Showing NP-Card for Thiomuracin D (NP0008419)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:00:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008419 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiomuracin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({2-[({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-16,23,30,33-tetrahydroxy-18-[(C-hydroxycarbonimidoyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Thiomuracin D is found in Nonomuraea sp. It was first documented in 2009 (PMID: 19338336). Based on a literature review very few articles have been published on 2-({2-[({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-16,23,30,33-tetrahydroxy-18-[(C-hydroxycarbonimidoyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008419 (Thiomuracin D)
Mrv1652307012119553D
141150 0 0 0 0 999 V2000
17.1089 -1.2911 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7406 -1.0778 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9682 -0.8465 0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5963 -0.6106 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8909 -0.5771 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9567 -0.4036 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6200 -0.4143 3.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5318 -0.0796 2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8912 0.2439 3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6315 0.2879 4.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.5143 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1325 0.8836 4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 0.9707 4.9140 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 0.5330 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.4558 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.6084 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 0.4978 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.2076 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 0.0524 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5533 0.1778 1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 -0.3445 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 -0.5807 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 -0.9986 -2.8073 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 -0.8335 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -0.4922 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 -0.9566 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -0.1796 -3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -0.8063 -3.0730 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -2.0190 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 -1.8551 -1.6465 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 -3.0745 -1.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3259 -4.3953 -1.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1224 -4.4774 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -5.5857 -1.1281 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5070 -6.8932 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -2.9241 -1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 -2.4537 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1283 -1.5450 -1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 -2.9926 0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9938 -3.6241 0.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0666 -4.7051 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 -4.5145 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6248 -5.4966 -2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 -6.7461 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 -7.7329 -3.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -6.9405 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -5.9369 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 -2.0696 1.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.2872 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 -1.4051 3.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3306 -0.3236 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 -0.3946 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 0.9607 0.9064 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 1.5563 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 0.6705 0.9876 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 2.7206 -0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2948 3.6417 -0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0573 4.2464 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3061 3.8921 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9927 4.4737 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 5.4913 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1269 5.9014 2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4669 5.2984 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 2.2687 -1.6103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 3.1891 -2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3268 3.1629 -3.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 4.2263 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 3.8630 -1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 4.7467 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 6.1856 -1.8265 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 5.5652 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 6.2979 -3.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 4.2019 -0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2987 5.1490 -0.7055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0402 6.5377 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 6.9162 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 7.4258 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 2.8452 -0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 1.6139 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 1.1241 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 0.7103 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -0.4066 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 -1.0588 1.9668 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.1154 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 0.8861 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4529 0.3727 2.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3255 -1.1311 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2180 -1.3885 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0180 -0.8979 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3853 -1.2446 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7294 -1.4561 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4712 -0.8168 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0519 -0.2718 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6729 -0.5246 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0464 -0.1147 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8351 1.0710 5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 0.8268 4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 0.5907 3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 -0.5123 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 0.6345 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -2.9148 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -4.4608 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 -3.9952 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 -5.5565 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 -4.0140 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -5.5076 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -5.5900 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -7.1818 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 -6.9394 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 -7.7377 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -3.1940 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -3.8628 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7728 -2.8744 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2009 -4.0307 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9746 -3.5215 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -5.2981 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0170 -8.3422 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -7.9558 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -6.1465 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -2.0055 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 -1.1276 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 3.2234 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 4.3905 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0115 3.0091 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8493 3.1191 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9725 4.1138 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9027 5.9478 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6595 6.7034 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4985 5.6407 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 1.2529 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 5.8485 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 6.2981 -4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 7.3494 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 4.2957 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 5.0886 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 4.8651 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 6.2459 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 7.9432 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 2.8755 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -0.7767 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7135 -0.2814 -2.8338 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
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 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 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
39 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 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 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
56 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 2 0 0 0 0
73 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
14 86 2 0 0 0 0
2 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
86 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
47 41 1 0 0 0 0
55 51 1 0 0 0 0
63 58 1 0 0 0 0
71 67 2 0 0 0 0
85 81 1 0 0 0 0
84 18 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
12 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
22 99 1 0 0 0 0
27100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 6 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
39112 1 1 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
42115 1 0 0 0 0
43116 1 0 0 0 0
45117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 0 0 0 0
52121 1 0 0 0 0
56122 1 1 0 0 0
57123 1 0 0 0 0
57124 1 0 0 0 0
59125 1 0 0 0 0
60126 1 0 0 0 0
61127 1 0 0 0 0
62128 1 0 0 0 0
63129 1 0 0 0 0
64130 1 0 0 0 0
72131 1 0 0 0 0
72132 1 0 0 0 0
72133 1 0 0 0 0
73134 1 1 0 0 0
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76137 1 0 0 0 0
76138 1 0 0 0 0
78139 1 0 0 0 0
82140 1 0 0 0 0
89141 1 0 0 0 0
M END
3D MOL for NP0008419 (Thiomuracin D)
RDKit 3D
141150 0 0 0 0 0 0 0 0999 V2000
17.1089 -1.2911 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7406 -1.0778 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9682 -0.8465 0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5963 -0.6106 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8909 -0.5771 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9567 -0.4036 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6200 -0.4143 3.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5318 -0.0796 2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8912 0.2439 3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6315 0.2879 4.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.5143 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1325 0.8836 4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 0.9707 4.9140 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 0.5330 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.4558 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.6084 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 0.4978 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.2076 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 0.0524 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5533 0.1778 1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 -0.3445 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 -0.5807 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 -0.9986 -2.8073 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 -0.8335 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -0.4922 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 -0.9566 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -0.1796 -3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -0.8063 -3.0730 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -2.0190 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 -1.8551 -1.6465 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 -3.0745 -1.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3259 -4.3953 -1.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1224 -4.4774 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -5.5857 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -6.8932 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -2.9241 -1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 -2.4537 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1283 -1.5450 -1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 -2.9926 0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9938 -3.6241 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -4.7051 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 -4.5145 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6248 -5.4966 -2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 -6.7461 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 -7.7329 -3.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -6.9405 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -5.9369 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 -2.0696 1.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.2872 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 -1.4051 3.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3306 -0.3236 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 -0.3946 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 0.9607 0.9064 S 0 0 0 0 0 0 0 0 0 0 0 0
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89141 1 0
M END
3D SDF for NP0008419 (Thiomuracin D)
Mrv1652307012119553D
141150 0 0 0 0 999 V2000
17.1089 -1.2911 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4672 0.5143 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4657 0.9707 4.9140 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 0.5330 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.4558 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.6084 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 0.4978 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.2076 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 0.0524 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0180 -0.8979 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7382 0.5907 3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
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73 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
14 86 2 0 0 0 0
2 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
86 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
47 41 1 0 0 0 0
55 51 1 0 0 0 0
63 58 1 0 0 0 0
71 67 2 0 0 0 0
85 81 1 0 0 0 0
84 18 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
12 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
22 99 1 0 0 0 0
27100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 6 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
39112 1 1 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
42115 1 0 0 0 0
43116 1 0 0 0 0
45117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 0 0 0 0
52121 1 0 0 0 0
56122 1 1 0 0 0
57123 1 0 0 0 0
57124 1 0 0 0 0
59125 1 0 0 0 0
60126 1 0 0 0 0
61127 1 0 0 0 0
62128 1 0 0 0 0
63129 1 0 0 0 0
64130 1 0 0 0 0
72131 1 0 0 0 0
72132 1 0 0 0 0
72133 1 0 0 0 0
73134 1 1 0 0 0
74135 1 0 0 0 0
74136 1 0 0 0 0
76137 1 0 0 0 0
76138 1 0 0 0 0
78139 1 0 0 0 0
82140 1 0 0 0 0
89141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008419
> <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)N([H])[C@]([H])(C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H52N14O10S6/c1-6-26(2)44-58-71-42(25-88-58)56-67-38(21-85-56)46-33(16-17-34(63-46)54-69-39(23-86-54)49(78)61-27(3)47(76)62-28(4)59(82)83)53-68-40(22-84-53)51(80)65-37(20-43(60)75)57-73-45(29(5)89-57)52(81)66-36(19-30-10-8-7-9-11-30)55-70-41(24-87-55)50(79)64-35(48(77)72-44)18-31-12-14-32(74)15-13-31/h7-17,21-26,35-37,44,74H,3-4,6,18-20H2,1-2,5H3,(H2,60,75)(H,61,78)(H,62,76)(H,64,79)(H,65,80)(H,66,81)(H,72,77)(H,82,83)/t26-,35-,36-,37-,44-/m0/s1
> <INCHI_KEY>
OIOXWWLGLKSVSC-NADDLBBTSA-N
> <FORMULA>
C59H52N14O10S6
> <MOLECULAR_WEIGHT>
1309.51
> <EXACT_MASS>
1308.231510974
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
136.25734404414243
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-18-(carbamoylmethyl)-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
5.55
> <JCHEM_LOGP>
7.363507016999998
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.489219319092587
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2876859230622686
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331589663545
> <JCHEM_POLAR_SURFACE_AREA>
365.44999999999993
> <JCHEM_REFRACTIVITY>
361.5001000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-18-(carbamoylmethyl)-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008419 (Thiomuracin D)
RDKit 3D
141150 0 0 0 0 0 0 0 0999 V2000
17.1089 -1.2911 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7406 -1.0778 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9567 -0.4036 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6200 -0.4143 3.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5318 -0.0796 2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8912 0.2439 3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6315 0.2879 4.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4672 0.5143 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1325 0.8836 4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 0.9707 4.9140 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 0.5330 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 0.4558 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.6084 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 0.4978 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.2076 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 0.0524 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5533 0.1778 1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 -0.3445 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3305 -0.8335 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8015 7.4258 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1420 1.1241 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6369 -1.0588 1.9668 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.1154 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 0.8861 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4529 0.3727 2.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3255 -1.1311 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2180 -1.3885 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0180 -0.8979 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3853 -1.2446 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7294 -1.4561 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4712 -0.8168 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0519 -0.2718 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6729 -0.5246 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0464 -0.1147 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8351 1.0710 5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 0.8268 4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 0.5907 3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 -0.5123 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 0.6345 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4350 -5.5565 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 -4.0140 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -5.5076 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -5.5900 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -7.1818 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9124 -3.8628 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4388 -2.0055 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 -1.1276 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9482 4.3905 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8493 3.1191 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9725 4.1138 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4985 5.6407 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 1.2529 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 5.8485 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0758 7.3494 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2128 4.8651 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2657 2.8755 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -0.7767 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7135 -0.2814 -2.8338 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
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24 25 2 0
24 26 1 0
26 27 2 0
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28 29 1 0
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29 31 1 0
31 32 1 0
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34 35 1 0
31 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
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44 46 1 0
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39 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 2 0
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56 64 1 0
64 65 1 0
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82 83 1 0
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14 86 2 0
2 87 1 0
87 88 2 0
87 89 1 0
86 11 1 0
20 15 1 0
25 21 1 0
30 26 1 0
47 41 1 0
55 51 1 0
63 58 1 0
71 67 2 0
85 81 1 0
84 18 1 0
1 90 1 0
1 91 1 0
3 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
12 96 1 0
16 97 1 0
17 98 1 0
22 99 1 0
27100 1 0
31101 1 1
32102 1 6
33103 1 0
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33105 1 0
34106 1 0
34107 1 0
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35110 1 0
36111 1 0
39112 1 1
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40114 1 0
42115 1 0
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48120 1 0
52121 1 0
56122 1 1
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57124 1 0
59125 1 0
60126 1 0
61127 1 0
62128 1 0
63129 1 0
64130 1 0
72131 1 0
72132 1 0
72133 1 0
73134 1 1
74135 1 0
74136 1 0
76137 1 0
76138 1 0
78139 1 0
82140 1 0
89141 1 0
M END
PDB for NP0008419 (Thiomuracin D)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 17.109 -1.291 -0.151 0.00 0.00 C+0 HETATM 2 C UNK 0 15.741 -1.078 -0.352 0.00 0.00 C+0 HETATM 3 N UNK 0 14.968 -0.847 0.749 0.00 0.00 N+0 HETATM 4 C UNK 0 13.596 -0.611 0.846 0.00 0.00 C+0 HETATM 5 O UNK 0 12.891 -0.577 -0.213 0.00 0.00 O+0 HETATM 6 C UNK 0 12.957 -0.404 2.140 0.00 0.00 C+0 HETATM 7 C UNK 0 13.620 -0.414 3.262 0.00 0.00 C+0 HETATM 8 N UNK 0 11.532 -0.080 2.131 0.00 0.00 N+0 HETATM 9 C UNK 0 10.891 0.244 3.369 0.00 0.00 C+0 HETATM 10 O UNK 0 11.632 0.288 4.376 0.00 0.00 O+0 HETATM 11 C UNK 0 9.467 0.514 3.598 0.00 0.00 C+0 HETATM 12 C UNK 0 9.133 0.884 4.926 0.00 0.00 C+0 HETATM 13 S UNK 0 7.466 0.971 4.914 0.00 0.00 S+0 HETATM 14 C UNK 0 7.204 0.533 3.209 0.00 0.00 C+0 HETATM 15 C UNK 0 5.883 0.456 2.620 0.00 0.00 C+0 HETATM 16 C UNK 0 4.811 0.608 3.506 0.00 0.00 C+0 HETATM 17 C UNK 0 3.509 0.498 3.146 0.00 0.00 C+0 HETATM 18 C UNK 0 3.215 0.208 1.790 0.00 0.00 C+0 HETATM 19 C UNK 0 4.304 0.052 0.921 0.00 0.00 C+0 HETATM 20 N UNK 0 5.553 0.178 1.358 0.00 0.00 N+0 HETATM 21 C UNK 0 4.008 -0.345 -0.496 0.00 0.00 C+0 HETATM 22 C UNK 0 4.910 -0.581 -1.527 0.00 0.00 C+0 HETATM 23 S UNK 0 3.798 -0.999 -2.807 0.00 0.00 S+0 HETATM 24 C UNK 0 2.330 -0.834 -1.944 0.00 0.00 C+0 HETATM 25 N UNK 0 2.769 -0.492 -0.789 0.00 0.00 N+0 HETATM 26 C UNK 0 0.864 -0.957 -2.260 0.00 0.00 C+0 HETATM 27 C UNK 0 0.202 -0.180 -3.173 0.00 0.00 C+0 HETATM 28 S UNK 0 -1.396 -0.806 -3.073 0.00 0.00 S+0 HETATM 29 C UNK 0 -1.123 -2.019 -1.877 0.00 0.00 C+0 HETATM 30 N UNK 0 0.147 -1.855 -1.647 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.938 -3.075 -1.173 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.326 -4.395 -1.611 0.00 0.00 C+0 HETATM 33 C UNK 0 0.122 -4.477 -1.124 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.100 -5.586 -1.128 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.507 -6.893 -1.585 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.304 -2.924 -1.572 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.387 -2.454 -0.761 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.128 -1.545 -1.266 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.613 -2.993 0.584 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.994 -3.624 0.637 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.067 -4.705 -0.370 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.582 -4.515 -1.632 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.625 -5.497 -2.588 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.128 -6.746 -2.277 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.181 -7.733 -3.265 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.616 -6.941 -1.027 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.574 -5.937 -0.071 0.00 0.00 C+0 HETATM 48 N UNK 0 -4.430 -2.070 1.692 0.00 0.00 N+0 HETATM 49 C UNK 0 -5.412 -1.287 2.326 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.545 -1.405 3.617 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.331 -0.324 1.680 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.723 -0.395 1.797 0.00 0.00 C+0 HETATM 53 S UNK 0 -8.220 0.961 0.906 0.00 0.00 S+0 HETATM 54 C UNK 0 -6.664 1.556 0.430 0.00 0.00 C+0 HETATM 55 N UNK 0 -5.882 0.671 0.988 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.167 2.721 -0.351 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.295 3.642 -0.693 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.057 4.246 0.367 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.306 3.892 0.785 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.993 4.474 1.830 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.406 5.491 2.528 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.127 5.901 2.155 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.467 5.298 1.100 0.00 0.00 C+0 HETATM 64 N UNK 0 -5.567 2.269 -1.610 0.00 0.00 N+0 HETATM 65 C UNK 0 -4.991 3.189 -2.523 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.327 3.163 -3.766 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.995 4.226 -2.166 0.00 0.00 C+0 HETATM 68 N UNK 0 -2.970 3.863 -1.492 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.024 4.747 -1.158 0.00 0.00 C+0 HETATM 70 S UNK 0 -2.610 6.186 -1.827 0.00 0.00 S+0 HETATM 71 C UNK 0 -4.056 5.565 -2.514 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.098 6.298 -3.319 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.799 4.202 -0.384 0.00 0.00 C+0 HETATM 74 C UNK 0 0.299 5.149 -0.706 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.040 6.538 -0.274 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.105 6.916 0.503 0.00 0.00 N+0 HETATM 77 O UNK 0 0.802 7.426 -0.705 0.00 0.00 O+0 HETATM 78 N UNK 0 -0.637 2.845 -0.920 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.941 1.614 -0.372 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.142 1.124 -0.701 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.164 0.710 0.522 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.716 -0.407 1.146 0.00 0.00 C+0 HETATM 83 S UNK 0 0.637 -1.059 1.967 0.00 0.00 S+0 HETATM 84 C UNK 0 1.820 0.115 1.476 0.00 0.00 C+0 HETATM 85 N UNK 0 1.075 0.886 0.734 0.00 0.00 N+0 HETATM 86 N UNK 0 8.453 0.373 2.835 0.00 0.00 N+0 HETATM 87 C UNK 0 15.325 -1.131 -1.772 0.00 0.00 C+0 HETATM 88 O UNK 0 16.218 -1.389 -2.577 0.00 0.00 O+0 HETATM 89 O UNK 0 14.018 -0.898 -2.118 0.00 0.00 O+0 HETATM 90 H UNK 0 17.385 -1.245 0.915 0.00 0.00 H+0 HETATM 91 H UNK 0 17.729 -1.456 -0.980 0.00 0.00 H+0 HETATM 92 H UNK 0 15.471 -0.817 1.724 0.00 0.00 H+0 HETATM 93 H UNK 0 13.052 -0.272 4.163 0.00 0.00 H+0 HETATM 94 H UNK 0 14.673 -0.525 3.401 0.00 0.00 H+0 HETATM 95 H UNK 0 11.046 -0.115 1.238 0.00 0.00 H+0 HETATM 96 H UNK 0 9.835 1.071 5.757 0.00 0.00 H+0 HETATM 97 H UNK 0 5.040 0.827 4.578 0.00 0.00 H+0 HETATM 98 H UNK 0 2.738 0.591 3.908 0.00 0.00 H+0 HETATM 99 H UNK 0 5.986 -0.512 -1.528 0.00 0.00 H+0 HETATM 100 H UNK 0 0.563 0.635 -3.824 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.782 -2.915 -0.083 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.279 -4.461 -2.709 0.00 0.00 H+0 HETATM 103 H UNK 0 0.863 -3.995 -1.738 0.00 0.00 H+0 HETATM 104 H UNK 0 0.435 -5.556 -1.026 0.00 0.00 H+0 HETATM 105 H UNK 0 0.209 -4.014 -0.095 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.126 -5.508 -1.522 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.101 -5.590 0.004 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.558 -7.182 -1.178 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.468 -6.939 -2.702 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.236 -7.738 -1.325 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.512 -3.194 -2.584 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.912 -3.863 0.747 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.773 -2.874 0.413 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.201 -4.031 1.631 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.975 -3.522 -1.874 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.039 -5.298 -3.582 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.017 -8.342 -3.345 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.241 -7.956 -0.811 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.155 -6.146 0.888 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.439 -2.006 2.047 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.348 -1.128 2.337 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.396 3.223 0.288 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.948 4.391 -1.468 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.011 3.009 -1.318 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.849 3.119 0.211 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.973 4.114 2.095 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.903 5.948 3.353 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.660 6.703 2.700 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.498 5.641 0.821 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.559 1.253 -1.845 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.058 5.848 -3.089 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.825 6.298 -4.404 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.076 7.349 -2.965 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.049 4.296 0.649 0.00 0.00 H+0 HETATM 135 H UNK 0 0.656 5.089 -1.763 0.00 0.00 H+0 HETATM 136 H UNK 0 1.213 4.865 -0.112 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.745 6.246 1.008 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.365 7.943 0.641 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.266 2.876 -1.934 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.750 -0.777 1.109 0.00 0.00 H+0 HETATM 141 H UNK 0 13.713 -0.281 -2.834 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 1 3 87 CONECT 3 2 4 92 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 93 94 CONECT 8 6 9 95 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 86 CONECT 12 11 13 96 CONECT 13 12 14 CONECT 14 13 15 86 CONECT 15 14 16 20 CONECT 16 15 17 97 CONECT 17 16 18 98 CONECT 18 17 19 84 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 22 25 CONECT 22 21 23 99 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 21 CONECT 26 24 27 30 CONECT 27 26 28 100 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 26 CONECT 31 29 32 36 101 CONECT 32 31 33 34 102 CONECT 33 32 103 104 105 CONECT 34 32 35 106 107 CONECT 35 34 108 109 110 CONECT 36 31 37 111 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 48 112 CONECT 40 39 41 113 114 CONECT 41 40 42 47 CONECT 42 41 43 115 CONECT 43 42 44 116 CONECT 44 43 45 46 CONECT 45 44 117 CONECT 46 44 47 118 CONECT 47 46 41 119 CONECT 48 39 49 120 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 CONECT 52 51 53 121 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 51 CONECT 56 54 57 64 122 CONECT 57 56 58 123 124 CONECT 58 57 59 63 CONECT 59 58 60 125 CONECT 60 59 61 126 CONECT 61 60 62 127 CONECT 62 61 63 128 CONECT 63 62 58 129 CONECT 64 56 65 130 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 CONECT 68 67 69 CONECT 69 68 70 73 CONECT 70 69 71 CONECT 71 70 72 67 CONECT 72 71 131 132 133 CONECT 73 69 74 78 134 CONECT 74 73 75 135 136 CONECT 75 74 76 77 CONECT 76 75 137 138 CONECT 77 75 CONECT 78 73 79 139 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 140 CONECT 83 82 84 CONECT 84 83 85 18 CONECT 85 84 81 CONECT 86 14 11 CONECT 87 2 88 89 CONECT 88 87 CONECT 89 87 141 CONECT 90 1 CONECT 91 1 CONECT 92 3 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 12 CONECT 97 16 CONECT 98 17 CONECT 99 22 CONECT 100 27 CONECT 101 31 CONECT 102 32 CONECT 103 33 CONECT 104 33 CONECT 105 33 CONECT 106 34 CONECT 107 34 CONECT 108 35 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 42 CONECT 116 43 CONECT 117 45 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 52 CONECT 122 56 CONECT 123 57 CONECT 124 57 CONECT 125 59 CONECT 126 60 CONECT 127 61 CONECT 128 62 CONECT 129 63 CONECT 130 64 CONECT 131 72 CONECT 132 72 CONECT 133 72 CONECT 134 73 CONECT 135 74 CONECT 136 74 CONECT 137 76 CONECT 138 76 CONECT 139 78 CONECT 140 82 CONECT 141 89 MASTER 0 0 0 0 0 0 0 0 141 0 300 0 END SMILES for NP0008419 (Thiomuracin D)[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)N([H])[C@]([H])(C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0008419 (Thiomuracin D)InChI=1S/C59H52N14O10S6/c1-6-26(2)44-58-71-42(25-88-58)56-67-38(21-85-56)46-33(16-17-34(63-46)54-69-39(23-86-54)49(78)61-27(3)47(76)62-28(4)59(82)83)53-68-40(22-84-53)51(80)65-37(20-43(60)75)57-73-45(29(5)89-57)52(81)66-36(19-30-10-8-7-9-11-30)55-70-41(24-87-55)50(79)64-35(48(77)72-44)18-31-12-14-32(74)15-13-31/h7-17,21-26,35-37,44,74H,3-4,6,18-20H2,1-2,5H3,(H2,60,75)(H,61,78)(H,62,76)(H,64,79)(H,65,80)(H,66,81)(H,72,77)(H,82,83)/t26-,35-,36-,37-,44-/m0/s1 3D Structure for NP0008419 (Thiomuracin D) | 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| Synonyms |
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| Chemical Formula | C59H52N14O10S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1309.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1308.23151 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-18-(carbamoylmethyl)-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(18S,25S,32S,35S)-25-benzyl-35-[(2S)-butan-2-yl]-18-(carbamoylmethyl)-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)NC(=O)C2=C(C)SC(=N2)[C@H](CC(N)=O)NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C2=CSC(=N2)C2=CSC1=N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H52N14O10S6/c1-6-26(2)44-58-71-42(25-88-58)56-67-38(21-85-56)46-33(16-17-34(63-46)54-69-39(23-86-54)49(78)61-27(3)47(76)62-28(4)59(82)83)53-68-40(22-84-53)51(80)65-37(20-43(60)75)57-73-45(29(5)89-57)52(81)66-36(19-30-10-8-7-9-11-30)55-70-41(24-87-55)50(79)64-35(48(77)72-44)18-31-12-14-32(74)15-13-31/h7-17,21-26,35-37,44,74H,3-4,6,18-20H2,1-2,5H3,(H2,60,75)(H,61,78)(H,62,76)(H,64,79)(H,65,80)(H,66,81)(H,72,77)(H,82,83)/t26-,35-,36-,37-,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OIOXWWLGLKSVSC-NADDLBBTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA000312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101463540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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