Showing NP-Card for Cyanopeptolin 1034 (NP0006358)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:23:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006358 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin 1034 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin 1034 is found in Microcystis sp. Based on a literature review very few articles have been published on Cyanopeptolin 1034. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006358 (Cyanopeptolin 1034)
Mrv1652307012119043D
152155 0 0 0 0 999 V2000
11.7255 -3.5460 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6940 -2.3917 1.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4111 -1.1199 2.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6778 0.1208 2.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8517 0.7910 1.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6779 0.0735 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9557 1.0643 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8084 0.3558 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 -0.8084 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 0.9912 -1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 0.2336 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7022 0.2864 -3.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8636 -0.2384 -4.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0799 0.5248 -4.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0394 -0.0081 -3.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1183 1.8620 -4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 0.8206 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 1.9455 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 0.0730 -1.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 0.6788 -1.1641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1305 0.5576 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -0.6345 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 1.5487 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 2.8338 1.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5402 3.9677 0.7957 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8221 5.2769 1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4625 6.4737 0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5029 6.3512 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1231 7.5399 -1.6236 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6662 2.9935 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 2.9182 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 3.2316 1.9477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 2.5587 3.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0629 3.0816 4.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3902 2.0226 5.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1549 0.8684 4.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8710 -0.3279 5.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 0.8185 3.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 1.0779 2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 0.4204 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.5339 2.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7951 1.5653 2.2117 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9012 1.2665 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9249 0.4036 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0011 0.0957 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0647 0.6644 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0640 1.5243 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 1.8131 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 0.3677 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 1.2916 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -0.6691 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -0.3440 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.9885 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3770 -2.4695 -0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6578 -3.8396 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 -3.8924 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7248 -5.1448 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2394 -6.2895 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5053 -7.5618 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -6.1816 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 -4.9627 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -3.0282 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 -3.6314 1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 -3.4829 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -2.8810 -1.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8125 -3.0148 -2.6498 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8304 -2.4706 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -4.5110 -2.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4571 -4.6936 -4.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.6001 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -1.7539 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -0.4938 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 0.0348 -1.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5997 1.1120 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1696 -4.4901 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2585 -3.6216 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4613 -3.3321 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1687 -2.3764 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0486 -2.6320 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0028 -1.3243 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2179 -0.9525 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 0.8984 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0286 -0.0489 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4622 1.7666 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4734 1.2014 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9098 -0.8206 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9876 -0.2031 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6877 1.4170 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.9076 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.9584 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 -0.8073 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 1.3368 -3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -0.3136 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 -0.1712 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0140 -1.3429 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 2.6026 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -0.8777 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 1.7653 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 1.3040 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 3.1320 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.8057 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.0020 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 5.4043 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 5.1584 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 7.3605 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 6.7203 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 6.3305 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 5.4743 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 8.3941 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 7.5363 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 3.9492 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 2.6556 3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 3.4029 3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 3.9955 4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 2.4840 5.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 1.6276 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 1.0282 4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -1.1032 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -0.4005 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 1.8644 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 2.5079 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8310 -0.0226 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7770 -0.5754 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9077 0.4243 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1497 1.9584 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 2.4943 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -0.2181 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.7071 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 -0.9565 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6263 -1.8328 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1640 -1.7494 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 -2.6065 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8559 -3.0403 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3425 -5.2455 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -7.9114 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -7.0558 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -4.9037 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -4.4924 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -3.5486 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8247 -2.5818 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 -2.6176 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 -1.3993 -3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -2.9929 -4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 -5.1087 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 -4.8561 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -3.8471 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8043 -5.6090 -4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 -4.9754 -4.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -0.6907 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4302 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 0.6714 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 1.9228 -2.9547 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
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11 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
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21 23 1 0 0 0 0
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42 43 1 0 0 0 0
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44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
41 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
53 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 20 1 0 0 0 0
39 33 1 0 0 0 0
48 43 1 0 0 0 0
61 55 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 1 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
16 96 1 0 0 0 0
19 97 1 0 0 0 0
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25101 1 0 0 0 0
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M END
3D MOL for NP0006358 (Cyanopeptolin 1034)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
11.7255 -3.5460 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6940 -2.3917 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4111 -1.1199 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.1208 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8517 0.7910 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6779 0.0735 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9557 1.0643 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8084 0.3558 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 -0.8084 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 0.9912 -1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 0.2336 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7022 0.2864 -3.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -0.2384 -4.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 0.5248 -4.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0394 -0.0081 -3.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1183 1.8620 -4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 0.8206 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 1.9455 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 0.0730 -1.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 0.6788 -1.1641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1305 0.5576 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -0.6345 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 1.5487 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 2.8338 1.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5402 3.9677 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 5.2769 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 6.4737 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 6.3512 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 7.5399 -1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 2.9935 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 2.9182 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 3.2316 1.9477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 2.5587 3.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0629 3.0816 4.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 2.0226 5.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 0.8684 4.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8710 -0.3279 5.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 0.8185 3.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 1.0779 2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 0.4204 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.5339 2.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7951 1.5653 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 1.2665 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9249 0.4036 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0011 0.0957 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0647 0.6644 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0640 1.5243 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 1.8131 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 0.3677 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 1.2916 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -0.6691 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -0.3440 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.9885 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3770 -2.4695 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -3.8396 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 -3.8924 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7248 -5.1448 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2394 -6.2895 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5053 -7.5618 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -6.1816 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 -4.9627 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -3.0282 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 -3.6314 1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
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74152 1 0
M END
3D SDF for NP0006358 (Cyanopeptolin 1034)
Mrv1652307012119043D
152155 0 0 0 0 999 V2000
11.7255 -3.5460 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6940 -2.3917 1.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4111 -1.1199 2.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.8517 0.7910 1.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.9557 1.0643 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8329 0.2336 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7022 0.2864 -3.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.0394 -0.0081 -3.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5402 3.9677 0.7957 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0816 1.3040 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 3.1320 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.8057 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.0020 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 5.4043 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8045 7.3605 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
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36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
41 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
53 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 20 1 0 0 0 0
39 33 1 0 0 0 0
48 43 1 0 0 0 0
61 55 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 1 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
16 96 1 0 0 0 0
19 97 1 0 0 0 0
20 98 1 1 0 0 0
23 99 1 0 0 0 0
24100 1 1 0 0 0
25101 1 0 0 0 0
25102 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
32111 1 0 0 0 0
33112 1 1 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 6 0 0 0
37118 1 0 0 0 0
41119 1 1 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
48126 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
53130 1 1 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
64138 1 0 0 0 0
65139 1 1 0 0 0
66140 1 6 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
73149 1 6 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006358
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)/t32-,33+,37+,38-,39+,40+,41+,43+,45+,46+/m1/s1
> <INCHI_KEY>
VRDHHEHNPQTZLR-UHFFFAOYSA-N
> <FORMULA>
C53H78N8O13
> <MOLECULAR_WEIGHT>
1035.25
> <EXACT_MASS>
1034.568834604
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
110.87263209362263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21S)-15-(4-aminobutyl)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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}-4-octanamidobutanoic acid
> <ALOGPS_LOGP>
-0.34
> <JCHEM_LOGP>
0.4736701194653337
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.420759356791029
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.793119583099942
> <JCHEM_PKA_STRONGEST_BASIC>
10.259920606121188
> <JCHEM_POLAR_SURFACE_AREA>
316.2
> <JCHEM_REFRACTIVITY>
270.47189999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21S)-15-(4-aminobutyl)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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}-4-octanamidobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006358 (Cyanopeptolin 1034)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
11.7255 -3.5460 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6940 -2.3917 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4111 -1.1199 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.1208 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8517 0.7910 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6779 0.0735 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9557 1.0643 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8084 0.3558 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 -0.8084 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 0.9912 -1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 0.2336 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7022 0.2864 -3.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -0.2384 -4.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 0.5248 -4.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0394 -0.0081 -3.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1183 1.8620 -4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 0.8206 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 1.9455 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 0.0730 -1.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 0.6788 -1.1641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1305 0.5576 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -0.6345 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 1.5487 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 2.8338 1.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5402 3.9677 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 5.2769 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 6.4737 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 6.3512 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 7.5399 -1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 2.9935 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 2.9182 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 3.2316 1.9477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 2.5587 3.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0629 3.0816 4.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 2.0226 5.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 0.8684 4.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8710 -0.3279 5.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 0.8185 3.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 1.0779 2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 0.4204 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.5339 2.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7951 1.5653 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 1.2665 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9249 0.4036 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0011 0.0957 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0647 0.6644 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0640 1.5243 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 1.8131 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 0.3677 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 1.2916 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -0.6691 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -0.3440 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.9885 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3770 -2.4695 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -3.8396 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 -3.8924 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7248 -5.1448 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2394 -6.2895 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5053 -7.5618 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -6.1816 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 -4.9627 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -3.0282 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 -3.6314 1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 -3.4829 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -2.8810 -1.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8125 -3.0148 -2.6498 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8304 -2.4706 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -4.5110 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -4.6936 -4.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.6001 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -1.7539 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -0.4938 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 0.0348 -1.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5997 1.1120 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1696 -4.4901 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2585 -3.6216 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4613 -3.3321 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1687 -2.3764 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0486 -2.6320 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0028 -1.3243 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2179 -0.9525 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 0.8984 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0286 -0.0489 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4622 1.7666 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4734 1.2014 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9098 -0.8206 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9876 -0.2031 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6877 1.4170 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 1.9076 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.9584 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 -0.8073 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 1.3368 -3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -0.3136 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 -0.1712 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0140 -1.3429 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 2.6026 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -0.8777 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 1.7653 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 1.3040 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 3.1320 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.8057 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.0020 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 5.4043 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 5.1584 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 7.3605 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 6.7203 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 6.3305 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 5.4743 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 8.3941 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 7.5363 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 3.9492 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 2.6556 3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 3.4029 3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 3.9955 4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 2.4840 5.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 1.6276 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 1.0282 4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -1.1032 4.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -0.4005 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 1.8644 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 2.5079 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8310 -0.0226 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7770 -0.5754 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9077 0.4243 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1497 1.9584 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 2.4943 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -0.2181 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.7071 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 -0.9565 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6263 -1.8328 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1640 -1.7494 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 -2.6065 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8559 -3.0403 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3425 -5.2455 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -7.9114 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -7.0558 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -4.9037 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -4.4924 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8247 -2.5818 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4950 -5.1087 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4203 -4.9754 -4.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -0.6907 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4302 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 0.6714 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 1.9228 -2.9547 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
24 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
41 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 2 0
53 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
65 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 20 1 0
39 33 1 0
48 43 1 0
61 55 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
10 90 1 0
11 91 1 1
12 92 1 0
12 93 1 0
13 94 1 0
13 95 1 0
16 96 1 0
19 97 1 0
20 98 1 1
23 99 1 0
24100 1 1
25101 1 0
25102 1 0
26103 1 0
26104 1 0
27105 1 0
27106 1 0
28107 1 0
28108 1 0
29109 1 0
29110 1 0
32111 1 0
33112 1 1
34113 1 0
34114 1 0
35115 1 0
35116 1 0
36117 1 6
37118 1 0
41119 1 1
42120 1 0
42121 1 0
44122 1 0
45123 1 0
46124 1 0
47125 1 0
48126 1 0
52127 1 0
52128 1 0
52129 1 0
53130 1 1
54131 1 0
54132 1 0
56133 1 0
57134 1 0
59135 1 0
60136 1 0
61137 1 0
64138 1 0
65139 1 1
66140 1 6
67141 1 0
67142 1 0
67143 1 0
68144 1 0
68145 1 0
69146 1 0
69147 1 0
69148 1 0
73149 1 6
74150 1 0
74151 1 0
74152 1 0
M END
PDB for NP0006358 (Cyanopeptolin 1034)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 11.726 -3.546 1.768 0.00 0.00 C+0 HETATM 2 C UNK 0 10.694 -2.392 1.887 0.00 0.00 C+0 HETATM 3 C UNK 0 11.411 -1.120 2.182 0.00 0.00 C+0 HETATM 4 C UNK 0 10.678 0.121 2.402 0.00 0.00 C+0 HETATM 5 C UNK 0 9.852 0.791 1.405 0.00 0.00 C+0 HETATM 6 C UNK 0 8.678 0.074 0.856 0.00 0.00 C+0 HETATM 7 C UNK 0 7.956 1.064 -0.116 0.00 0.00 C+0 HETATM 8 C UNK 0 6.808 0.356 -0.675 0.00 0.00 C+0 HETATM 9 O UNK 0 6.541 -0.808 -0.322 0.00 0.00 O+0 HETATM 10 N UNK 0 5.963 0.991 -1.651 0.00 0.00 N+0 HETATM 11 C UNK 0 4.833 0.234 -2.190 0.00 0.00 C+0 HETATM 12 C UNK 0 4.702 0.286 -3.666 0.00 0.00 C+0 HETATM 13 C UNK 0 5.864 -0.238 -4.413 0.00 0.00 C+0 HETATM 14 C UNK 0 7.080 0.525 -4.125 0.00 0.00 C+0 HETATM 15 O UNK 0 8.039 -0.008 -3.549 0.00 0.00 O+0 HETATM 16 O UNK 0 7.118 1.862 -4.520 0.00 0.00 O+0 HETATM 17 C UNK 0 3.553 0.821 -1.636 0.00 0.00 C+0 HETATM 18 O UNK 0 3.577 1.946 -1.136 0.00 0.00 O+0 HETATM 19 N UNK 0 2.357 0.073 -1.696 0.00 0.00 N+0 HETATM 20 C UNK 0 1.125 0.679 -1.164 0.00 0.00 C+0 HETATM 21 C UNK 0 1.131 0.558 0.325 0.00 0.00 C+0 HETATM 22 O UNK 0 0.924 -0.635 0.740 0.00 0.00 O+0 HETATM 23 N UNK 0 1.328 1.549 1.267 0.00 0.00 N+0 HETATM 24 C UNK 0 0.744 2.834 1.461 0.00 0.00 C+0 HETATM 25 C UNK 0 1.540 3.968 0.796 0.00 0.00 C+0 HETATM 26 C UNK 0 0.822 5.277 1.081 0.00 0.00 C+0 HETATM 27 C UNK 0 1.462 6.474 0.478 0.00 0.00 C+0 HETATM 28 C UNK 0 1.503 6.351 -1.024 0.00 0.00 C+0 HETATM 29 N UNK 0 2.123 7.540 -1.624 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.666 2.994 1.061 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.972 2.918 -0.179 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.751 3.232 1.948 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.930 2.559 3.193 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.063 3.082 4.046 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.390 2.023 5.109 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.155 0.868 4.497 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.871 -0.328 5.158 0.00 0.00 O+0 HETATM 38 N UNK 0 -3.629 0.819 3.086 0.00 0.00 N+0 HETATM 39 C UNK 0 -2.260 1.078 2.937 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.242 0.420 2.656 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.678 0.534 2.142 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.795 1.565 2.212 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.901 1.266 1.267 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.925 0.404 1.677 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.001 0.096 0.881 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.065 0.664 -0.369 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.064 1.524 -0.804 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.005 1.813 0.009 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.323 0.368 0.737 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.557 1.292 0.265 0.00 0.00 O+0 HETATM 51 N UNK 0 -4.711 -0.669 -0.160 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.665 -0.344 -1.571 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.137 -1.988 0.208 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.377 -2.470 -0.564 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.658 -3.840 -0.018 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.443 -3.892 1.108 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.725 -5.145 1.633 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.239 -6.290 1.053 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.505 -7.562 1.558 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.459 -6.182 -0.072 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.159 -4.963 -0.620 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.097 -3.028 0.285 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.088 -3.631 1.450 0.00 0.00 O+0 HETATM 64 N UNK 0 -3.147 -3.483 -0.623 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.966 -2.881 -1.202 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.813 -3.015 -2.650 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.830 -2.471 -3.565 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.634 -4.511 -2.973 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.457 -4.694 -4.466 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.575 -1.600 -0.556 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.882 -1.754 0.703 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.033 -0.494 -1.041 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.074 0.035 -1.823 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.600 1.112 -2.803 0.00 0.00 C+0 HETATM 75 H UNK 0 11.170 -4.490 1.620 0.00 0.00 H+0 HETATM 76 H UNK 0 12.258 -3.622 2.732 0.00 0.00 H+0 HETATM 77 H UNK 0 12.461 -3.332 0.978 0.00 0.00 H+0 HETATM 78 H UNK 0 10.169 -2.376 0.926 0.00 0.00 H+0 HETATM 79 H UNK 0 10.049 -2.632 2.754 0.00 0.00 H+0 HETATM 80 H UNK 0 12.003 -1.324 3.134 0.00 0.00 H+0 HETATM 81 H UNK 0 12.218 -0.953 1.375 0.00 0.00 H+0 HETATM 82 H UNK 0 11.445 0.898 2.784 0.00 0.00 H+0 HETATM 83 H UNK 0 10.029 -0.049 3.354 0.00 0.00 H+0 HETATM 84 H UNK 0 9.462 1.767 1.863 0.00 0.00 H+0 HETATM 85 H UNK 0 10.473 1.201 0.533 0.00 0.00 H+0 HETATM 86 H UNK 0 8.910 -0.821 0.258 0.00 0.00 H+0 HETATM 87 H UNK 0 7.988 -0.203 1.656 0.00 0.00 H+0 HETATM 88 H UNK 0 8.688 1.417 -0.859 0.00 0.00 H+0 HETATM 89 H UNK 0 7.633 1.908 0.512 0.00 0.00 H+0 HETATM 90 H UNK 0 6.201 1.958 -1.926 0.00 0.00 H+0 HETATM 91 H UNK 0 4.947 -0.807 -1.851 0.00 0.00 H+0 HETATM 92 H UNK 0 4.441 1.337 -3.951 0.00 0.00 H+0 HETATM 93 H UNK 0 3.770 -0.314 -3.923 0.00 0.00 H+0 HETATM 94 H UNK 0 5.635 -0.171 -5.522 0.00 0.00 H+0 HETATM 95 H UNK 0 6.014 -1.343 -4.259 0.00 0.00 H+0 HETATM 96 H UNK 0 7.431 2.603 -3.919 0.00 0.00 H+0 HETATM 97 H UNK 0 2.361 -0.878 -2.108 0.00 0.00 H+0 HETATM 98 H UNK 0 1.227 1.765 -1.342 0.00 0.00 H+0 HETATM 99 H UNK 0 2.082 1.304 2.019 0.00 0.00 H+0 HETATM 100 H UNK 0 0.778 3.132 2.561 0.00 0.00 H+0 HETATM 101 H UNK 0 1.714 3.806 -0.260 0.00 0.00 H+0 HETATM 102 H UNK 0 2.499 4.002 1.369 0.00 0.00 H+0 HETATM 103 H UNK 0 0.658 5.404 2.176 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.209 5.158 0.653 0.00 0.00 H+0 HETATM 105 H UNK 0 0.805 7.361 0.698 0.00 0.00 H+0 HETATM 106 H UNK 0 2.442 6.720 0.913 0.00 0.00 H+0 HETATM 107 H UNK 0 0.457 6.330 -1.408 0.00 0.00 H+0 HETATM 108 H UNK 0 2.096 5.474 -1.320 0.00 0.00 H+0 HETATM 109 H UNK 0 1.645 8.394 -1.319 0.00 0.00 H+0 HETATM 110 H UNK 0 3.151 7.536 -1.540 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.502 3.949 1.700 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.007 2.656 3.787 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.934 3.403 3.478 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.700 3.995 4.592 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.928 2.484 5.962 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.407 1.628 5.432 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.204 1.028 4.574 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.269 -1.103 4.724 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.153 -0.401 2.504 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.132 1.864 3.183 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.323 2.508 1.772 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.831 -0.023 2.674 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.777 -0.575 1.228 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.908 0.424 -0.992 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.150 1.958 -1.804 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.203 2.494 -0.321 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.606 -0.218 -1.937 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.074 0.707 -1.706 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.265 -0.957 -2.227 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.626 -1.833 1.234 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.164 -1.749 -0.384 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.066 -2.607 -1.621 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.856 -3.040 1.615 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.342 -5.245 2.525 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.850 -7.911 2.234 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.063 -7.056 -0.549 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.554 -4.904 -1.501 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.297 -4.492 -0.957 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.077 -3.549 -0.849 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.825 -2.582 -2.946 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.844 -2.618 -3.164 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.699 -1.399 -3.808 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.752 -2.993 -4.562 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.495 -5.109 -2.659 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.747 -4.856 -2.407 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.941 -3.847 -4.925 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.804 -5.609 -4.576 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.420 -4.975 -4.930 0.00 0.00 H+0 HETATM 149 H UNK 0 0.393 -0.691 -2.572 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.588 1.430 -2.399 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.836 0.671 -3.798 0.00 0.00 H+0 HETATM 152 H UNK 0 0.109 1.923 -2.955 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 90 CONECT 11 10 12 17 91 CONECT 12 11 13 92 93 CONECT 13 12 14 94 95 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 96 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 97 CONECT 20 19 21 73 98 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 99 CONECT 24 23 25 30 100 CONECT 25 24 26 101 102 CONECT 26 25 27 103 104 CONECT 27 26 28 105 106 CONECT 28 27 29 107 108 CONECT 29 28 109 110 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 111 CONECT 33 32 34 39 112 CONECT 34 33 35 113 114 CONECT 35 34 36 115 116 CONECT 36 35 37 38 117 CONECT 37 36 118 CONECT 38 36 39 41 CONECT 39 38 40 33 CONECT 40 39 CONECT 41 38 42 49 119 CONECT 42 41 43 120 121 CONECT 43 42 44 48 CONECT 44 43 45 122 CONECT 45 44 46 123 CONECT 46 45 47 124 CONECT 47 46 48 125 CONECT 48 47 43 126 CONECT 49 41 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 127 128 129 CONECT 53 51 54 62 130 CONECT 54 53 55 131 132 CONECT 55 54 56 61 CONECT 56 55 57 133 CONECT 57 56 58 134 CONECT 58 57 59 60 CONECT 59 58 135 CONECT 60 58 61 136 CONECT 61 60 55 137 CONECT 62 53 63 64 CONECT 63 62 CONECT 64 62 65 138 CONECT 65 64 66 70 139 CONECT 66 65 67 68 140 CONECT 67 66 141 142 143 CONECT 68 66 69 144 145 CONECT 69 68 146 147 148 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 20 149 CONECT 74 73 150 151 152 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 10 CONECT 91 11 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 16 CONECT 97 19 CONECT 98 20 CONECT 99 23 CONECT 100 24 CONECT 101 25 CONECT 102 25 CONECT 103 26 CONECT 104 26 CONECT 105 27 CONECT 106 27 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 29 CONECT 111 32 CONECT 112 33 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 52 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 54 CONECT 132 54 CONECT 133 56 CONECT 134 57 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 64 CONECT 139 65 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 69 CONECT 149 73 CONECT 150 74 CONECT 151 74 CONECT 152 74 MASTER 0 0 0 0 0 0 0 0 152 0 310 0 END SMILES for NP0006358 (Cyanopeptolin 1034)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0006358 (Cyanopeptolin 1034)InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)/t32-,33+,37+,38-,39+,40+,41+,43+,45+,46+/m1/s1 3D Structure for NP0006358 (Cyanopeptolin 1034) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H78N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.56883 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21S)-15-(4-aminobutyl)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21S)-15-(4-aminobutyl)-2-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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}-4-octanamidobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)NC(CCC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CCCCN)NC1=O)C2=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H78N8O13/c1-6-8-9-10-14-20-42(63)55-38(26-28-44(65)66)48(68)59-46-33(4)74-53(73)45(32(3)7-2)58-49(69)40(30-35-21-23-36(62)24-22-35)60(5)52(72)41(31-34-17-12-11-13-18-34)61-43(64)27-25-39(51(61)71)57-47(67)37(56-50(46)70)19-15-16-29-54/h11-13,17-18,21-24,32-33,37-41,43,45-46,62,64H,6-10,14-16,19-20,25-31,54H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRDHHEHNPQTZLR-UHFFFAOYSA-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 | NPA027633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683912 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
