Showing NP-Card for Anacyclamide D10 (NP0008909)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:24:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide D10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide D10 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide D10. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008909 (Anacyclamide D10)
Mrv1652307012120293D
153158 0 0 0 0 999 V2000
6.7320 -0.7824 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.5121 -1.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4387 1.4817 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 0.3753 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2899 1.6603 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 1.9491 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 2.9310 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 1.2456 1.9264 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4928 1.0455 1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 2.0399 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 1.6883 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 3.4688 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6700 4.3616 1.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9901 5.7503 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 6.6437 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 7.9669 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 8.4169 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 7.5264 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 6.1977 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 3.8517 -0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 4.5483 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 5.6276 -2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 4.3482 -1.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 5.4900 -2.0327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6730 6.7924 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 7.1532 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 7.6551 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 3.9503 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 3.4982 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 3.9175 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 2.5181 -1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1289 2.5196 -0.9243 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7102 3.8534 -1.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4581 4.2420 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7821 5.5767 -3.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 3.4280 -3.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.2341 -0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -0.0502 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 -0.8562 -1.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -0.6962 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3646 -0.5319 1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4035 -1.2112 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -2.3950 2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4128 -2.7035 3.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 -1.7720 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6307 -1.5856 3.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -0.5060 3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7515 0.4143 2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4345 0.2564 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 -0.8394 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 -2.0320 -0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3459 -2.9824 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 -3.1957 -2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -3.8233 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4101 -5.2523 -1.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7913 -5.4440 -2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -5.5575 -3.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -5.7615 -5.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -5.7845 -4.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 -5.5923 -3.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 -3.7772 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -4.4956 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 -5.1558 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -4.6491 0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0224 -6.1540 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -4.2366 1.6119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 -3.3474 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -2.3303 2.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -3.3560 0.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2878 -4.6835 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3980 -5.7845 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6746 -7.0857 0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 -5.6283 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -3.1011 1.8021 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -3.1305 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2881 -3.6751 2.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 -2.5803 0.2906 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0792 -3.6496 -0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2732 -3.4951 0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1586 -2.1380 1.3104 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0453 -1.5131 0.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 -0.1760 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6552 0.7045 0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0288 -0.5577 -3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 -1.1703 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9679 -1.5628 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 0.9294 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3288 0.9358 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6403 1.6897 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 2.4296 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -0.2798 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 2.4776 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 1.8097 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 0.2671 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 0.0379 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 3.4219 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 4.0225 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 4.2267 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 6.3158 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 8.6397 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 9.4513 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 7.9349 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.5667 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 3.4817 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 3.4719 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 5.2382 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 5.5502 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 6.8552 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 7.7075 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 3.9705 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 2.8335 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 2.3069 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 1.7935 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 3.8615 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3641 4.6716 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3310 6.2087 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 5.9301 -4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 1.3036 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5053 -0.0300 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 0.5586 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -0.8515 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 -2.9533 2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5888 -3.5397 4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1617 -2.3004 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4248 -0.3799 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2921 1.2923 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 0.9859 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 -2.3147 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -3.4893 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -5.9360 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 -5.5694 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -5.5004 -3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 -5.9278 -5.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 -5.5756 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -3.0644 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 -4.1505 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 -6.3328 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 -6.7198 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -6.5290 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -4.7182 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -2.5859 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -4.5868 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -4.9161 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -7.4861 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -7.6205 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -2.8685 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -2.3018 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3422 -3.4070 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -4.6695 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -4.3183 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1799 -3.5805 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1165 -1.6014 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0292 -2.1248 2.4093 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
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10 12 1 0 0 0 0
12 13 1 0 0 0 0
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43 44 1 0 0 0 0
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48 49 1 0 0 0 0
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40 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
54 61 1 0 0 0 0
61 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
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
69 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 4 1 0 0 0 0
19 14 1 0 0 0 0
50 42 1 0 0 0 0
60 56 1 0 0 0 0
81 77 1 0 0 0 0
50 45 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 6 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
4 91 1 6 0 0 0
5 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
12 96 1 6 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
23105 1 6 0 0 0
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28110 1 0 0 0 0
31111 1 6 0 0 0
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80153 1 0 0 0 0
M END
3D MOL for NP0008909 (Anacyclamide D10)
RDKit 3D
153158 0 0 0 0 0 0 0 0999 V2000
6.7320 -0.7824 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.5121 -1.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4387 1.4817 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 0.3753 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2899 1.6603 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 1.9491 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 2.9310 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 1.2456 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 1.0455 1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 2.0399 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 1.6883 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 3.4688 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6700 4.3616 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 5.7503 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 6.6437 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 7.9669 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 8.4169 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 7.5264 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 6.1977 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 3.8517 -0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 4.5483 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 5.6276 -2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 4.3482 -1.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8498 5.4900 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 6.7924 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 7.1532 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 7.6551 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 3.9503 -0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 3.4982 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 3.9175 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 2.5181 -1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1289 2.5196 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 3.8534 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 4.2420 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7821 5.5767 -3.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 3.4280 -3.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5791 -0.6962 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4035 -1.2112 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -2.3950 2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4128 -2.7035 3.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 -1.7720 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6307 -1.5856 3.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3798 -0.5060 3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7515 0.4143 2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4345 0.2564 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 -0.8394 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3459 -2.9824 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 -3.1957 -2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -3.8233 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4101 -5.2523 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -5.4440 -2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -5.5575 -3.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -5.7615 -5.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -5.7845 -4.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6349 -3.7772 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.0043 6.3158 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7810 9.4513 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0292 -2.1248 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
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80153 1 0
M END
3D SDF for NP0008909 (Anacyclamide D10)
Mrv1652307012120293D
153158 0 0 0 0 999 V2000
6.7320 -0.7824 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.5121 -1.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4387 1.4817 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7723 1.9491 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 2.9310 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 1.2456 1.9264 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4928 1.0455 1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 2.0399 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 1.6883 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 3.4688 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6700 4.3616 1.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9901 5.7503 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 6.6437 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 7.9669 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 8.4169 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 7.5264 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 6.1977 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 3.8517 -0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 4.5483 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4032 4.0225 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 4.2267 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 6.3158 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 8.6397 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 9.4513 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 7.9349 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1256 5.5667 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
31 37 1 0 0 0 0
37 38 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 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
48 49 1 0 0 0 0
49 50 2 0 0 0 0
40 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
54 61 1 0 0 0 0
61 62 1 0 0 0 0
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62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
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74 75 1 0 0 0 0
75 76 2 0 0 0 0
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77 78 1 0 0 0 0
78 79 1 0 0 0 0
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80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 4 1 0 0 0 0
19 14 1 0 0 0 0
50 42 1 0 0 0 0
60 56 1 0 0 0 0
81 77 1 0 0 0 0
50 45 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 6 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
4 91 1 6 0 0 0
5 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
12 96 1 6 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
23105 1 6 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
28110 1 0 0 0 0
31111 1 6 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
37118 1 0 0 0 0
40119 1 6 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
43122 1 0 0 0 0
44123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
51128 1 0 0 0 0
54129 1 6 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
57132 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
65138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 0 0 0 0
69141 1 6 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
72144 1 0 0 0 0
72145 1 0 0 0 0
74146 1 0 0 0 0
77147 1 6 0 0 0
78148 1 0 0 0 0
78149 1 0 0 0 0
79150 1 0 0 0 0
79151 1 0 0 0 0
80152 1 0 0 0 0
80153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008909
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C(=O)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@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1
> <INCHI_KEY>
HNUXFUMWJWYVHO-BEFHOLDESA-N
> <FORMULA>
C54H70N16O13
> <MOLECULAR_WEIGHT>
1151.253
> <EXACT_MASS>
1150.530826378
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
117.89601492092466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-3,18-bis(carbamoylmethyl)-9-[(1H-imidazol-5-yl)methyl]-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-27-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide
> <ALOGPS_LOGP>
-0.14
> <JCHEM_LOGP>
-6.190825052000001
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.686957842658307
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30761645347684
> <JCHEM_PKA_STRONGEST_BASIC>
6.743004806048064
> <JCHEM_POLAR_SURFACE_AREA>
455.9499999999999
> <JCHEM_REFRACTIVITY>
291.37880000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-3,18-bis(carbamoylmethyl)-9-(3H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008909 (Anacyclamide D10)
RDKit 3D
153158 0 0 0 0 0 0 0 0999 V2000
6.7320 -0.7824 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.5121 -1.9458 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3478 1.6883 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9901 5.7503 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5965 8.4169 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0043 6.3158 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 8.6397 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 9.4513 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
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70142 1 0
70143 1 0
72144 1 0
72145 1 0
74146 1 0
77147 1 6
78148 1 0
78149 1 0
79150 1 0
79151 1 0
80152 1 0
80153 1 0
M END
PDB for NP0008909 (Anacyclamide D10)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 6.732 -0.782 -2.524 0.00 0.00 C+0 HETATM 2 C UNK 0 6.275 0.512 -1.946 0.00 0.00 C+0 HETATM 3 C UNK 0 7.439 1.482 -1.993 0.00 0.00 C+0 HETATM 4 C UNK 0 5.721 0.375 -0.543 0.00 0.00 C+0 HETATM 5 N UNK 0 5.290 1.660 -0.031 0.00 0.00 N+0 HETATM 6 C UNK 0 4.772 1.949 1.232 0.00 0.00 C+0 HETATM 7 O UNK 0 5.297 2.931 1.879 0.00 0.00 O+0 HETATM 8 C UNK 0 3.670 1.246 1.926 0.00 0.00 C+0 HETATM 9 N UNK 0 2.493 1.046 1.114 0.00 0.00 N+0 HETATM 10 C UNK 0 1.554 2.040 0.756 0.00 0.00 C+0 HETATM 11 O UNK 0 0.348 1.688 0.699 0.00 0.00 O+0 HETATM 12 C UNK 0 1.889 3.469 0.443 0.00 0.00 C+0 HETATM 13 C UNK 0 1.670 4.362 1.602 0.00 0.00 C+0 HETATM 14 C UNK 0 1.990 5.750 1.329 0.00 0.00 C+0 HETATM 15 C UNK 0 1.019 6.644 0.962 0.00 0.00 C+0 HETATM 16 C UNK 0 1.298 7.967 0.696 0.00 0.00 C+0 HETATM 17 C UNK 0 2.596 8.417 0.800 0.00 0.00 C+0 HETATM 18 C UNK 0 3.583 7.526 1.168 0.00 0.00 C+0 HETATM 19 C UNK 0 3.295 6.198 1.434 0.00 0.00 C+0 HETATM 20 N UNK 0 1.433 3.852 -0.851 0.00 0.00 N+0 HETATM 21 C UNK 0 0.373 4.548 -1.382 0.00 0.00 C+0 HETATM 22 O UNK 0 0.711 5.628 -2.045 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.079 4.348 -1.379 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.850 5.490 -2.033 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.673 6.792 -1.415 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.533 7.153 -0.321 0.00 0.00 N+0 HETATM 27 O UNK 0 -0.828 7.655 -1.744 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.679 3.950 -0.147 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.018 3.498 -0.059 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.793 3.918 0.871 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.655 2.518 -1.001 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.129 2.520 -0.924 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.710 3.853 -1.296 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.458 4.242 -2.690 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.782 5.577 -3.101 0.00 0.00 N+0 HETATM 36 O UNK 0 -4.973 3.428 -3.503 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.035 1.234 -0.824 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.545 -0.050 -0.871 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.057 -0.856 -1.775 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.579 -0.696 -0.052 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.365 -0.532 1.448 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.404 -1.211 2.251 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.244 -2.395 2.938 0.00 0.00 C+0 HETATM 44 N UNK 0 -6.413 -2.704 3.558 0.00 0.00 N+0 HETATM 45 C UNK 0 -7.321 -1.772 3.302 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.631 -1.586 3.661 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.380 -0.506 3.253 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.752 0.414 2.445 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.434 0.256 2.065 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.705 -0.839 2.490 0.00 0.00 C+0 HETATM 51 N UNK 0 -4.945 -2.032 -0.444 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.346 -2.982 -1.254 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.920 -3.196 -2.397 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.146 -3.823 -1.060 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.410 -5.252 -1.494 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.791 -5.444 -2.881 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.855 -5.558 -3.910 0.00 0.00 C+0 HETATM 58 N UNK 0 -3.515 -5.761 -5.055 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.829 -5.785 -4.810 0.00 0.00 C+0 HETATM 60 N UNK 0 -4.977 -5.592 -3.496 0.00 0.00 N+0 HETATM 61 N UNK 0 -2.635 -3.777 0.292 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.633 -4.496 0.900 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.891 -5.156 1.978 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.199 -4.649 0.497 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.022 -6.154 0.252 0.00 0.00 C+0 HETATM 66 N UNK 0 0.666 -4.237 1.612 0.00 0.00 N+0 HETATM 67 C UNK 0 1.714 -3.347 1.633 0.00 0.00 C+0 HETATM 68 O UNK 0 1.613 -2.330 2.418 0.00 0.00 O+0 HETATM 69 C UNK 0 2.997 -3.356 0.875 0.00 0.00 C+0 HETATM 70 C UNK 0 3.288 -4.684 0.224 0.00 0.00 C+0 HETATM 71 C UNK 0 3.398 -5.785 1.205 0.00 0.00 C+0 HETATM 72 N UNK 0 3.675 -7.086 0.724 0.00 0.00 N+0 HETATM 73 O UNK 0 3.260 -5.628 2.441 0.00 0.00 O+0 HETATM 74 N UNK 0 4.113 -3.101 1.802 0.00 0.00 N+0 HETATM 75 C UNK 0 5.467 -3.131 1.507 0.00 0.00 C+0 HETATM 76 O UNK 0 6.288 -3.675 2.331 0.00 0.00 O+0 HETATM 77 C UNK 0 6.130 -2.580 0.291 0.00 0.00 C+0 HETATM 78 C UNK 0 7.079 -3.650 -0.234 0.00 0.00 C+0 HETATM 79 C UNK 0 8.273 -3.495 0.706 0.00 0.00 C+0 HETATM 80 C UNK 0 8.159 -2.138 1.310 0.00 0.00 C+0 HETATM 81 N UNK 0 7.045 -1.513 0.610 0.00 0.00 N+0 HETATM 82 C UNK 0 6.831 -0.176 0.279 0.00 0.00 C+0 HETATM 83 O UNK 0 7.655 0.705 0.708 0.00 0.00 O+0 HETATM 84 H UNK 0 7.029 -0.558 -3.592 0.00 0.00 H+0 HETATM 85 H UNK 0 7.666 -1.170 -2.064 0.00 0.00 H+0 HETATM 86 H UNK 0 5.968 -1.563 -2.602 0.00 0.00 H+0 HETATM 87 H UNK 0 5.481 0.929 -2.595 0.00 0.00 H+0 HETATM 88 H UNK 0 8.329 0.936 -1.618 0.00 0.00 H+0 HETATM 89 H UNK 0 7.640 1.690 -3.066 0.00 0.00 H+0 HETATM 90 H UNK 0 7.258 2.430 -1.491 0.00 0.00 H+0 HETATM 91 H UNK 0 4.841 -0.280 -0.576 0.00 0.00 H+0 HETATM 92 H UNK 0 5.385 2.478 -0.710 0.00 0.00 H+0 HETATM 93 H UNK 0 3.335 1.810 2.841 0.00 0.00 H+0 HETATM 94 H UNK 0 4.029 0.267 2.366 0.00 0.00 H+0 HETATM 95 H UNK 0 2.352 0.038 0.775 0.00 0.00 H+0 HETATM 96 H UNK 0 3.051 3.422 0.376 0.00 0.00 H+0 HETATM 97 H UNK 0 2.403 4.022 2.397 0.00 0.00 H+0 HETATM 98 H UNK 0 0.687 4.227 2.123 0.00 0.00 H+0 HETATM 99 H UNK 0 0.004 6.316 0.879 0.00 0.00 H+0 HETATM 100 H UNK 0 0.515 8.640 0.416 0.00 0.00 H+0 HETATM 101 H UNK 0 2.781 9.451 0.586 0.00 0.00 H+0 HETATM 102 H UNK 0 4.587 7.935 1.233 0.00 0.00 H+0 HETATM 103 H UNK 0 4.126 5.567 1.716 0.00 0.00 H+0 HETATM 104 H UNK 0 2.139 3.482 -1.628 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.301 3.472 -2.086 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.927 5.238 -2.020 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.591 5.550 -3.131 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.531 6.855 -0.315 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.176 7.707 0.466 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.164 3.970 0.784 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.355 2.833 -2.047 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.523 2.307 0.098 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.514 1.794 -1.683 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.836 3.861 -1.110 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.364 4.672 -0.595 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.331 6.209 -2.494 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.466 5.930 -4.024 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.980 1.304 -0.633 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.505 -0.030 -0.225 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.399 0.559 1.703 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.334 -0.852 1.683 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.325 -2.953 2.960 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.589 -3.540 4.149 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.162 -2.300 4.304 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.425 -0.380 3.555 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.292 1.292 2.089 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.956 0.986 1.431 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.899 -2.315 -0.015 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.299 -3.489 -1.728 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.605 -5.936 -1.150 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.303 -5.569 -0.870 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.785 -5.500 -3.853 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.655 -5.928 -5.503 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.903 -5.576 -3.020 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.137 -3.064 0.908 0.00 0.00 H+0 HETATM 136 H UNK 0 0.043 -4.151 -0.437 0.00 0.00 H+0 HETATM 137 H UNK 0 0.553 -6.333 -0.677 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.953 -6.720 0.341 0.00 0.00 H+0 HETATM 139 H UNK 0 0.625 -6.529 1.094 0.00 0.00 H+0 HETATM 140 H UNK 0 0.408 -4.718 2.531 0.00 0.00 H+0 HETATM 141 H UNK 0 3.061 -2.586 0.107 0.00 0.00 H+0 HETATM 142 H UNK 0 4.279 -4.587 -0.264 0.00 0.00 H+0 HETATM 143 H UNK 0 2.579 -4.916 -0.598 0.00 0.00 H+0 HETATM 144 H UNK 0 3.163 -7.486 -0.089 0.00 0.00 H+0 HETATM 145 H UNK 0 4.428 -7.620 1.240 0.00 0.00 H+0 HETATM 146 H UNK 0 3.850 -2.869 2.808 0.00 0.00 H+0 HETATM 147 H UNK 0 5.349 -2.302 -0.414 0.00 0.00 H+0 HETATM 148 H UNK 0 7.342 -3.407 -1.278 0.00 0.00 H+0 HETATM 149 H UNK 0 6.659 -4.670 -0.173 0.00 0.00 H+0 HETATM 150 H UNK 0 8.349 -4.318 1.420 0.00 0.00 H+0 HETATM 151 H UNK 0 9.180 -3.580 0.039 0.00 0.00 H+0 HETATM 152 H UNK 0 9.117 -1.601 1.116 0.00 0.00 H+0 HETATM 153 H UNK 0 8.029 -2.125 2.409 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 4 87 CONECT 3 2 88 89 90 CONECT 4 2 5 82 91 CONECT 5 4 6 92 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 93 94 CONECT 9 8 10 95 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 20 96 CONECT 13 12 14 97 98 CONECT 14 13 15 19 CONECT 15 14 16 99 CONECT 16 15 17 100 CONECT 17 16 18 101 CONECT 18 17 19 102 CONECT 19 18 14 103 CONECT 20 12 21 104 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 105 CONECT 24 23 25 106 107 CONECT 25 24 26 27 CONECT 26 25 108 109 CONECT 27 25 CONECT 28 23 29 110 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 37 111 CONECT 32 31 33 112 113 CONECT 33 32 34 114 115 CONECT 34 33 35 36 CONECT 35 34 116 117 CONECT 36 34 CONECT 37 31 38 118 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 51 119 CONECT 41 40 42 120 121 CONECT 42 41 43 50 CONECT 43 42 44 122 CONECT 44 43 45 123 CONECT 45 44 46 50 CONECT 46 45 47 124 CONECT 47 46 48 125 CONECT 48 47 49 126 CONECT 49 48 50 127 CONECT 50 49 42 45 CONECT 51 40 52 128 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 61 129 CONECT 55 54 56 130 131 CONECT 56 55 57 60 CONECT 57 56 58 132 CONECT 58 57 59 CONECT 59 58 60 133 CONECT 60 59 56 134 CONECT 61 54 62 135 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 136 CONECT 65 64 137 138 139 CONECT 66 64 67 140 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 141 CONECT 70 69 71 142 143 CONECT 71 70 72 73 CONECT 72 71 144 145 CONECT 73 71 CONECT 74 69 75 146 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 147 CONECT 78 77 79 148 149 CONECT 79 78 80 150 151 CONECT 80 79 81 152 153 CONECT 81 80 82 77 CONECT 82 81 83 4 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 5 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 18 CONECT 103 19 CONECT 104 20 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 26 CONECT 109 26 CONECT 110 28 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 35 CONECT 117 35 CONECT 118 37 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 43 CONECT 123 44 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 49 CONECT 128 51 CONECT 129 54 CONECT 130 55 CONECT 131 55 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 61 CONECT 136 64 CONECT 137 65 CONECT 138 65 CONECT 139 65 CONECT 140 66 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 72 CONECT 145 72 CONECT 146 74 CONECT 147 77 CONECT 148 78 CONECT 149 78 CONECT 150 79 CONECT 151 79 CONECT 152 80 CONECT 153 80 MASTER 0 0 0 0 0 0 0 0 153 0 316 0 END SMILES for NP0008909 (Anacyclamide D10)[H]N([H])C(=O)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@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0008909 (Anacyclamide D10)InChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1 3D Structure for NP0008909 (Anacyclamide D10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H70N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1151.2530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1150.53083 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-3,18-bis(carbamoylmethyl)-9-[(1H-imidazol-5-yl)methyl]-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-27-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-3,18-bis(carbamoylmethyl)-9-(3H-imidazol-4-ylmethyl)-12-(1H-indol-3-ylmethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HNUXFUMWJWYVHO-BEFHOLDESA-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 | NPA028853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64849022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
