Showing NP-Card for Oscillapeptin J (NP0004561)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:01:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oscillapeptin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulfooxy)propylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Oscillapeptin J is found in Planktothrix rubescens. Oscillapeptin J was first documented in 2003 (PMID: 12662108). Based on a literature review very few articles have been published on (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(sulfooxy)propylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004561 (Oscillapeptin J)
Mrv1652307012117533D
144147 0 0 0 0 999 V2000
0.9072 -6.3224 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0636 6.9832 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 7.3118 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3409 3.1419 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 1.4446 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -0.2696 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -2.2556 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7057 -2.3993 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004561 (Oscillapeptin J)
RDKit 3D
144147 0 0 0 0 0 0 0 0999 V2000
0.9072 -6.3224 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -4.7896 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -4.2690 1.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4444 -4.6720 2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -2.7512 1.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.7774 -1.9649 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 0.0520 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5070 0.8467 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3882 3.1218 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 2.0542 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4699 0.9889 -0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.5604 -0.3313 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4038 -1.6473 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 -1.5965 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6713 -2.5011 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2765 -3.5202 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2092 -4.4343 3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 -3.5973 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -2.6968 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -1.5519 -1.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -0.7208 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 0.3890 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1899 -1.1403 -3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6876 -2.3436 -3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6401 -1.3672 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 -2.3895 -1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4148 -2.6123 -1.4674 S 0 0 2 0 0 6 0 0 0 0 0 0
10.6350 -3.8594 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9413 -1.3837 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1169 -2.8207 -2.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 0.1315 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4644 0.6097 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -1.2119 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -2.3312 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4072 -6.6462 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -6.7203 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7316 -4.3749 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4591 -2.4188 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0526 -1.3165 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.2710 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 -0.2369 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5766 1.2638 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0893 2.4869 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 0.8433 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5471 1.2455 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 2.4142 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.9495 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 4.5151 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 3.6793 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 2.3281 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 1.7823 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 4.4069 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 4.7532 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.1575 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 4.8332 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 3.9673 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 6.2691 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 5.9223 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 6.9832 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 7.3118 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7670 1.4446 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -0.2696 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -2.2556 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 -0.5249 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 0.2488 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1002 -0.8107 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7057 -2.3993 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4282 -5.2992 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -4.4048 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -2.7750 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -2.4832 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 -0.3331 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9684 -3.0931 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1074 -0.4362 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2187 -1.5980 -3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -3.7757 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2449 1.2344 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3114 1.2545 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 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 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
22 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
29 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
68 67 1 6
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68 70 2 0
68 71 1 0
48 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 2 0
75 5 1 0
17 11 1 0
32 26 1 0
60 54 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 6
4 83 1 0
4 84 1 0
4 85 1 0
5 86 1 1
6 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
19 96 1 0
19 97 1 0
19 98 1 0
22 99 1 1
23100 1 6
24101 1 0
24102 1 0
24103 1 0
25104 1 0
29105 1 1
30106 1 0
30107 1 0
31108 1 0
31109 1 0
32110 1 1
33111 1 0
34112 1 0
37113 1 1
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
43120 1 0
43121 1 0
44122 1 0
44123 1 0
45124 1 0
48125 1 6
49126 1 0
52127 1 1
53128 1 0
53129 1 0
55130 1 0
56131 1 0
58132 1 0
59133 1 0
60134 1 0
61135 1 0
64136 1 6
65137 1 0
66138 1 0
66139 1 0
71140 1 0
72141 1 1
73142 1 0
73143 1 0
73144 1 0
M END
3D SDF for NP0004561 (Oscillapeptin J)
Mrv1652307012117533D
144147 0 0 0 0 999 V2000
0.9072 -6.3224 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -4.7896 0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3947 -4.2690 1.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6266 -2.1838 1.9607 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -1.4992 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -0.2108 1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -1.9239 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3148 -3.3687 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5829 -3.6884 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 -3.3943 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -3.7296 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0949 -4.3562 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3362 -4.6906 -1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -4.6399 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6872 -4.3050 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7774 -1.9649 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 0.0520 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 0.6946 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9256 0.8455 -0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9347 1.4120 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 1.5752 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3664 3.0869 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9491 3.3946 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.8489 3.1882 2.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1776 2.6227 2.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1943 3.5568 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2568 4.2565 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5543 4.6912 -0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3699 5.9965 -1.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9304 7.1428 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8219 8.3407 -1.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 9.1252 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 8.8740 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 10.2638 -2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 3.1218 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 2.0542 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 1.9507 1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 0.9889 -0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5459 0.0813 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 -0.3313 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 0.0939 -1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 -1.2665 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3732 -0.7259 1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4038 -1.6473 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 -1.5965 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6713 -2.5011 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2765 -3.5202 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2092 -4.4343 3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 -3.5973 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -2.6968 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -1.5519 -1.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -0.7208 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 0.3890 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1899 -1.1403 -3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6876 -2.3436 -3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6401 -1.3672 -2.6692 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7513 -2.3895 -1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4148 -2.6123 -1.4674 S 0 0 2 0 0 6 0 0 0 0 0 0
10.6350 -3.8594 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9413 -1.3837 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1169 -2.8207 -2.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 0.1315 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4644 0.6097 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -1.2119 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -2.3312 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4072 -6.6462 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -6.7203 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -6.6914 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9202 -4.5047 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2293 -5.5490 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.4188 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -2.3104 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4868 -4.0196 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -2.8956 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9023 -3.4909 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 -5.1422 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2617 -2.8934 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.3165 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.2710 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 -0.2369 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5766 1.2638 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0893 2.4869 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 0.8433 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5471 1.2455 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 2.4142 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.9495 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 4.5151 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 3.6793 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 2.3281 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3386 4.8332 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 3.9673 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 6.2691 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 5.9223 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6920 7.3118 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7670 1.4446 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -0.2696 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -2.2556 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 -0.5249 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 0.2488 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1002 -0.8107 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7057 -2.3993 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4282 -5.2992 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -4.4048 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -2.7750 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -2.4832 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 -0.3331 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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6 7 1 0 0 0 0
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7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
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9 18 1 0 0 0 0
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30 31 1 0 0 0 0
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34 35 1 0 0 0 0
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35 37 1 0 0 0 0
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75 5 1 0 0 0 0
17 11 1 0 0 0 0
32 26 1 0 0 0 0
60 54 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 1 0 0 0
23100 1 6 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 0 0 0 0
29105 1 1 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 1 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
37113 1 1 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
48125 1 6 0 0 0
49126 1 0 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 0 0 0 0
64136 1 6 0 0 0
65137 1 0 0 0 0
66138 1 0 0 0 0
66139 1 0 0 0 0
71140 1 0 0 0 0
72141 1 1 0 0 0
73142 1 0 0 0 0
73143 1 0 0 0 0
73144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004561
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[S](=O)(=O)O[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[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])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25-,30+,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1
> <INCHI_KEY>
TYSLVBJOPFOBFU-KHIPEBSYSA-N
> <FORMULA>
C47H68N10O18S
> <MOLECULAR_WEIGHT>
1093.17
> <EXACT_MASS>
1092.443376564
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
108.94671654665717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
-0.51
> <JCHEM_LOGP>
-3.2306175907155525
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.187960518358762
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.92017568882246
> <JCHEM_PKA_STRONGEST_BASIC>
10.730565190626276
> <JCHEM_POLAR_SURFACE_AREA>
441.57000000000005
> <JCHEM_REFRACTIVITY>
263.54540000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004561 (Oscillapeptin J)
RDKit 3D
144147 0 0 0 0 0 0 0 0999 V2000
0.9072 -6.3224 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -4.7896 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -4.2690 1.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4444 -4.6720 2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -2.7512 1.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6266 -2.1838 1.9607 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -1.4992 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -0.2108 1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -1.9239 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3148 -3.3687 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 -3.6884 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 -3.3943 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -3.7296 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0949 -4.3562 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3362 -4.6906 -1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -4.6399 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6872 -4.3050 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 -1.2638 -0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -1.9649 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 0.0520 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 0.6946 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 0.8467 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9256 0.8455 -0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9347 1.4120 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 1.5752 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 2.1799 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 3.0869 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 3.6904 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 3.3946 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2028 4.1306 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 3.1882 2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 2.6227 2.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1943 3.5568 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 4.1148 -0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 4.0810 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 3.8776 -2.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 4.2565 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5543 4.6912 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 5.9965 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 7.1428 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 8.3407 -1.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 9.1252 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 8.8740 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 10.2638 -2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 3.1218 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 2.0542 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 1.9507 1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 0.9889 -0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5459 0.0813 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 -0.3313 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 0.0939 -1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 -1.2665 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3732 -0.7259 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4038 -1.6473 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 -1.5965 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6713 -2.5011 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2765 -3.5202 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2092 -4.4343 3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 -3.5973 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 -2.6968 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -1.5519 -1.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -0.7208 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 0.3890 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1899 -1.1403 -3.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6876 -2.3436 -3.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6401 -1.3672 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 -2.3895 -1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4148 -2.6123 -1.4674 S 0 0 2 0 0 6 0 0 0 0 0 0
10.6350 -3.8594 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9413 -1.3837 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1169 -2.8207 -2.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 0.1315 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4644 0.6097 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -1.2119 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -2.3312 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -3.1015 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -6.6462 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -6.7203 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -6.6914 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -4.3749 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -4.5047 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -4.7142 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -5.0370 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 -3.8275 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 -5.5490 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.4188 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -2.3104 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 -1.4530 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4726 -3.5952 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 -4.0196 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -2.8956 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9023 -3.4909 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 -5.1422 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9793 -5.1354 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -4.5913 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 -1.9892 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 -2.8934 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.3165 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.2710 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 -0.2369 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5766 1.2638 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0893 2.4869 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 0.8433 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5471 1.2455 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 2.4142 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 4.9495 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 4.5151 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 3.6793 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 2.3281 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 1.7823 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 4.4069 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 4.7532 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.1575 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 4.8332 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 3.9673 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 6.2691 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 5.9223 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 6.9832 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 7.3118 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 9.0792 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 8.4718 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 11.2400 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 10.1579 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 3.1419 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 1.4446 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -0.2696 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -2.2556 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 -0.5249 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 0.2488 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1002 -0.8107 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7057 -2.3993 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4282 -5.2992 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -4.4048 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -2.7750 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -2.4832 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 -0.3331 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9684 -3.0931 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1074 -0.4362 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2187 -1.5980 -3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0081 -3.7757 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 0.3227 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 1.2344 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -0.2540 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 1.2545 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 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 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
22 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
29 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
68 67 1 6
68 69 2 0
68 70 2 0
68 71 1 0
48 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 2 0
75 5 1 0
17 11 1 0
32 26 1 0
60 54 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 6
4 83 1 0
4 84 1 0
4 85 1 0
5 86 1 1
6 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
19 96 1 0
19 97 1 0
19 98 1 0
22 99 1 1
23100 1 6
24101 1 0
24102 1 0
24103 1 0
25104 1 0
29105 1 1
30106 1 0
30107 1 0
31108 1 0
31109 1 0
32110 1 1
33111 1 0
34112 1 0
37113 1 1
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
43120 1 0
43121 1 0
44122 1 0
44123 1 0
45124 1 0
48125 1 6
49126 1 0
52127 1 1
53128 1 0
53129 1 0
55130 1 0
56131 1 0
58132 1 0
59133 1 0
60134 1 0
61135 1 0
64136 1 6
65137 1 0
66138 1 0
66139 1 0
71140 1 0
72141 1 1
73142 1 0
73143 1 0
73144 1 0
M END
PDB for NP0004561 (Oscillapeptin J)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 0.907 -6.322 0.916 0.00 0.00 C+0 HETATM 2 C UNK 0 0.860 -4.790 0.838 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.395 -4.269 1.493 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.444 -4.672 2.940 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.481 -2.751 1.341 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.627 -2.184 1.961 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.749 -1.499 1.540 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.783 -0.211 1.762 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.001 -1.924 0.854 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.315 -3.369 0.928 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.583 -3.688 0.279 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.775 -3.394 0.958 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.990 -3.730 0.403 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.095 -4.356 -0.817 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.336 -4.691 -1.369 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.916 -4.640 -1.472 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.687 -4.305 -0.919 0.00 0.00 C+0 HETATM 18 N UNK 0 -4.147 -1.264 -0.410 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.777 -1.965 -1.664 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.601 0.052 -0.523 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.141 0.695 -1.546 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.507 0.847 0.307 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.926 0.846 -0.282 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.935 1.412 0.679 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.923 1.575 -1.441 0.00 0.00 O+0 HETATM 26 N UNK 0 -5.017 2.180 0.591 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.366 3.087 -0.266 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.673 3.690 -1.313 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.949 3.395 0.225 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.203 4.131 1.524 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.849 3.188 2.489 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.178 2.623 2.013 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.194 3.557 2.142 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.197 4.115 -0.743 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.802 4.081 -0.965 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.389 3.878 -2.168 0.00 0.00 O+0 HETATM 37 C UNK 0 0.257 4.256 0.050 0.00 0.00 C+0 HETATM 38 C UNK 0 1.554 4.691 -0.584 0.00 0.00 C+0 HETATM 39 C UNK 0 1.370 5.997 -1.291 0.00 0.00 C+0 HETATM 40 C UNK 0 0.930 7.143 -0.432 0.00 0.00 C+0 HETATM 41 N UNK 0 0.822 8.341 -1.264 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.215 9.125 -1.192 0.00 0.00 C+0 HETATM 43 N UNK 0 -1.296 8.874 -0.313 0.00 0.00 N+0 HETATM 44 N UNK 0 -0.274 10.264 -2.014 0.00 0.00 N+0 HETATM 45 N UNK 0 0.388 3.122 0.939 0.00 0.00 N+0 HETATM 46 C UNK 0 1.262 2.054 0.946 0.00 0.00 C+0 HETATM 47 O UNK 0 2.029 1.951 1.991 0.00 0.00 O+0 HETATM 48 C UNK 0 1.470 0.989 -0.058 0.00 0.00 C+0 HETATM 49 N UNK 0 2.546 0.081 0.314 0.00 0.00 N+0 HETATM 50 C UNK 0 3.560 -0.331 -0.557 0.00 0.00 C+0 HETATM 51 O UNK 0 3.569 0.094 -1.733 0.00 0.00 O+0 HETATM 52 C UNK 0 4.628 -1.266 -0.122 0.00 0.00 C+0 HETATM 53 C UNK 0 5.373 -0.726 1.080 0.00 0.00 C+0 HETATM 54 C UNK 0 6.404 -1.647 1.559 0.00 0.00 C+0 HETATM 55 C UNK 0 7.737 -1.597 1.243 0.00 0.00 C+0 HETATM 56 C UNK 0 8.671 -2.501 1.717 0.00 0.00 C+0 HETATM 57 C UNK 0 8.277 -3.520 2.552 0.00 0.00 C+0 HETATM 58 O UNK 0 9.209 -4.434 3.032 0.00 0.00 O+0 HETATM 59 C UNK 0 6.944 -3.597 2.886 0.00 0.00 C+0 HETATM 60 C UNK 0 6.035 -2.697 2.411 0.00 0.00 C+0 HETATM 61 N UNK 0 5.437 -1.552 -1.270 0.00 0.00 N+0 HETATM 62 C UNK 0 6.435 -0.721 -1.809 0.00 0.00 C+0 HETATM 63 O UNK 0 6.721 0.389 -1.308 0.00 0.00 O+0 HETATM 64 C UNK 0 7.190 -1.140 -3.009 0.00 0.00 C+0 HETATM 65 O UNK 0 6.688 -2.344 -3.531 0.00 0.00 O+0 HETATM 66 C UNK 0 8.640 -1.367 -2.669 0.00 0.00 C+0 HETATM 67 O UNK 0 8.751 -2.389 -1.749 0.00 0.00 O+0 HETATM 68 S UNK 0 10.415 -2.612 -1.467 0.00 0.00 S+0 HETATM 69 O UNK 0 10.635 -3.859 -0.667 0.00 0.00 O+0 HETATM 70 O UNK 0 10.941 -1.384 -0.806 0.00 0.00 O+0 HETATM 71 O UNK 0 11.117 -2.821 -2.996 0.00 0.00 O+0 HETATM 72 C UNK 0 0.210 0.132 -0.239 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.464 0.610 -1.506 0.00 0.00 C+0 HETATM 74 O UNK 0 0.516 -1.212 -0.420 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.198 -2.331 -0.048 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.672 -3.102 -0.957 0.00 0.00 O+0 HETATM 77 H UNK 0 1.407 -6.646 1.843 0.00 0.00 H+0 HETATM 78 H UNK 0 1.492 -6.720 0.046 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.137 -6.691 0.838 0.00 0.00 H+0 HETATM 80 H UNK 0 1.732 -4.375 1.387 0.00 0.00 H+0 HETATM 81 H UNK 0 0.920 -4.505 -0.223 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.242 -4.714 0.899 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.483 -5.037 3.133 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.162 -3.828 3.612 0.00 0.00 H+0 HETATM 85 H UNK 0 0.229 -5.549 3.082 0.00 0.00 H+0 HETATM 86 H UNK 0 0.459 -2.419 1.913 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.583 -2.310 3.055 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.833 -1.453 1.504 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.473 -3.595 2.029 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.487 -4.020 0.550 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.761 -2.896 1.932 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.902 -3.491 0.947 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.347 -5.142 -2.255 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.979 -5.135 -2.437 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.830 -4.591 -1.502 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.679 -1.989 -2.293 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.262 -2.893 -1.485 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.053 -1.317 -2.235 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.653 0.271 1.272 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.201 -0.237 -0.465 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.577 1.264 1.718 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.089 2.487 0.523 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.901 0.843 0.637 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.547 1.246 -2.119 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.524 2.414 0.494 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.924 4.949 1.260 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.288 4.515 1.990 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.060 3.679 3.460 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.188 2.328 2.697 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.415 1.782 2.679 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.993 4.407 1.655 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.760 4.753 -1.387 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.024 5.157 0.695 0.00 0.00 H+0 HETATM 114 H UNK 0 2.339 4.833 0.190 0.00 0.00 H+0 HETATM 115 H UNK 0 1.881 3.967 -1.368 0.00 0.00 H+0 HETATM 116 H UNK 0 2.312 6.269 -1.868 0.00 0.00 H+0 HETATM 117 H UNK 0 0.605 5.922 -2.119 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.064 6.983 0.024 0.00 0.00 H+0 HETATM 119 H UNK 0 1.692 7.312 0.352 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.240 9.079 0.705 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.189 8.472 -0.668 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.080 11.240 -1.677 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.523 10.158 -3.028 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.341 3.142 1.736 0.00 0.00 H+0 HETATM 125 H UNK 0 1.767 1.445 -1.016 0.00 0.00 H+0 HETATM 126 H UNK 0 2.535 -0.270 1.305 0.00 0.00 H+0 HETATM 127 H UNK 0 4.219 -2.256 0.236 0.00 0.00 H+0 HETATM 128 H UNK 0 4.625 -0.525 1.885 0.00 0.00 H+0 HETATM 129 H UNK 0 5.812 0.249 0.802 0.00 0.00 H+0 HETATM 130 H UNK 0 8.100 -0.811 0.599 0.00 0.00 H+0 HETATM 131 H UNK 0 9.706 -2.399 1.434 0.00 0.00 H+0 HETATM 132 H UNK 0 9.428 -5.299 2.528 0.00 0.00 H+0 HETATM 133 H UNK 0 6.638 -4.405 3.546 0.00 0.00 H+0 HETATM 134 H UNK 0 4.997 -2.775 2.687 0.00 0.00 H+0 HETATM 135 H UNK 0 5.293 -2.483 -1.797 0.00 0.00 H+0 HETATM 136 H UNK 0 7.148 -0.333 -3.790 0.00 0.00 H+0 HETATM 137 H UNK 0 6.968 -3.093 -2.945 0.00 0.00 H+0 HETATM 138 H UNK 0 9.107 -0.436 -2.245 0.00 0.00 H+0 HETATM 139 H UNK 0 9.219 -1.598 -3.604 0.00 0.00 H+0 HETATM 140 H UNK 0 11.008 -3.776 -3.273 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.378 0.323 0.678 0.00 0.00 H+0 HETATM 142 H UNK 0 0.245 1.234 -2.079 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.830 -0.254 -2.115 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.311 1.254 -1.203 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 5 82 CONECT 4 3 83 84 85 CONECT 5 3 6 75 86 CONECT 6 5 7 87 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 88 CONECT 10 9 11 89 90 CONECT 11 10 12 17 CONECT 12 11 13 91 CONECT 13 12 14 92 CONECT 14 13 15 16 CONECT 15 14 93 CONECT 16 14 17 94 CONECT 17 16 11 95 CONECT 18 9 19 20 CONECT 19 18 96 97 98 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 26 99 CONECT 23 22 24 25 100 CONECT 24 23 101 102 103 CONECT 25 23 104 CONECT 26 22 27 32 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 105 CONECT 30 29 31 106 107 CONECT 31 30 32 108 109 CONECT 32 31 33 26 110 CONECT 33 32 111 CONECT 34 29 35 112 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 45 113 CONECT 38 37 39 114 115 CONECT 39 38 40 116 117 CONECT 40 39 41 118 119 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 120 121 CONECT 44 42 122 123 CONECT 45 37 46 124 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 72 125 CONECT 49 48 50 126 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 61 127 CONECT 53 52 54 128 129 CONECT 54 53 55 60 CONECT 55 54 56 130 CONECT 56 55 57 131 CONECT 57 56 58 59 CONECT 58 57 132 CONECT 59 57 60 133 CONECT 60 59 54 134 CONECT 61 52 62 135 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 136 CONECT 65 64 137 CONECT 66 64 67 138 139 CONECT 67 66 68 CONECT 68 67 69 70 71 CONECT 69 68 CONECT 70 68 CONECT 71 68 140 CONECT 72 48 73 74 141 CONECT 73 72 142 143 144 CONECT 74 72 75 CONECT 75 74 76 5 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 19 CONECT 97 19 CONECT 98 19 CONECT 99 22 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 31 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 37 CONECT 114 38 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 48 CONECT 126 49 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 55 CONECT 131 56 CONECT 132 58 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 64 CONECT 137 65 CONECT 138 66 CONECT 139 66 CONECT 140 71 CONECT 141 72 CONECT 142 73 CONECT 143 73 CONECT 144 73 MASTER 0 0 0 0 0 0 0 0 144 0 294 0 END SMILES for NP0004561 (Oscillapeptin J)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[S](=O)(=O)O[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[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])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0004561 (Oscillapeptin J)InChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25-,30+,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1 3D Structure for NP0004561 (Oscillapeptin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H68N10O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1093.1700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1092.44338 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25-,30+,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TYSLVBJOPFOBFU-KHIPEBSYSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA007570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10258059 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11768341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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