -0.217 0.00 0.00 O+0 HETATM 6 C UNK 0 13.793 -1.696 -1.148 0.00 0.00 C+0 HETATM 7 C UNK 0 14.447 -2.293 -2.241 0.00 0.00 C+0 HETATM 8 N UNK 0 12.522 -1.315 -1.416 0.00 0.00 N+0 HETATM 9 C UNK 0 11.463 -0.715 -0.766 0.00 0.00 C+0 HETATM 10 O UNK 0 11.507 -0.351 0.423 0.00 0.00 O+0 HETATM 11 C UNK 0 10.154 -0.472 -1.503 0.00 0.00 C+0 HETATM 12 C UNK 0 10.040 -0.666 -2.845 0.00 0.00 C+0 HETATM 13 S UNK 0 8.365 -0.288 -3.091 0.00 0.00 S+0 HETATM 14 C UNK 0 7.963 0.082 -1.476 0.00 0.00 C+0 HETATM 15 C UNK 0 6.688 0.496 -0.878 0.00 0.00 C+0 HETATM 16 C UNK 0 6.643 0.729 0.465 0.00 0.00 C+0 HETATM 17 C UNK 0 5.428 1.123 0.992 0.00 0.00 C+0 HETATM 18 C UNK 0 4.274 1.280 0.185 0.00 0.00 C+0 HETATM 19 C UNK 0 4.380 1.034 -1.120 0.00 0.00 C+0 HETATM 20 N UNK 0 5.615 0.642 -1.613 0.00 0.00 N+0 HETATM 21 C UNK 0 3.322 1.093 -2.180 0.00 0.00 C+0 HETATM 22 C UNK 0 3.362 1.904 -3.330 0.00 0.00 C+0 HETATM 23 S UNK 0 1.931 1.433 -4.128 0.00 0.00 S+0 HETATM 24 C UNK 0 1.366 0.269 -3.011 0.00 0.00 C+0 HETATM 25 N UNK 0 2.278 0.297 -2.097 0.00 0.00 N+0 HETATM 26 C UNK 0 0.171 -0.637 -3.022 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.411 -1.078 -4.210 0.00 0.00 C+0 HETATM 28 S UNK 0 -1.671 -2.072 -3.638 0.00 0.00 S+0 HETATM 29 C UNK 0 -1.399 -1.878 -1.948 0.00 0.00 C+0 HETATM 30 N UNK 0 -0.376 -1.076 -1.929 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.085 -2.437 -0.730 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.134 -3.179 0.144 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.046 -2.626 1.562 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.642 -4.592 0.282 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.433 -4.780 -0.988 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.528 -5.091 -2.010 0.00 0.00 O+0 HETATM 37 N UNK 0 -2.996 -3.473 -1.254 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.201 -3.139 -1.916 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.567 -3.761 -2.976 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.154 -2.070 -1.490 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.491 -2.769 -1.220 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.407 -3.793 -0.167 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.613 -3.392 1.144 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.561 -4.293 2.160 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.304 -5.622 1.900 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.258 -6.514 2.955 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.093 -6.071 0.619 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.149 -5.138 -0.405 0.00 0.00 C+0 HETATM 49 N UNK 0 -5.286 -1.170 -2.620 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.408 -0.418 -2.971 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.744 -0.343 -4.186 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.236 0.309 -1.954 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.558 0.667 -2.124 0.00 0.00 C+0 HETATM 54 S UNK 0 -8.903 1.449 -0.645 0.00 0.00 S+0 HETATM 55 C UNK 0 -7.374 1.283 0.098 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.686 0.644 -0.815 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.767 1.683 1.424 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.481 3.138 1.482 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.154 3.475 2.793 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.754 3.852 1.182 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.792 3.848 2.090 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.980 4.518 1.810 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.067 5.176 0.597 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.041 5.188 -0.315 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.871 4.518 -0.018 0.00 0.00 C+0 HETATM 66 N UNK 0 -5.707 0.795 1.795 0.00 0.00 N+0 HETATM 67 C UNK 0 -4.587 1.042 2.617 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.351 0.284 3.638 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.597 2.138 2.428 0.00 0.00 C+0 HETATM 70 N UNK 0 -3.154 2.442 1.233 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.313 3.368 1.021 0.00 0.00 C+0 HETATM 72 S UNK 0 -2.024 3.967 2.621 0.00 0.00 S+0 HETATM 73 C UNK 0 -3.073 2.910 3.463 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.325 2.862 4.931 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.724 3.821 -0.278 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.785 2.752 -1.321 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.239 3.132 -2.638 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.335 2.203 -3.709 0.00 0.00 N+0 HETATM 79 O UNK 0 -0.696 4.225 -2.876 0.00 0.00 O+0 HETATM 80 N UNK 0 -0.456 4.461 -0.095 0.00 0.00 N+0 HETATM 81 C UNK 0 0.473 4.341 0.959 0.00 0.00 C+0 HETATM 82 O UNK 0 0.655 5.382 1.752 0.00 0.00 O+0 HETATM 83 C UNK 0 1.328 3.189 1.352 0.00 0.00 C+0 HETATM 84 C UNK 0 1.208 2.530 2.588 0.00 0.00 C+0 HETATM 85 S UNK 0 2.480 1.391 2.498 0.00 0.00 S+0 HETATM 86 C UNK 0 3.097 1.792 0.936 0.00 0.00 C+0 HETATM 87 N UNK 0 2.301 2.749 0.594 0.00 0.00 N+0 HETATM 88 N UNK 0 9.106 -0.100 -0.845 0.00 0.00 N+0 HETATM 89 C UNK 0 14.839 -0.542 3.630 0.00 0.00 C+0 HETATM 90 O UNK 0 13.697 -0.073 3.695 0.00 0.00 O+0 HETATM 91 O UNK 0 15.706 -0.525 4.712 0.00 0.00 O+0 HETATM 92 H UNK 0 17.115 -1.575 3.217 0.00 0.00 H+0 HETATM 93 H UNK 0 17.018 -2.098 1.489 0.00 0.00 H+0 HETATM 94 H UNK 0 13.476 -0.707 1.485 0.00 0.00 H+0 HETATM 95 H UNK 0 15.437 -2.623 -2.112 0.00 0.00 H+0 HETATM 96 H UNK 0 13.875 -2.365 -3.139 0.00 0.00 H+0 HETATM 97 H UNK 0 12.208 -1.554 -2.486 0.00 0.00 H+0 HETATM 98 H UNK 0 10.771 -0.973 -3.614 0.00 0.00 H+0 HETATM 99 H UNK 0 7.528 0.607 1.082 0.00 0.00 H+0 HETATM 100 H UNK 0 5.410 1.292 2.058 0.00 0.00 H+0 HETATM 101 H UNK 0 4.140 2.630 -3.615 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.159 -0.869 -5.244 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.606 -1.686 -0.146 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.106 -3.237 -0.240 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.900 -3.477 2.292 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.172 -1.983 1.700 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.012 -2.170 1.829 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.833 -5.357 0.264 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.307 -4.763 1.126 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.180 -5.570 -0.922 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.911 -5.701 -2.692 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.793 -1.559 -0.586 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.321 -2.065 -1.082 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.713 -3.321 -2.176 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.815 -2.356 1.359 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.726 -3.967 3.197 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.072 -7.500 2.815 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.888 -7.104 0.368 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.992 -5.467 -1.431 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.434 -1.075 -3.256 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.210 0.487 -3.002 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.620 1.507 2.157 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.679 3.456 0.774 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.383 4.407 3.023 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.682 3.318 3.029 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.801 4.519 2.519 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.994 5.706 0.366 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.120 5.706 -1.260 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.060 4.534 -0.756 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.787 -0.197 1.402 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.307 3.916 5.293 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.599 2.225 5.464 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.365 2.509 5.138 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.477 4.609 -0.624 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.211 1.830 -1.012 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.857 2.488 -1.500 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.894 1.321 -3.609 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.870 2.346 -4.620 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.169 5.164 -0.857 0.00 0.00 H+0 HETATM 140 H UNK 0 0.525 2.688 3.405 0.00 0.00 H+0 HETATM 141 H UNK 0 16.247 0.334 4.845 0.00 0.00 H+0 CONECT 1 2 92 93 CONECT 2 1 3 89 CONECT 3 2 4 94 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 95 96 CONECT 8 6 9 97 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 88 CONECT 12 11 13 98 CONECT 13 12 14 CONECT 14 13 15 88 CONECT 15 14 16 20 CONECT 16 15 17 99 CONECT 17 16 18 100 CONECT 18 17 19 86 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 22 25 CONECT 22 21 23 101 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 21 CONECT 26 24 27 30 CONECT 27 26 28 102 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 26 CONECT 31 29 32 37 103 CONECT 32 31 33 34 104 CONECT 33 32 105 106 107 CONECT 34 32 35 108 109 CONECT 35 34 36 37 110 CONECT 36 35 111 CONECT 37 35 38 31 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 49 112 CONECT 41 40 42 113 114 CONECT 42 41 43 48 CONECT 43 42 44 115 CONECT 44 43 45 116 CONECT 45 44 46 47 CONECT 46 45 117 CONECT 47 45 48 118 CONECT 48 47 42 119 CONECT 49 40 50 120 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 121 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 52 CONECT 57 55 58 66 122 CONECT 58 57 59 60 123 CONECT 59 58 124 CONECT 60 58 61 65 CONECT 61 60 62 125 CONECT 62 61 63 126 CONECT 63 62 64 127 CONECT 64 63 65 128 CONECT 65 64 60 129 CONECT 66 57 67 130 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 73 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 CONECT 73 72 74 69 CONECT 74 73 131 132 133 CONECT 75 71 76 80 134 CONECT 76 75 77 135 136 CONECT 77 76 78 79 CONECT 78 77 137 138 CONECT 79 77 CONECT 80 75 81 139 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 87 CONECT 84 83 85 140 CONECT 85 84 86 CONECT 86 85 87 18 CONECT 87 86 83 CONECT 88 14 11 CONECT 89 2 90 91 CONECT 90 89 CONECT 91 89 141 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 12 CONECT 99 16 CONECT 100 17 CONECT 101 22 CONECT 102 27 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 36 CONECT 112 40 CONECT 113 41 CONECT 114 41 CONECT 115 43 CONECT 116 44 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 53 CONECT 122 57 CONECT 123 58 CONECT 124 59 CONECT 125 61 CONECT 126 62 CONECT 127 63 CONECT 128 64 CONECT 129 65 CONECT 130 66 CONECT 131 74 CONECT 132 74 CONECT 133 74 CONECT 134 75 CONECT 135 76 CONECT 136 76 CONECT 137 78 CONECT 138 78 CONECT 139 80 CONECT 140 84 CONECT 141 91 MASTER 0 0 0 0 0 0 0 0 141 0 302 0 END SMILES for NP0008424 (Thiomuracin I)[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C(S3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N3[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0008424 (Thiomuracin I)InChI=1S/C59H50N14O12S6/c1-24-16-41(76)73-45(24)57-70-39(23-90-57)54-66-35(19-87-54)43-31(14-15-32(63-43)53-68-36(21-88-53)48(79)61-25(2)47(78)62-26(3)59(84)85)52-67-37(20-86-52)49(80)64-33(18-40(60)75)55-72-42(27(4)91-55)51(82)71-44(46(77)29-8-6-5-7-9-29)56-69-38(22-89-56)50(81)65-34(58(73)83)17-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,41,44-46,74,76-77H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,78)(H,64,80)(H,65,81)(H,71,82)(H,84,85)/t24-,33-,34-,41-,44-,45-,46+/m0/s1 3D Structure for NP0008424 (Thiomuracin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H50N14O12S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1339.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1338.20569 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(6S,7S,9S,12S,19S,26S)-26-(carbamoylmethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33,35,37,39-tridecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(6S,7S,9S,12S,19S,26S)-26-(carbamoylmethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1^{2,5}.1^{15,18}.1^{22,25}.1^{29,32}.0^{6,10}.0^{33,38}]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33,35,37,39-tridecaen-36-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1C[C@H](O)N2[C@@H]1C1=NC(=CS1)C1=NC(=CS1)C1=C(C=CC(=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C1=NC(=CS1)C(=O)N[C@@H](CC(N)=O)C1=NC(=C(C)S1)C(=O)N[C@@H]([C@H](O)C1=CC=CC=C1)C1=NC(=CS1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H50N14O12S6/c1-24-16-41(76)73-45(24)57-70-39(23-90-57)54-66-35(19-87-54)43-31(14-15-32(63-43)53-68-36(21-88-53)48(79)61-25(2)47(78)62-26(3)59(84)85)52-67-37(20-86-52)49(80)64-33(18-40(60)75)55-72-42(27(4)91-55)51(82)71-44(46(77)29-8-6-5-7-9-29)56-69-38(22-89-56)50(81)65-34(58(73)83)17-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,41,44-46,74,76-77H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,78)(H,64,80)(H,65,81)(H,71,82)(H,84,85)/t24-,33-,34-,41-,44-,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GHYHGSDPVCUKPA-DJDYGEKWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437336 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 42637268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
