Showing NP-Card for Anacyclamide E10P (NP0008911)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:24:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008911 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide E10P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide E10P is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide E10P. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008911 (Anacyclamide E10P)
Mrv1652307012120293D
165169 0 0 0 0 999 V2000
12.7841 -1.7249 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 -0.8166 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9651 0.1427 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -0.9127 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8890 -0.0406 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7469 0.7695 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4285 0.3678 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4314 1.3454 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 1.0454 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6486 -0.2651 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -0.6080 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3375 -0.3911 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1123 0.9047 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 2.0442 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 2.3104 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 3.0406 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5654 2.3958 1.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6232 3.6231 2.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0163 4.7124 1.8985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6454 4.0524 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 4.3137 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 4.0028 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 4.8862 -1.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1906 6.4079 -1.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3772 6.9955 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 7.1015 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 4.4299 -2.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 3.7982 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 2.6020 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 4.2691 -1.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5121 3.1578 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 3.3028 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 2.7135 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 4.0959 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6710 4.1852 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8688 4.9885 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 4.4810 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1426 5.3141 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9981 6.6967 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8027 7.2064 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7145 6.3819 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 3.7624 -0.9195 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 2.6761 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 2.9035 -2.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 1.2544 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3554 1.1451 -1.6233 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8716 1.5578 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2757 1.5561 -3.1579 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 1.9120 -3.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3074 0.7476 -0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -0.3110 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 -0.0372 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 -1.7645 -0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9905 -2.1066 -0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2003 -3.6036 -0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5678 -3.8240 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -5.1483 -1.6041 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2795 -2.8332 -1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4239 -2.3764 1.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 -3.1738 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 -2.8840 2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 -4.4096 0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6849 -5.5392 1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4938 -6.8939 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4179 -7.8164 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -7.4777 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -4.6355 0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 -4.3844 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -4.0396 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -4.4270 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1606 -5.3355 -2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3778 -6.6042 -2.3652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8930 -6.4489 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1417 -4.9858 -1.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -4.3100 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -4.6318 -3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -3.3168 -1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7640 -4.0916 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -2.1415 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 -1.1112 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.6640 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 -1.2262 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.9309 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9410 -1.2824 4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5272 -2.7151 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7078 -1.7076 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5622 1.1940 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7140 0.0143 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5263 0.0169 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0986 -1.6168 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8319 0.4500 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7587 -0.7862 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7759 2.3779 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 1.8373 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -1.7771 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.3699 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -1.0287 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 1.0595 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 3.5515 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 1.9070 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 1.7707 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 3.3957 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 3.8056 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 5.4834 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 5.0959 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 4.8666 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 6.5743 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 8.0156 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 6.3550 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 7.1447 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 6.7811 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 8.2029 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 6.9780 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 4.6129 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 5.1878 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 4.5206 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 2.2325 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 5.1703 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 3.2015 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 4.6993 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2260 3.4230 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1108 4.9401 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8432 7.3525 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6570 8.2689 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 6.7666 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2269 4.5374 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 0.6358 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7757 1.7097 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6592 0.0964 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6829 2.0832 -3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9695 1.0641 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 1.3142 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -2.1211 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1596 -1.6792 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7367 -1.7676 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2301 -3.9872 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -4.0928 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3664 -5.6738 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0132 -5.6023 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 -2.1827 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -4.2187 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -5.5474 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -5.3110 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -6.9504 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -7.5263 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 -8.8651 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4388 -7.5367 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -7.3621 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -8.5717 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -6.9864 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -5.0878 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 -3.4263 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 -5.6498 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -4.8979 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -7.5156 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 -6.6653 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 -7.0531 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -6.6846 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -3.0407 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 -4.2498 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 -5.0726 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -3.4581 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 -2.0118 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3368 -2.2539 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7325 -1.7180 0.4038 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 2 3 0 0 0
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
14 16 1 0 0 0 0
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18 19 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 2 0 0 0 0
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82 83 2 0 0 0 0
83 7 1 0 0 0 0
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20 16 1 0 0 0 0
41 36 1 0 0 0 0
74 70 1 0 0 0 0
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1 85 1 0 0 0 0
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3 87 1 0 0 0 0
3 88 1 0 0 0 0
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4 90 1 0 0 0 0
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11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 6 0 0 0
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27114 1 0 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 0 0 0 0
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82164 1 0 0 0 0
83165 1 0 0 0 0
M END
3D MOL for NP0008911 (Anacyclamide E10P)
RDKit 3D
165169 0 0 0 0 0 0 0 0999 V2000
12.7841 -1.7249 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 -0.8166 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9651 0.1427 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -0.9127 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8890 -0.0406 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 0.7695 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4285 0.3678 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4314 1.3454 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 1.0454 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6486 -0.2651 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -0.6080 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 -0.3911 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1123 0.9047 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 2.0442 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 2.3104 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 3.0406 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5654 2.3958 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 3.6231 2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 4.7124 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 4.0524 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 4.3137 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 4.0028 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 4.8862 -1.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1906 6.4079 -1.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3772 6.9955 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 7.1015 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 4.4299 -2.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 3.7982 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 2.6020 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 4.2691 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 3.1578 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 3.3028 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 2.7135 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 4.0959 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6710 4.1852 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 4.9885 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 4.4810 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1426 5.3141 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9981 6.6967 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8027 7.2064 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7145 6.3819 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 3.7624 -0.9195 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 2.6761 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 2.9035 -2.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 1.2544 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3554 1.1451 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8716 1.5578 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1304 1.9120 -3.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1042 3.3957 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 3.8056 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 5.4834 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6453 6.7811 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7325 -1.7180 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 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
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
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23 27 1 0
27 28 1 0
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45 46 1 0
46 47 1 0
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45 50 1 0
50 51 1 0
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51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
53 59 1 0
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62 67 1 0
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41 36 1 0
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1 84 1 0
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3 87 1 0
3 88 1 0
3 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
8 93 1 0
9 94 1 0
11 95 1 0
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12 97 1 6
13 98 1 0
16 99 1 6
17100 1 0
17101 1 0
18102 1 0
18103 1 0
19104 1 0
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23106 1 6
24107 1 1
25108 1 0
25109 1 0
25110 1 0
26111 1 0
26112 1 0
26113 1 0
27114 1 0
30115 1 0
30116 1 0
31117 1 0
34118 1 6
35119 1 0
35120 1 0
37121 1 0
38122 1 0
39123 1 0
40124 1 0
41125 1 0
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48130 1 0
48131 1 0
50132 1 0
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73158 1 0
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78160 1 0
78161 1 0
78162 1 0
79163 1 0
82164 1 0
83165 1 0
M END
3D SDF for NP0008911 (Anacyclamide E10P)
Mrv1652307012120293D
165169 0 0 0 0 999 V2000
12.7841 -1.7249 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 -0.8166 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9651 0.1427 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -0.9127 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8890 -0.0406 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7469 0.7695 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4285 0.3678 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4314 1.3454 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 1.0454 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6486 -0.2651 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -0.6080 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3375 -0.3911 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1123 0.9047 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 2.0442 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 2.3104 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 3.0406 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5654 2.3958 1.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6232 3.6231 2.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0163 4.7124 1.8985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6454 4.0524 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 4.3137 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 4.0028 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 4.8862 -1.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1906 6.4079 -1.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3772 6.9955 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 7.1015 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 4.4299 -2.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 3.7982 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 2.6020 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 4.2691 -1.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5927 3.3028 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 2.7135 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 4.0959 0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6710 4.1852 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8688 4.9885 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 4.4810 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8309 1.2544 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3554 1.1451 -1.6233 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8716 1.5578 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4212 -0.3110 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6752 -2.8840 2.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6849 -5.5392 1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4938 -6.8939 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4179 -7.8164 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5326 -4.6355 0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 -4.3844 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -4.0396 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -4.4270 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1606 -5.3355 -2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3778 -6.6042 -2.3652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8930 -6.4489 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1417 -4.9858 -1.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -4.3100 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -4.6318 -3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -3.3168 -1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7640 -4.0916 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -2.1415 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 -1.1112 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -0.6640 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 -1.2262 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 -0.9309 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9410 -1.2824 4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5272 -2.7151 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7078 -1.7076 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5622 1.1940 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7140 0.0143 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5263 0.0169 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0986 -1.6168 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8319 0.4500 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7587 -0.7862 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7759 2.3779 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 1.8373 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -1.7771 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.3699 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -1.0287 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 1.0595 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 3.5515 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 1.9070 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 1.7707 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 3.3957 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 3.8056 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 5.4834 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 5.0959 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 4.8666 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 6.5743 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 8.0156 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 6.3550 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 7.1447 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 6.7811 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 8.2029 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
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83165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008911
> <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@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])C3([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H82N12O13/c1-32(2)23-26-83-38-19-17-37(18-20-38)29-42-52(76)62-35(7)57(81)69-24-11-15-44(69)55(79)66-40(27-33(3)4)53(77)63-39(21-22-46(59)71)51(75)65-43(30-47(60)72)54(78)64-41(28-36-13-9-8-10-14-36)50(74)61-31-48(73)68-49(34(5)6)58(82)70-25-12-16-45(70)56(80)67-42/h8-10,13-14,17-20,23,33-35,39-45,49H,11-12,15-16,21-22,24-31H2,1-7H3,(H2,59,71)(H2,60,72)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,73)/t35-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
> <INCHI_KEY>
CQMWIKXUHZWYQN-NBASOOGUSA-N
> <FORMULA>
C58H82N12O13
> <MOLECULAR_WEIGHT>
1155.365
> <EXACT_MASS>
1154.612430748
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
125.24099049602091
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-3-methyl-6-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-(propan-2-yl)-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
-1.3396379656666693
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.729875677017592
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.358252625698213
> <JCHEM_POLAR_SURFACE_AREA>
368.8299999999999
> <JCHEM_REFRACTIVITY>
301.81710000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-15-isopropyl-3-methyl-6-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008911 (Anacyclamide E10P)
RDKit 3D
165169 0 0 0 0 0 0 0 0999 V2000
12.7841 -1.7249 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8601 -0.8166 2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9651 0.1427 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -0.9127 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8890 -0.0406 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 0.7695 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4285 0.3678 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4314 1.3454 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 1.0454 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2420 -0.6080 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 -0.3911 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1123 0.9047 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 2.0442 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 2.3104 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 3.0406 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5654 2.3958 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 3.6231 2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 4.7124 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 4.0524 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 4.3137 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1906 6.4079 -1.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6508 -4.0396 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8930 -6.4489 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -4.9858 -1.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -4.3100 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -4.6318 -3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -3.3168 -1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7640 -4.0916 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5478 -0.6640 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9992 -0.9309 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9410 -1.2824 4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5272 -2.7151 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7078 -1.7076 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5622 1.1940 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7140 0.0143 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5263 0.0169 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0986 -1.6168 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8319 0.4500 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7587 -0.7862 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7759 2.3779 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 1.8373 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -1.7771 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.3699 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -1.0287 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 1.0595 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 3.5515 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 1.9070 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 1.7707 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 3.3957 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 3.8056 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 5.4834 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 5.0959 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 4.8666 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 6.5743 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 8.0156 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 6.3550 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 7.1447 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 6.7811 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 8.2029 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4616 4.6129 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0132 -5.6023 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 -2.1827 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -4.2187 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -5.5474 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -5.3110 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -6.9504 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -7.5263 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1373 -8.8651 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4388 -7.5367 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -7.3621 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -8.5717 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -6.9864 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -5.0878 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 -3.4263 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 -5.6498 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -4.8979 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7975 -6.6846 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -3.0407 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 -4.2498 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 -5.0726 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -3.4581 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 -2.0118 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3368 -2.2539 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7325 -1.7180 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 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
16 17 1 0
17 18 1 0
18 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
24 26 1 0
23 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
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80 12 1 0
20 16 1 0
41 36 1 0
74 70 1 0
1 84 1 0
1 85 1 0
1 86 1 0
3 87 1 0
3 88 1 0
3 89 1 0
4 90 1 0
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12 97 1 6
13 98 1 0
16 99 1 6
17100 1 0
17101 1 0
18102 1 0
18103 1 0
19104 1 0
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23106 1 6
24107 1 1
25108 1 0
25109 1 0
25110 1 0
26111 1 0
26112 1 0
26113 1 0
27114 1 0
30115 1 0
30116 1 0
31117 1 0
34118 1 6
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35120 1 0
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78160 1 0
78161 1 0
78162 1 0
79163 1 0
82164 1 0
83165 1 0
M END
PDB for NP0008911 (Anacyclamide E10P)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 12.784 -1.725 4.043 0.00 0.00 C+0 HETATM 2 C UNK 0 12.860 -0.817 2.834 0.00 0.00 C+0 HETATM 3 C UNK 0 13.965 0.143 2.670 0.00 0.00 C+0 HETATM 4 C UNK 0 11.879 -0.913 1.955 0.00 0.00 C+0 HETATM 5 C UNK 0 11.889 -0.041 0.723 0.00 0.00 C+0 HETATM 6 O UNK 0 10.747 0.770 0.713 0.00 0.00 O+0 HETATM 7 C UNK 0 9.428 0.368 0.643 0.00 0.00 C+0 HETATM 8 C UNK 0 8.431 1.345 0.717 0.00 0.00 C+0 HETATM 9 C UNK 0 7.092 1.045 0.663 0.00 0.00 C+0 HETATM 10 C UNK 0 6.649 -0.265 0.529 0.00 0.00 C+0 HETATM 11 C UNK 0 5.242 -0.608 0.599 0.00 0.00 C+0 HETATM 12 C UNK 0 4.338 -0.391 -0.536 0.00 0.00 C+0 HETATM 13 N UNK 0 4.112 0.905 -1.047 0.00 0.00 N+0 HETATM 14 C UNK 0 3.411 2.044 -0.616 0.00 0.00 C+0 HETATM 15 O UNK 0 2.277 2.310 -1.217 0.00 0.00 O+0 HETATM 16 C UNK 0 3.704 3.041 0.414 0.00 0.00 C+0 HETATM 17 C UNK 0 3.565 2.396 1.801 0.00 0.00 C+0 HETATM 18 C UNK 0 3.623 3.623 2.688 0.00 0.00 C+0 HETATM 19 C UNK 0 3.016 4.712 1.899 0.00 0.00 C+0 HETATM 20 N UNK 0 2.645 4.052 0.614 0.00 0.00 N+0 HETATM 21 C UNK 0 1.538 4.314 -0.183 0.00 0.00 C+0 HETATM 22 O UNK 0 0.379 4.003 0.342 0.00 0.00 O+0 HETATM 23 C UNK 0 1.416 4.886 -1.527 0.00 0.00 C+0 HETATM 24 C UNK 0 1.191 6.408 -1.333 0.00 0.00 C+0 HETATM 25 C UNK 0 2.377 6.995 -0.594 0.00 0.00 C+0 HETATM 26 C UNK 0 0.957 7.101 -2.631 0.00 0.00 C+0 HETATM 27 N UNK 0 0.319 4.430 -2.322 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.867 3.798 -1.974 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.038 2.602 -2.433 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.999 4.269 -1.150 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.512 3.158 -0.365 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.593 3.303 0.548 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.498 2.713 1.654 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.819 4.096 0.293 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.671 4.185 1.529 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.869 4.989 1.283 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.082 4.481 0.905 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.143 5.314 0.690 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.998 6.697 0.856 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.803 7.206 1.232 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.715 6.382 1.454 0.00 0.00 C+0 HETATM 42 N UNK 0 -5.515 3.762 -0.920 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.427 2.676 -1.780 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.940 2.904 -2.947 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.831 1.254 -1.538 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.355 1.145 -1.623 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.872 1.558 -2.940 0.00 0.00 C+0 HETATM 48 N UNK 0 -9.276 1.556 -3.158 0.00 0.00 N+0 HETATM 49 O UNK 0 -7.130 1.912 -3.879 0.00 0.00 O+0 HETATM 50 N UNK 0 -5.307 0.748 -0.296 0.00 0.00 N+0 HETATM 51 C UNK 0 -4.421 -0.311 -0.054 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.255 -0.037 0.421 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.622 -1.765 -0.262 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.990 -2.107 -0.766 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.200 -3.604 -0.942 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.568 -3.824 -1.455 0.00 0.00 C+0 HETATM 57 N UNK 0 -8.019 -5.148 -1.604 0.00 0.00 N+0 HETATM 58 O UNK 0 -8.280 -2.833 -1.742 0.00 0.00 O+0 HETATM 59 N UNK 0 -4.424 -2.376 1.034 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.336 -3.174 1.433 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.675 -2.884 2.460 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.922 -4.410 0.644 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.685 -5.539 1.326 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.494 -6.894 0.764 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.418 -7.816 1.619 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.110 -7.478 0.993 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.533 -4.636 0.842 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.412 -4.384 0.070 0.00 0.00 C+0 HETATM 69 O UNK 0 0.651 -4.040 0.753 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.167 -4.427 -1.369 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.161 -5.335 -2.053 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.378 -6.604 -2.365 0.00 0.00 C+0 HETATM 73 C UNK 0 0.893 -6.449 -1.567 0.00 0.00 C+0 HETATM 74 N UNK 0 1.142 -4.986 -1.692 0.00 0.00 N+0 HETATM 75 C UNK 0 2.324 -4.310 -2.042 0.00 0.00 C+0 HETATM 76 O UNK 0 2.794 -4.632 -3.207 0.00 0.00 O+0 HETATM 77 C UNK 0 3.107 -3.317 -1.318 0.00 0.00 C+0 HETATM 78 C UNK 0 3.764 -4.092 -0.151 0.00 0.00 C+0 HETATM 79 N UNK 0 2.447 -2.142 -0.882 0.00 0.00 N+0 HETATM 80 C UNK 0 3.049 -1.111 -0.162 0.00 0.00 C+0 HETATM 81 O UNK 0 2.548 -0.664 0.927 0.00 0.00 O+0 HETATM 82 C UNK 0 7.652 -1.226 0.449 0.00 0.00 C+0 HETATM 83 C UNK 0 8.999 -0.931 0.503 0.00 0.00 C+0 HETATM 84 H UNK 0 11.941 -1.282 4.649 0.00 0.00 H+0 HETATM 85 H UNK 0 12.527 -2.715 3.650 0.00 0.00 H+0 HETATM 86 H UNK 0 13.708 -1.708 4.614 0.00 0.00 H+0 HETATM 87 H UNK 0 13.562 1.194 2.757 0.00 0.00 H+0 HETATM 88 H UNK 0 14.714 0.014 3.490 0.00 0.00 H+0 HETATM 89 H UNK 0 14.526 0.017 1.738 0.00 0.00 H+0 HETATM 90 H UNK 0 11.099 -1.617 2.168 0.00 0.00 H+0 HETATM 91 H UNK 0 12.832 0.450 0.540 0.00 0.00 H+0 HETATM 92 H UNK 0 11.759 -0.786 -0.120 0.00 0.00 H+0 HETATM 93 H UNK 0 8.776 2.378 0.819 0.00 0.00 H+0 HETATM 94 H UNK 0 6.354 1.837 0.714 0.00 0.00 H+0 HETATM 95 H UNK 0 5.253 -1.777 0.696 0.00 0.00 H+0 HETATM 96 H UNK 0 4.839 -0.370 1.611 0.00 0.00 H+0 HETATM 97 H UNK 0 4.750 -1.029 -1.381 0.00 0.00 H+0 HETATM 98 H UNK 0 4.566 1.060 -2.029 0.00 0.00 H+0 HETATM 99 H UNK 0 4.688 3.551 0.325 0.00 0.00 H+0 HETATM 100 H UNK 0 2.595 1.907 1.843 0.00 0.00 H+0 HETATM 101 H UNK 0 4.447 1.771 1.956 0.00 0.00 H+0 HETATM 102 H UNK 0 3.104 3.396 3.637 0.00 0.00 H+0 HETATM 103 H UNK 0 4.687 3.806 2.951 0.00 0.00 H+0 HETATM 104 H UNK 0 3.800 5.483 1.746 0.00 0.00 H+0 HETATM 105 H UNK 0 2.128 5.096 2.419 0.00 0.00 H+0 HETATM 106 H UNK 0 2.391 4.867 -2.101 0.00 0.00 H+0 HETATM 107 H UNK 0 0.298 6.574 -0.695 0.00 0.00 H+0 HETATM 108 H UNK 0 2.530 8.016 -1.036 0.00 0.00 H+0 HETATM 109 H UNK 0 3.281 6.355 -0.702 0.00 0.00 H+0 HETATM 110 H UNK 0 2.097 7.145 0.464 0.00 0.00 H+0 HETATM 111 H UNK 0 1.645 6.781 -3.436 0.00 0.00 H+0 HETATM 112 H UNK 0 1.113 8.203 -2.530 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.105 6.978 -2.960 0.00 0.00 H+0 HETATM 114 H UNK 0 0.462 4.613 -3.381 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.840 5.188 -0.595 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.858 4.521 -1.859 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.053 2.232 -0.494 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.422 5.170 0.191 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.930 3.201 1.974 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.050 4.699 2.299 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.226 3.423 0.778 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.111 4.940 0.396 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.843 7.353 0.684 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.657 8.269 1.369 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.753 6.767 1.755 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.227 4.537 -1.196 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.438 0.636 -2.369 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.776 1.710 -0.779 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.659 0.096 -1.464 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.683 2.083 -3.985 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.970 1.064 -2.554 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.685 1.314 0.555 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.825 -2.121 -0.966 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.160 -1.679 -1.788 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.737 -1.768 -0.018 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.230 -3.987 0.132 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.408 -4.093 -1.502 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.366 -5.674 -0.783 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.013 -5.602 -2.531 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.182 -2.183 1.757 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.275 -4.219 -0.366 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.390 -5.547 2.423 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.760 -5.311 1.327 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.840 -6.950 -0.266 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.180 -7.526 2.661 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.137 -8.865 1.422 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.439 -7.537 1.337 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.884 -7.362 2.071 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.202 -8.572 0.737 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.369 -6.986 0.373 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.308 -5.088 1.805 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.341 -3.426 -1.853 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.992 -5.650 -1.442 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.513 -4.898 -3.038 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.935 -7.516 -2.075 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.168 -6.665 -3.451 0.00 0.00 H+0 HETATM 157 H UNK 0 1.649 -7.053 -2.095 0.00 0.00 H+0 HETATM 158 H UNK 0 0.798 -6.685 -0.503 0.00 0.00 H+0 HETATM 159 H UNK 0 4.008 -3.041 -1.946 0.00 0.00 H+0 HETATM 160 H UNK 0 4.829 -4.250 -0.292 0.00 0.00 H+0 HETATM 161 H UNK 0 3.248 -5.073 0.004 0.00 0.00 H+0 HETATM 162 H UNK 0 3.564 -3.458 0.756 0.00 0.00 H+0 HETATM 163 H UNK 0 1.424 -2.012 -1.100 0.00 0.00 H+0 HETATM 164 H UNK 0 7.337 -2.254 0.337 0.00 0.00 H+0 HETATM 165 H UNK 0 9.732 -1.718 0.404 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 4 CONECT 3 2 87 88 89 CONECT 4 2 5 90 CONECT 5 4 6 91 92 CONECT 6 5 7 CONECT 7 6 8 83 CONECT 8 7 9 93 CONECT 9 8 10 94 CONECT 10 9 11 82 CONECT 11 10 12 95 96 CONECT 12 11 13 80 97 CONECT 13 12 14 98 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 20 99 CONECT 17 16 18 100 101 CONECT 18 17 19 102 103 CONECT 19 18 20 104 105 CONECT 20 19 21 16 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 27 106 CONECT 24 23 25 26 107 CONECT 25 24 108 109 110 CONECT 26 24 111 112 113 CONECT 27 23 28 114 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 115 116 CONECT 31 30 32 117 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 118 CONECT 35 34 36 119 120 CONECT 36 35 37 41 CONECT 37 36 38 121 CONECT 38 37 39 122 CONECT 39 38 40 123 CONECT 40 39 41 124 CONECT 41 40 36 125 CONECT 42 34 43 126 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 127 CONECT 46 45 47 128 129 CONECT 47 46 48 49 CONECT 48 47 130 131 CONECT 49 47 CONECT 50 45 51 132 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 133 CONECT 54 53 55 134 135 CONECT 55 54 56 136 137 CONECT 56 55 57 58 CONECT 57 56 138 139 CONECT 58 56 CONECT 59 53 60 140 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 141 CONECT 63 62 64 142 143 CONECT 64 63 65 66 144 CONECT 65 64 145 146 147 CONECT 66 64 148 149 150 CONECT 67 62 68 151 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 152 CONECT 71 70 72 153 154 CONECT 72 71 73 155 156 CONECT 73 72 74 157 158 CONECT 74 73 75 70 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 159 CONECT 78 77 160 161 162 CONECT 79 77 80 163 CONECT 80 79 81 12 CONECT 81 80 CONECT 82 10 83 164 CONECT 83 82 7 165 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 8 CONECT 94 9 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 13 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 23 CONECT 107 24 CONECT 108 25 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 30 CONECT 116 30 CONECT 117 31 CONECT 118 34 CONECT 119 35 CONECT 120 35 CONECT 121 37 CONECT 122 38 CONECT 123 39 CONECT 124 40 CONECT 125 41 CONECT 126 42 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 48 CONECT 131 48 CONECT 132 50 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 57 CONECT 139 57 CONECT 140 59 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 70 CONECT 153 71 CONECT 154 71 CONECT 155 72 CONECT 156 72 CONECT 157 73 CONECT 158 73 CONECT 159 77 CONECT 160 78 CONECT 161 78 CONECT 162 78 CONECT 163 79 CONECT 164 82 CONECT 165 83 MASTER 0 0 0 0 0 0 0 0 165 0 338 0 END SMILES for NP0008911 (Anacyclamide E10P)[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@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])C3([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0008911 (Anacyclamide E10P)InChI=1S/C58H82N12O13/c1-32(2)23-26-83-38-19-17-37(18-20-38)29-42-52(76)62-35(7)57(81)69-24-11-15-44(69)55(79)66-40(27-33(3)4)53(77)63-39(21-22-46(59)71)51(75)65-43(30-47(60)72)54(78)64-41(28-36-13-9-8-10-14-36)50(74)61-31-48(73)68-49(34(5)6)58(82)70-25-12-16-45(70)56(80)67-42/h8-10,13-14,17-20,23,33-35,39-45,49H,11-12,15-16,21-22,24-31H2,1-7H3,(H2,59,71)(H2,60,72)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,73)/t35-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1 3D Structure for NP0008911 (Anacyclamide E10P) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H82N12O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1155.3650 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1154.61243 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-3-methyl-6-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-(propan-2-yl)-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-21-benzyl-24-(carbamoylmethyl)-15-isopropyl-3-methyl-6-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-1,4,7,13,16,19,22,25,28,31-decaazatricyclo[31.3.0.0^{9,13}]hexatriacontan-27-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H82N12O13/c1-32(2)23-26-83-38-19-17-37(18-20-38)29-42-52(76)62-35(7)57(81)69-24-11-15-44(69)55(79)66-40(27-33(3)4)53(77)63-39(21-22-46(59)71)51(75)65-43(30-47(60)72)54(78)64-41(28-36-13-9-8-10-14-36)50(74)61-31-48(73)68-49(34(5)6)58(82)70-25-12-16-45(70)56(80)67-42/h8-10,13-14,17-20,23,33-35,39-45,49H,11-12,15-16,21-22,24-31H2,1-7H3,(H2,59,71)(H2,60,72)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,73)/t35-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CQMWIKXUHZWYQN-NBASOOGUSA-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 | NPA028855 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684872 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
