Showing NP-Card for Bacitracin D1 (NP0022443)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:37:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022443 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacitracin D1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacitracin D1 is found in Bacillus. Based on a literature review very few articles have been published on (4R)-4-{[(2S)-2-({[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-3,6,9,12,15,18,21-heptahydroxy-20-[(C-hydroxycarbonimidoyl)methyl]-14-[(1H-imidazol-5-yl)methyl]-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1(21),3,6,9,12,15,18-heptaen-2-yl]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022443 (Bacitracin D1)
Mrv1652307042108083D
197200 0 0 0 0 999 V2000
4.3148 0.2760 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -0.0289 1.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0671 -0.8376 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7096 -2.2254 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 -0.3367 -0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7427 0.1895 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9428 -0.4240 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -1.6890 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1783 0.3155 -1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3986 1.5611 -0.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4937 1.4289 0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5848 0.5563 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2494 -0.5865 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9139 0.8920 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3597 -0.5199 -1.5203 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6057 -0.0906 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
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93192 1 0 0 0 0
94193 1 0 0 0 0
94194 1 0 0 0 0
95195 1 0 0 0 0
95196 1 0 0 0 0
96197 1 0 0 0 0
M END
3D MOL for NP0022443 (Bacitracin D1)
RDKit 3D
197200 0 0 0 0 0 0 0 0999 V2000
4.3148 0.2760 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -0.0289 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.8376 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7096 -2.2254 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 -0.3367 -0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7427 0.1895 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9428 -0.4240 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -1.6890 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1783 0.3155 -1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3986 1.5611 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4937 1.4289 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5848 0.5563 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2494 -0.5865 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9139 0.8920 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3597 -0.5199 -1.5203 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6057 -0.0906 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7511 1.0709 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8147 -1.0053 -1.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4711 -2.1993 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5788 -3.2030 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1398 -4.3865 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2077 -3.6506 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9235 -0.2278 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7230 0.5398 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4699 0.5723 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8910 1.3390 -1.8841 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9735 1.2654 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7100 -0.3257 -2.3465 S 0 0 0 0 0 0 0 0 0 0 0 0
15.2280 -0.0365 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8162 -0.7024 0.5686 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2474 -0.4287 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1112 -0.2430 1.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7197 -0.9245 3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1942 1.2583 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3160 0.8237 -0.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 0.4354 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.0562 -2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 1.7512 -0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 2.7206 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 2.3862 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 2.2787 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 2.1247 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 0.9979 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4993 1.1848 1.9401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 1.3674 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 0.4632 2.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6454 2.5128 1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7500 3.5973 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 4.7116 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 4.7736 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 5.6628 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4876 3.0464 2.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8054 2.7579 2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0113 2.1250 3.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0582 3.0778 1.9084 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6735 4.3297 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7354 5.4670 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 5.6295 3.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8742 6.4092 1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8977 3.2790 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1924 2.1124 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4584 2.2943 -1.3724 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.4605 1.8712 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5007 2.1283 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3136 1.2264 2.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7704 0.4187 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2768 0.7785 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 1.0319 -2.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5284 -0.0469 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3039 -0.5350 -3.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7875 -0.8009 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.7883 -2.1946 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8618 -1.9829 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6684 -3.4686 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9827 -4.4149 0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9266 -4.3558 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -5.6955 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 -2.0853 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -1.9576 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -1.7580 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -2.0108 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1718 -0.3187 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 0.1721 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7801 -0.3312 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -0.5346 2.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 -0.3684 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 1.3355 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 0.0567 3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -0.6001 2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 0.9009 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -1.1710 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -2.1328 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -2.7670 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 -2.8002 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -1.3505 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 1.2686 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 0.7401 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3047 2.1170 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5357 2.2477 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7624 2.4623 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5345 1.1936 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2315 1.8699 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2465 -1.4772 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9055 -1.2938 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6544 -2.7438 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0148 -1.9569 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3918 -2.7029 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8405 -5.2298 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -4.1108 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9410 -4.7454 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7170 -4.4806 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2364 -4.0337 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3853 -2.7737 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1605 -0.2256 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5745 2.3991 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6936 2.0992 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5883 1.1507 -3.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6357 -1.8102 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7404 -1.3560 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5136 0.0446 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0640 -0.5789 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4677 -2.0088 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2478 -0.5007 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8074 -0.7961 3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 1.6829 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6285 1.5188 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1888 1.7127 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 2.1143 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 3.7098 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 2.8857 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.3989 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5296 1.5043 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 3.2302 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 3.0806 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1854 2.0756 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1580 4.0684 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
9 15 1 0
15 16 1 0
16 17 2 0
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19 20 1 0
20 21 1 0
20 22 1 0
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24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
29 35 2 0
5 36 1 0
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36 38 1 0
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39 40 1 0
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41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
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85 86 1 0
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92 93 1 0
93 94 1 0
94 95 1 0
91 96 1 0
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35 26 1 0
97 43 1 0
69 65 1 0
80 75 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
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4105 1 0
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6109 1 0
9110 1 6
10111 1 0
10112 1 0
11113 1 0
11114 1 0
14115 1 0
15116 1 0
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19118 1 0
19119 1 0
20120 1 1
21121 1 0
21122 1 0
21123 1 0
22124 1 0
22125 1 0
22126 1 0
23127 1 0
26128 1 1
27129 1 0
27130 1 0
30131 1 6
31132 1 0
31133 1 0
32134 1 6
33135 1 0
33136 1 0
33137 1 0
34138 1 0
34139 1 0
34140 1 0
38141 1 0
39142 1 0
39143 1 0
40144 1 0
40145 1 0
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41147 1 0
42148 1 0
42149 1 0
43150 1 6
44151 1 0
47152 1 6
48153 1 0
48154 1 0
50155 1 0
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56160 1 0
59161 1 0
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68167 1 0
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92189 1 0
92190 1 0
93191 1 0
93192 1 0
94193 1 0
94194 1 0
95195 1 0
95196 1 0
96197 1 0
M END
3D SDF for NP0022443 (Bacitracin D1)
Mrv1652307042108083D
197200 0 0 0 0 999 V2000
4.3148 0.2760 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -0.0289 1.9636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0671 -0.8376 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7096 -2.2254 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 -0.3367 -0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7427 0.1895 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9428 -0.4240 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 -1.6890 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1783 0.3155 -1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3986 1.5611 -0.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4937 1.4289 0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5848 0.5563 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2494 -0.5865 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9139 0.8920 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3597 -0.5199 -1.5203 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6057 -0.0906 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7511 1.0709 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8147 -1.0053 -1.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4711 -2.1993 -1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5788 -3.2030 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1398 -4.3865 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2077 -3.6506 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9235 -0.2278 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7230 0.5398 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4699 0.5723 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8910 1.3390 -1.8841 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9735 1.2654 -2.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7100 -0.3257 -2.3465 S 0 0 0 0 0 0 0 0 0 0 0 0
15.2280 -0.0365 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8162 -0.7024 0.5686 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2474 -0.4287 0.6203 N 0 0 1 0 0 0 0 0 0 0 0 0
15.1112 -0.2430 1.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7197 -0.9245 3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1942 1.2583 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3160 0.8237 -0.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 0.4354 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -0.0562 -2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 1.7512 -0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 2.7206 -1.3794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2319 2.3862 -1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2696 2.2787 0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4945 2.1247 1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4375 0.9979 0.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4993 1.1848 1.9401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 1.3674 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 0.4632 2.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6454 2.5128 1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7500 3.5973 0.7736 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5276 4.7116 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 4.7736 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 5.6628 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4876 3.0464 2.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8054 2.7579 2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0113 2.1250 3.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0582 3.0778 1.9084 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6735 4.3297 2.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7354 5.4670 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 5.6295 3.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8742 6.4092 1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8977 3.2790 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 2.6066 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1924 2.1124 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4584 2.2943 -1.3724 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8122 2.5235 -0.8835 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4605 1.8712 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5007 2.1283 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3136 1.2264 2.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7704 0.4187 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2768 0.7785 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 1.0319 -2.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5284 -0.0469 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3039 -0.5350 -3.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7875 -0.8009 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7823 -1.2231 -0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7883 -2.1946 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8618 -1.9829 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8318 -2.9208 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7056 -4.1584 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6134 -4.4122 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6684 -3.4686 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1583 -1.9680 -1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3924 -3.0241 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9864 -4.1998 -1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -3.1872 -0.7446 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9827 -4.4149 0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9266 -4.3558 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -5.6955 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 -2.0853 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -1.9576 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -1.7580 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -2.0108 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8611 -1.6466 -2.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1718 -0.3187 -2.5083 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5553 0.1721 -2.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5455 -0.6657 -2.8586 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7250 -1.3537 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -0.3312 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -0.5346 2.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 -0.3684 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 1.3355 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 0.0567 3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -0.6001 2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 0.9009 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -1.1710 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -2.1328 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -2.7670 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 -2.8002 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -1.3505 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 1.2686 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0800 0.7401 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3047 2.1170 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5357 2.2477 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7624 2.4623 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5345 1.1936 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2315 1.8699 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2465 -1.4772 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9055 -1.2938 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6544 -2.7438 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0148 -1.9569 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3918 -2.7029 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8405 -5.2298 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -4.1108 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9410 -4.7454 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7170 -4.4806 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2364 -4.0337 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3853 -2.7737 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1605 -0.2256 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5745 2.3991 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6936 2.0992 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5883 1.1507 -3.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6357 -1.8102 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7404 -1.3560 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5136 0.0446 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0640 -0.5789 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4677 -2.0088 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2478 -0.5007 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8074 -0.7961 3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 1.6829 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6285 1.5188 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1888 1.7127 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 2.1143 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 3.7098 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 2.8857 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.3989 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8314 3.1590 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 1.5043 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 3.2302 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 3.0806 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 2.0047 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 1.1841 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 1.1578 2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1854 2.0756 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 3.2186 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 4.0684 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 5.6247 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 3.9899 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 3.7461 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7582 2.2551 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9072 4.0509 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5833 4.6681 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 7.1836 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3493 4.2197 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4027 3.0580 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8631 3.6925 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5251 2.4782 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0014 2.9353 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4624 -0.4191 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5130 0.3121 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2215 0.9432 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9618 -0.2755 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3583 -0.2716 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3143 -1.4795 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9975 -1.0329 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6708 -2.7316 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4272 -4.9310 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5778 -5.4170 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8232 -3.6892 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3728 -1.9628 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 -3.4938 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9327 -4.4339 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3806 -4.6581 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -3.2757 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8279 -4.9798 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 -6.4819 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -5.5341 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2048 -6.1517 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 -1.2612 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -3.1367 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 -2.3806 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -1.9092 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 -0.3581 -3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 0.4792 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 0.3086 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 1.1901 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -0.1576 -3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 -1.4982 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -1.7556 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
18 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 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
29 35 2 0 0 0 0
5 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
63 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
73 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
35 26 1 0 0 0 0
97 43 1 0 0 0 0
69 65 1 0 0 0 0
80 75 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 0 0 0 0
2103 1 0 0 0 0
3104 1 6 0 0 0
4105 1 0 0 0 0
4106 1 0 0 0 0
4107 1 0 0 0 0
5108 1 6 0 0 0
6109 1 0 0 0 0
9110 1 6 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
14115 1 0 0 0 0
15116 1 0 0 0 0
18117 1 6 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
20120 1 1 0 0 0
21121 1 0 0 0 0
21122 1 0 0 0 0
21123 1 0 0 0 0
22124 1 0 0 0 0
22125 1 0 0 0 0
22126 1 0 0 0 0
23127 1 0 0 0 0
26128 1 1 0 0 0
27129 1 0 0 0 0
27130 1 0 0 0 0
30131 1 6 0 0 0
31132 1 0 0 0 0
31133 1 0 0 0 0
32134 1 6 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
34138 1 0 0 0 0
34139 1 0 0 0 0
34140 1 0 0 0 0
38141 1 0 0 0 0
39142 1 0 0 0 0
39143 1 0 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
41146 1 0 0 0 0
41147 1 0 0 0 0
42148 1 0 0 0 0
42149 1 0 0 0 0
43150 1 6 0 0 0
44151 1 0 0 0 0
47152 1 6 0 0 0
48153 1 0 0 0 0
48154 1 0 0 0 0
50155 1 0 0 0 0
50156 1 0 0 0 0
52157 1 0 0 0 0
55158 1 6 0 0 0
56159 1 0 0 0 0
56160 1 0 0 0 0
59161 1 0 0 0 0
60162 1 0 0 0 0
63163 1 6 0 0 0
64164 1 0 0 0 0
64165 1 0 0 0 0
66166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
70169 1 0 0 0 0
73170 1 1 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
76173 1 0 0 0 0
77174 1 0 0 0 0
78175 1 0 0 0 0
79176 1 0 0 0 0
80177 1 0 0 0 0
81178 1 0 0 0 0
84179 1 6 0 0 0
85180 1 1 0 0 0
86181 1 0 0 0 0
86182 1 0 0 0 0
86183 1 0 0 0 0
87184 1 0 0 0 0
87185 1 0 0 0 0
87186 1 0 0 0 0
88187 1 0 0 0 0
91188 1 6 0 0 0
92189 1 0 0 0 0
92190 1 0 0 0 0
93191 1 0 0 0 0
93192 1 0 0 0 0
94193 1 0 0 0 0
94194 1 0 0 0 0
95195 1 0 0 0 0
95196 1 0 0 0 0
96197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022443
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H99N17O16S/c1-9-35(8)52(81-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)80-51(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,88)(H,81,89)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1
> <INCHI_KEY>
IJPFKEXOOCEJSM-NXISNYNLSA-N
> <FORMULA>
C64H99N17O16S
> <MOLECULAR_WEIGHT>
1394.66
> <EXACT_MASS>
1393.71764135
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
145.35106506807102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-3.12
> <JCHEM_LOGP>
-8.083381342104131
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.816264802048669
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.193802005371905
> <JCHEM_PKA_STRONGEST_BASIC>
9.629485947124728
> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999999
> <JCHEM_REFRACTIVITY>
354.50300000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022443 (Bacitracin D1)
RDKit 3D
197200 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0022443 (Bacitracin D1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.315 0.276 2.653 0.00 0.00 C+0 HETATM 2 C UNK 0 3.030 -0.029 1.964 0.00 0.00 C+0 HETATM 3 C UNK 0 3.067 -0.838 0.741 0.00 0.00 C+0 HETATM 4 C UNK 0 3.710 -2.225 1.018 0.00 0.00 C+0 HETATM 5 C UNK 0 3.470 -0.337 -0.564 0.00 0.00 C+0 HETATM 6 N UNK 0 4.743 0.190 -0.856 0.00 0.00 N+0 HETATM 7 C UNK 0 5.943 -0.424 -1.251 0.00 0.00 C+0 HETATM 8 O UNK 0 5.929 -1.689 -1.357 0.00 0.00 O+0 HETATM 9 C UNK 0 7.178 0.316 -1.534 0.00 0.00 C+0 HETATM 10 C UNK 0 7.399 1.561 -0.739 0.00 0.00 C+0 HETATM 11 C UNK 0 7.494 1.429 0.733 0.00 0.00 C+0 HETATM 12 C UNK 0 8.585 0.556 1.214 0.00 0.00 C+0 HETATM 13 O UNK 0 8.249 -0.587 1.688 0.00 0.00 O+0 HETATM 14 O UNK 0 9.914 0.892 1.180 0.00 0.00 O+0 HETATM 15 N UNK 0 8.360 -0.520 -1.520 0.00 0.00 N+0 HETATM 16 C UNK 0 9.606 -0.091 -1.994 0.00 0.00 C+0 HETATM 17 O UNK 0 9.751 1.071 -2.454 0.00 0.00 O+0 HETATM 18 C UNK 0 10.815 -1.005 -1.962 0.00 0.00 C+0 HETATM 19 C UNK 0 10.471 -2.199 -1.164 0.00 0.00 C+0 HETATM 20 C UNK 0 11.579 -3.203 -1.012 0.00 0.00 C+0 HETATM 21 C UNK 0 11.140 -4.386 -0.189 0.00 0.00 C+0 HETATM 22 C UNK 0 12.208 -3.651 -2.285 0.00 0.00 C+0 HETATM 23 N UNK 0 11.924 -0.228 -1.523 0.00 0.00 N+0 HETATM 24 C UNK 0 12.723 0.540 -2.386 0.00 0.00 C+0 HETATM 25 O UNK 0 12.470 0.572 -3.607 0.00 0.00 O+0 HETATM 26 C UNK 0 13.891 1.339 -1.884 0.00 0.00 C+0 HETATM 27 C UNK 0 14.973 1.265 -2.940 0.00 0.00 C+0 HETATM 28 S UNK 0 15.710 -0.326 -2.346 0.00 0.00 S+0 HETATM 29 C UNK 0 15.228 -0.037 -0.616 0.00 0.00 C+0 HETATM 30 C UNK 0 15.816 -0.702 0.569 0.00 0.00 C+0 HETATM 31 N UNK 0 17.247 -0.429 0.620 0.00 0.00 N+0 HETATM 32 C UNK 0 15.111 -0.243 1.810 0.00 0.00 C+0 HETATM 33 C UNK 0 15.720 -0.925 3.033 0.00 0.00 C+0 HETATM 34 C UNK 0 15.194 1.258 1.940 0.00 0.00 C+0 HETATM 35 N UNK 0 14.316 0.824 -0.670 0.00 0.00 N+0 HETATM 36 C UNK 0 2.405 0.435 -1.326 0.00 0.00 C+0 HETATM 37 O UNK 0 1.774 -0.056 -2.278 0.00 0.00 O+0 HETATM 38 N UNK 0 2.170 1.751 -0.916 0.00 0.00 N+0 HETATM 39 C UNK 0 1.251 2.721 -1.379 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.232 2.386 -1.022 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.270 2.279 0.476 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.494 2.125 1.212 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.438 0.998 0.958 0.00 0.00 C+0 HETATM 44 N UNK 0 -3.499 1.185 1.940 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.842 1.367 1.848 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.633 0.463 2.312 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.645 2.513 1.267 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.750 3.597 0.774 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.528 4.712 0.194 0.00 0.00 C+0 HETATM 50 N UNK 0 -5.806 4.774 -1.191 0.00 0.00 N+0 HETATM 51 O UNK 0 -5.983 5.663 0.900 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.488 3.046 2.335 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.805 2.758 2.660 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.011 2.125 3.770 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.058 3.078 1.908 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.674 4.330 2.582 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.735 5.467 2.545 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.825 5.630 3.378 0.00 0.00 O+0 HETATM 59 O UNK 0 -8.874 6.409 1.528 0.00 0.00 O+0 HETATM 60 N UNK 0 -8.898 3.279 0.509 0.00 0.00 N+0 HETATM 61 C UNK 0 -9.244 2.607 -0.650 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.192 2.112 -1.305 0.00 0.00 O+0 HETATM 63 C UNK 0 -10.458 2.294 -1.372 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.812 2.523 -0.884 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.460 1.871 0.221 0.00 0.00 C+0 HETATM 66 C UNK 0 -12.501 2.128 1.537 0.00 0.00 C+0 HETATM 67 N UNK 0 -13.314 1.226 2.144 0.00 0.00 N+0 HETATM 68 C UNK 0 -13.770 0.419 1.193 0.00 0.00 C+0 HETATM 69 N UNK 0 -13.277 0.779 0.016 0.00 0.00 N+0 HETATM 70 N UNK 0 -10.381 1.032 -2.123 0.00 0.00 N+0 HETATM 71 C UNK 0 -9.528 -0.047 -2.163 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.304 -0.535 -3.374 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.787 -0.801 -1.110 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.782 -1.223 -0.079 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.788 -2.195 -0.492 0.00 0.00 C+0 HETATM 76 C UNK 0 -11.862 -1.983 -1.307 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.832 -2.921 -1.594 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.706 -4.158 -1.017 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.613 -4.412 -0.177 0.00 0.00 C+0 HETATM 80 C UNK 0 -10.668 -3.469 0.091 0.00 0.00 C+0 HETATM 81 N UNK 0 -8.158 -1.968 -1.760 0.00 0.00 N+0 HETATM 82 C UNK 0 -7.392 -3.024 -1.317 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.986 -4.200 -1.431 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.062 -3.187 -0.745 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.983 -4.415 0.171 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.927 -4.356 1.321 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.200 -5.696 -0.590 0.00 0.00 C+0 HETATM 88 N UNK 0 -5.429 -2.085 -0.107 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.067 -1.958 0.232 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.770 -1.758 1.508 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.869 -2.011 -0.589 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.861 -1.647 -2.008 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.172 -0.319 -2.508 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.555 0.172 -2.231 0.00 0.00 C+0 HETATM 95 N UNK 0 -5.545 -0.666 -2.859 0.00 0.00 N+0 HETATM 96 N UNK 0 -1.725 -1.354 0.116 0.00 0.00 N+0 HETATM 97 C UNK 0 -1.780 -0.331 1.046 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.176 -0.535 2.170 0.00 0.00 O+0 HETATM 99 H UNK 0 5.139 -0.368 2.312 0.00 0.00 H+0 HETATM 100 H UNK 0 4.633 1.335 2.524 0.00 0.00 H+0 HETATM 101 H UNK 0 4.222 0.057 3.752 0.00 0.00 H+0 HETATM 102 H UNK 0 2.383 -0.600 2.706 0.00 0.00 H+0 HETATM 103 H UNK 0 2.435 0.901 1.795 0.00 0.00 H+0 HETATM 104 H UNK 0 1.956 -1.171 0.589 0.00 0.00 H+0 HETATM 105 H UNK 0 4.731 -2.133 1.388 0.00 0.00 H+0 HETATM 106 H UNK 0 3.099 -2.767 1.758 0.00 0.00 H+0 HETATM 107 H UNK 0 3.707 -2.800 0.075 0.00 0.00 H+0 HETATM 108 H UNK 0 3.486 -1.351 -1.205 0.00 0.00 H+0 HETATM 109 H UNK 0 4.813 1.269 -0.763 0.00 0.00 H+0 HETATM 110 H UNK 0 7.080 0.740 -2.607 0.00 0.00 H+0 HETATM 111 H UNK 0 8.305 2.117 -1.091 0.00 0.00 H+0 HETATM 112 H UNK 0 6.536 2.248 -0.978 0.00 0.00 H+0 HETATM 113 H UNK 0 7.762 2.462 1.126 0.00 0.00 H+0 HETATM 114 H UNK 0 6.535 1.194 1.210 0.00 0.00 H+0 HETATM 115 H UNK 0 10.232 1.870 1.165 0.00 0.00 H+0 HETATM 116 H UNK 0 8.246 -1.477 -1.140 0.00 0.00 H+0 HETATM 117 H UNK 0 10.906 -1.294 -3.048 0.00 0.00 H+0 HETATM 118 H UNK 0 9.654 -2.744 -1.717 0.00 0.00 H+0 HETATM 119 H UNK 0 10.015 -1.957 -0.180 0.00 0.00 H+0 HETATM 120 H UNK 0 12.392 -2.703 -0.417 0.00 0.00 H+0 HETATM 121 H UNK 0 10.841 -5.230 -0.858 0.00 0.00 H+0 HETATM 122 H UNK 0 10.265 -4.111 0.466 0.00 0.00 H+0 HETATM 123 H UNK 0 11.941 -4.745 0.465 0.00 0.00 H+0 HETATM 124 H UNK 0 11.717 -4.481 -2.790 0.00 0.00 H+0 HETATM 125 H UNK 0 13.236 -4.034 -2.015 0.00 0.00 H+0 HETATM 126 H UNK 0 12.385 -2.774 -2.958 0.00 0.00 H+0 HETATM 127 H UNK 0 12.161 -0.226 -0.497 0.00 0.00 H+0 HETATM 128 H UNK 0 13.575 2.399 -1.710 0.00 0.00 H+0 HETATM 129 H UNK 0 15.694 2.099 -2.802 0.00 0.00 H+0 HETATM 130 H UNK 0 14.588 1.151 -3.954 0.00 0.00 H+0 HETATM 131 H UNK 0 15.636 -1.810 0.466 0.00 0.00 H+0 HETATM 132 H UNK 0 17.740 -1.356 0.644 0.00 0.00 H+0 HETATM 133 H UNK 0 17.514 0.045 -0.266 0.00 0.00 H+0 HETATM 134 H UNK 0 14.064 -0.579 1.777 0.00 0.00 H+0 HETATM 135 H UNK 0 15.468 -2.009 2.954 0.00 0.00 H+0 HETATM 136 H UNK 0 15.248 -0.501 3.938 0.00 0.00 H+0 HETATM 137 H UNK 0 16.807 -0.796 3.026 0.00 0.00 H+0 HETATM 138 H UNK 0 15.847 1.683 1.148 0.00 0.00 H+0 HETATM 139 H UNK 0 15.629 1.519 2.953 0.00 0.00 H+0 HETATM 140 H UNK 0 14.189 1.713 1.830 0.00 0.00 H+0 HETATM 141 H UNK 0 2.810 2.114 -0.112 0.00 0.00 H+0 HETATM 142 H UNK 0 1.442 3.710 -0.937 0.00 0.00 H+0 HETATM 143 H UNK 0 1.303 2.886 -2.488 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.401 1.399 -1.485 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.831 3.159 -1.473 0.00 0.00 H+0 HETATM 146 H UNK 0 0.530 1.504 0.765 0.00 0.00 H+0 HETATM 147 H UNK 0 0.240 3.230 0.841 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.075 3.081 1.203 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.204 2.005 2.325 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.893 1.184 -0.032 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.079 1.158 2.947 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.185 2.076 0.439 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.105 3.219 -0.050 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.158 4.068 1.607 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.547 5.625 -1.718 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.258 3.990 -1.684 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.965 3.746 2.955 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.758 2.255 2.161 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.907 4.051 3.643 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.583 4.668 2.063 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.252 7.184 1.406 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.349 4.220 0.329 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.403 3.058 -2.283 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.863 3.692 -0.726 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.525 2.478 -1.792 0.00 0.00 H+0 HETATM 166 H UNK 0 -12.001 2.935 2.096 0.00 0.00 H+0 HETATM 167 H UNK 0 -14.462 -0.419 1.409 0.00 0.00 H+0 HETATM 168 H UNK 0 -13.513 0.312 -0.866 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.222 0.943 -2.838 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.962 -0.276 -0.646 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.358 -0.272 0.162 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.314 -1.480 0.898 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.998 -1.033 -1.807 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.671 -2.732 -2.238 0.00 0.00 H+0 HETATM 175 H UNK 0 -13.427 -4.931 -1.199 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.578 -5.417 0.248 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.823 -3.689 0.751 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.373 -1.963 -2.842 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.361 -3.494 -1.606 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.933 -4.434 0.543 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.381 -4.658 2.240 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.204 -3.276 1.482 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.828 -4.980 1.215 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.477 -6.482 -0.226 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.097 -5.534 -1.672 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.205 -6.152 -0.393 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.024 -1.261 0.168 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.613 -3.137 -0.586 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.496 -2.381 -2.596 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.818 -1.909 -2.443 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.120 -0.358 -3.663 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.438 0.479 -2.220 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.803 0.309 -1.180 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.683 1.190 -2.725 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.097 -0.158 -3.600 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.159 -1.498 -3.354 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.803 -1.756 -0.165 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 5 104 CONECT 4 3 105 106 107 CONECT 5 3 6 36 108 CONECT 6 5 7 109 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 115 CONECT 15 9 16 116 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 117 CONECT 19 18 20 118 119 CONECT 20 19 21 22 120 CONECT 21 20 121 122 123 CONECT 22 20 124 125 126 CONECT 23 18 24 127 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 35 128 CONECT 27 26 28 129 130 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 32 131 CONECT 31 30 132 133 CONECT 32 30 33 34 134 CONECT 33 32 135 136 137 CONECT 34 32 138 139 140 CONECT 35 29 26 CONECT 36 5 37 38 CONECT 37 36 CONECT 38 36 39 141 CONECT 39 38 40 142 143 CONECT 40 39 41 144 145 CONECT 41 40 42 146 147 CONECT 42 41 43 148 149 CONECT 43 42 44 97 150 CONECT 44 43 45 151 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 152 CONECT 48 47 49 153 154 CONECT 49 48 50 51 CONECT 50 49 155 156 CONECT 51 49 CONECT 52 47 53 157 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 158 CONECT 56 55 57 159 160 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 161 CONECT 60 55 61 162 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 70 163 CONECT 64 63 65 164 165 CONECT 65 64 66 69 CONECT 66 65 67 166 CONECT 67 66 68 CONECT 68 67 69 167 CONECT 69 68 65 168 CONECT 70 63 71 169 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 81 170 CONECT 74 73 75 171 172 CONECT 75 74 76 80 CONECT 76 75 77 173 CONECT 77 76 78 174 CONECT 78 77 79 175 CONECT 79 78 80 176 CONECT 80 79 75 177 CONECT 81 73 82 178 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 88 179 CONECT 85 84 86 87 180 CONECT 86 85 181 182 183 CONECT 87 85 184 185 186 CONECT 88 84 89 187 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 188 CONECT 92 91 93 189 190 CONECT 93 92 94 191 192 CONECT 94 93 95 193 194 CONECT 95 94 195 196 CONECT 96 91 97 197 CONECT 97 96 98 43 CONECT 98 97 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 3 CONECT 105 4 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 6 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 14 CONECT 116 15 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 20 CONECT 121 21 CONECT 122 21 CONECT 123 21 CONECT 124 22 CONECT 125 22 CONECT 126 22 CONECT 127 23 CONECT 128 26 CONECT 129 27 CONECT 130 27 CONECT 131 30 CONECT 132 31 CONECT 133 31 CONECT 134 32 CONECT 135 33 CONECT 136 33 CONECT 137 33 CONECT 138 34 CONECT 139 34 CONECT 140 34 CONECT 141 38 CONECT 142 39 CONECT 143 39 CONECT 144 40 CONECT 145 40 CONECT 146 41 CONECT 147 41 CONECT 148 42 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 47 CONECT 153 48 CONECT 154 48 CONECT 155 50 CONECT 156 50 CONECT 157 52 CONECT 158 55 CONECT 159 56 CONECT 160 56 CONECT 161 59 CONECT 162 60 CONECT 163 63 CONECT 164 64 CONECT 165 64 CONECT 166 66 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 76 CONECT 174 77 CONECT 175 78 CONECT 176 79 CONECT 177 80 CONECT 178 81 CONECT 179 84 CONECT 180 85 CONECT 181 86 CONECT 182 86 CONECT 183 86 CONECT 184 87 CONECT 185 87 CONECT 186 87 CONECT 187 88 CONECT 188 91 CONECT 189 92 CONECT 190 92 CONECT 191 93 CONECT 192 93 CONECT 193 94 CONECT 194 94 CONECT 195 95 CONECT 196 95 CONECT 197 96 MASTER 0 0 0 0 0 0 0 0 197 0 400 0 END SMILES for NP0022443 (Bacitracin D1)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N=C(SC1([H])[H])[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022443 (Bacitracin D1)InChI=1S/C64H99N17O16S/c1-9-35(8)52(81-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)80-51(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,88)(H,81,89)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 3D Structure for NP0022443 (Bacitracin D1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H99N17O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1394.6600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1393.71764 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-[(1H-imidazol-5-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-[(2S)-2-{[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-({4-[(2S,5R,8S,11R,14S,17R,20S)-5-(3-aminopropyl)-11-benzyl-20-(carbamoylmethyl)-17-(carboxymethyl)-14-(3H-imidazol-4-ylmethyl)-8-isopropyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]butyl}carbamoyl)-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC(=N1)[C@@H](N)C(C)C)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H99N17O16S/c1-9-35(8)52(81-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)80-51(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,88)(H,81,89)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IJPFKEXOOCEJSM-NXISNYNLSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8572133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10396695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
