Showing NP-Card for [DMAdda5]MC‐FR (NP0008481)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:03:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [DMAdda5]MC‐FR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [DMAdda5]MC-FR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [DMAdda5]MC‐FR is found in Nostoc sp. UK18. Based on a literature review very few articles have been published on [DMAdda5]MC-FR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008481 ([DMAdda5]MC‐FR)
Mrv1652307012119563D
143145 0 0 0 0 999 V2000
-5.0157 -7.3213 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -5.9961 -2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 -5.0658 -2.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 -5.2087 -4.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 -4.0773 -2.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 -3.3514 -1.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5232 -2.6630 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -2.3042 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -2.1402 -2.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 -1.5136 -0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.3166 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1293 -0.7775 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5615 0.1831 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9122 0.4886 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3385 1.3376 3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 1.9133 4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 1.6134 4.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 0.7510 3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.7332 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 1.0704 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.4223 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 2.6829 1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9093 3.4440 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 2.9758 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 4.6746 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 2.5250 2.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0151 3.4205 3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 2.6642 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 3.2091 2.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 2.3320 0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4785 2.9567 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8107 3.6727 -0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0265 4.3704 -2.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9685 5.4473 -2.3774 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0090 6.4143 -1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 7.1232 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 6.9261 -1.8455 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 8.0525 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.0166 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 1.7613 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 1.4008 -2.6837 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 0.5184 -2.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7052 0.0840 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 0.2020 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -0.1972 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 -0.6712 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -0.0667 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -0.4200 1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1220 -1.5269 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1932 0.7687 2.4617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1836 1.6855 2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1275 0.5923 3.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3778 -0.1221 3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4560 0.5071 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6331 -0.1816 2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7725 -1.4848 3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7119 -2.1146 3.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5383 -1.4170 3.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.7237 -3.4341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9940 -0.5627 -4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -1.9985 -2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 -2.0980 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -3.0796 -2.8132 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 -3.1973 -2.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8837 -1.9310 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -1.1355 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.5111 -2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -3.9773 -3.6382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4303 -4.1995 -3.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8466 -4.5854 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 -3.9996 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 -5.6435 -1.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -6.3970 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -8.0554 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4215 -3.1703 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 -2.8332 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5487 -1.6225 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -1.6778 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 0.0410 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -1.3904 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -1.5522 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6264 0.0623 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3877 1.5999 3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 2.5811 5.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 2.0442 5.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6543 0.5468 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 0.9247 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.4047 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 5.3250 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 1.4716 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 4.4652 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 3.2981 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 3.0493 4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 1.4438 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 3.7809 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 4.4485 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 3.0237 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 4.8610 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 3.6199 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 5.9014 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 4.9949 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 7.0137 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 6.6930 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 8.2608 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 8.4734 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 1.6261 -3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 1.1151 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -0.3341 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 0.6068 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 -0.0172 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -0.4242 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2720 -1.6862 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 0.3767 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 -0.8992 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 -1.2993 3.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 -2.1874 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9594 -2.2819 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7646 1.4139 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 1.7813 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 1.6344 3.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6428 0.1789 4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3478 1.5505 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4944 0.3065 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6913 -2.0495 2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7836 -3.1355 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7318 -1.9539 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 -0.7609 -4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -0.0252 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -0.0949 -4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -1.6015 -4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -4.0112 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 -3.8595 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 -0.8187 -3.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 -4.9968 -3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 -3.5023 -4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9568 -3.2887 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 -4.9975 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -6.5633 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -7.4242 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 -5.8552 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 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 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
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21 22 1 0 0 0 0
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26 27 1 0 0 0 0
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28 29 2 0 0 0 0
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30 31 1 0 0 0 0
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
35 36 2 3 0 0 0
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31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 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 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
42 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
69 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
72 2 1 0 0 0 0
18 13 1 0 0 0 0
58 53 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
5 76 1 0 0 0 0
6 77 1 1 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 6 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
14 85 1 0 0 0 0
15 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
18 89 1 0 0 0 0
21 90 1 0 0 0 0
22 91 1 6 0 0 0
25 92 1 0 0 0 0
26 93 1 1 0 0 0
27 94 1 0 0 0 0
27 95 1 0 0 0 0
27 96 1 0 0 0 0
30 97 1 0 0 0 0
31 98 1 1 0 0 0
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42110 1 6 0 0 0
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73142 1 0 0 0 0
73143 1 0 0 0 0
M END
3D MOL for NP0008481 ([DMAdda5]MC‐FR)
RDKit 3D
143145 0 0 0 0 0 0 0 0999 V2000
-5.0157 -7.3213 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -5.9961 -2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 -5.0658 -2.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 -5.2087 -4.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 -4.0773 -2.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 -3.3514 -1.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5232 -2.6630 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -2.3042 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -2.1402 -2.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 -1.5136 -0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.3166 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1293 -0.7775 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 0.1831 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9122 0.4886 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3385 1.3376 3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 1.9133 4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 1.6134 4.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 0.7510 3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.7332 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 1.0704 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.4223 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 2.6829 1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9093 3.4440 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 2.9758 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 4.6746 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 2.5250 2.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0151 3.4205 3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 2.6642 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 3.2091 2.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 2.3320 0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4785 2.9567 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8107 3.6727 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 4.3704 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 5.4473 -2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 6.4143 -1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 7.1232 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 6.9261 -1.8455 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 8.0525 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 2.0166 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 1.7613 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 1.4008 -2.6837 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 0.5184 -2.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7052 0.0840 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 0.2020 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -0.1972 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 -0.6712 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -0.0667 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -0.4200 1.7788 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1220 -1.5269 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1932 0.7687 2.4617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1836 1.6855 2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1275 0.5923 3.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3778 -0.1221 3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4560 0.5071 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6331 -0.1816 2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7725 -1.4848 3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7119 -2.1146 3.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5383 -1.4170 3.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.7237 -3.4341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9940 -0.5627 -4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -1.9985 -2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 -2.0980 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -3.0796 -2.8132 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 -3.1973 -2.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8837 -1.9310 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -1.1355 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.5111 -2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -3.9773 -3.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 -4.1995 -3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -4.5854 -2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 -3.9996 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 -5.6435 -1.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -6.3970 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008481 ([DMAdda5]MC‐FR)
Mrv1652307012119563D
143145 0 0 0 0 999 V2000
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60133 1 0 0 0 0
63134 1 0 0 0 0
64135 1 1 0 0 0
67136 1 0 0 0 0
68137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 0 0 0 0
69140 1 0 0 0 0
73141 1 0 0 0 0
73142 1 0 0 0 0
73143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008481
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H70N10O12/c1-28(25-29(2)40(62)27-35-17-12-9-13-18-35)20-21-36-30(3)43(64)58-38(49(70)71)22-23-41(63)61(7)33(6)46(67)55-32(5)45(66)59-39(26-34-15-10-8-11-16-34)48(69)60-42(50(72)73)31(4)44(65)57-37(47(68)56-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-32,36-40,42,62H,6,14,19,22-24,26-27H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
> <INCHI_KEY>
QOQCTPNZCVODIX-DXENUKDNSA-N
> <FORMULA>
C51H70N10O12
> <MOLECULAR_WEIGHT>
1015.179
> <EXACT_MASS>
1014.517467734
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
107.4790961843218
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
-1.6772956071665597
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.695023819481201
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.083945500433951
> <JCHEM_PKA_STRONGEST_BASIC>
10.817872554883026
> <JCHEM_POLAR_SURFACE_AREA>
354.14
> <JCHEM_REFRACTIVITY>
269.47590000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008481 ([DMAdda5]MC‐FR)
RDKit 3D
143145 0 0 0 0 0 0 0 0999 V2000
-5.0157 -7.3213 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
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64135 1 1
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68138 1 0
69139 1 0
69140 1 0
73141 1 0
73142 1 0
73143 1 0
M END
PDB for NP0008481 ([DMAdda5]MC‐FR)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 -5.016 -7.321 -2.779 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.924 -5.996 -2.484 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.942 -5.066 -2.958 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.201 -5.209 -4.218 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.662 -4.077 -2.300 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.309 -3.351 -1.103 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.523 -2.663 -0.513 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.300 -2.304 -1.379 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.084 -2.140 -2.656 0.00 0.00 O+0 HETATM 10 N UNK 0 -4.585 -1.514 -0.537 0.00 0.00 N+0 HETATM 11 C UNK 0 -4.979 -0.317 0.279 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.129 -0.778 1.657 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.561 0.183 2.689 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.912 0.489 2.786 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.338 1.338 3.774 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.464 1.913 4.694 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.138 1.613 4.599 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.700 0.751 3.597 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.017 0.733 -0.103 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.284 1.070 -1.365 0.00 0.00 O+0 HETATM 21 N UNK 0 -2.969 1.422 0.434 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.722 2.683 1.108 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.909 3.444 1.482 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.050 2.976 1.260 0.00 0.00 O+0 HETATM 25 O UNK 0 -3.799 4.675 2.074 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.669 2.525 2.170 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.015 3.421 3.346 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.275 2.664 1.756 0.00 0.00 C+0 HETATM 29 O UNK 0 0.478 3.209 2.684 0.00 0.00 O+0 HETATM 30 N UNK 0 0.405 2.332 0.590 0.00 0.00 N+0 HETATM 31 C UNK 0 0.479 2.957 -0.709 0.00 0.00 C+0 HETATM 32 C UNK 0 1.811 3.673 -0.829 0.00 0.00 C+0 HETATM 33 C UNK 0 2.026 4.370 -2.127 0.00 0.00 C+0 HETATM 34 C UNK 0 0.969 5.447 -2.377 0.00 0.00 C+0 HETATM 35 N UNK 0 1.009 6.414 -1.317 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.046 7.123 -1.070 0.00 0.00 C+0 HETATM 37 N UNK 0 -1.195 6.926 -1.845 0.00 0.00 N+0 HETATM 38 N UNK 0 0.077 8.053 0.002 0.00 0.00 N+0 HETATM 39 C UNK 0 0.263 2.017 -1.841 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.989 1.761 -2.040 0.00 0.00 O+0 HETATM 41 N UNK 0 1.155 1.401 -2.684 0.00 0.00 N+0 HETATM 42 C UNK 0 2.274 0.518 -2.562 0.00 0.00 C+0 HETATM 43 C UNK 0 2.705 0.084 -1.244 0.00 0.00 C+0 HETATM 44 C UNK 0 3.994 0.202 -0.951 0.00 0.00 C+0 HETATM 45 C UNK 0 4.592 -0.197 0.349 0.00 0.00 C+0 HETATM 46 C UNK 0 3.690 -0.671 1.392 0.00 0.00 C+0 HETATM 47 C UNK 0 5.865 -0.067 0.564 0.00 0.00 C+0 HETATM 48 C UNK 0 6.603 -0.420 1.779 0.00 0.00 C+0 HETATM 49 C UNK 0 6.122 -1.527 2.617 0.00 0.00 C+0 HETATM 50 C UNK 0 7.193 0.769 2.462 0.00 0.00 C+0 HETATM 51 O UNK 0 6.184 1.686 2.859 0.00 0.00 O+0 HETATM 52 C UNK 0 8.127 0.592 3.577 0.00 0.00 C+0 HETATM 53 C UNK 0 9.378 -0.122 3.345 0.00 0.00 C+0 HETATM 54 C UNK 0 10.456 0.507 2.740 0.00 0.00 C+0 HETATM 55 C UNK 0 11.633 -0.182 2.580 0.00 0.00 C+0 HETATM 56 C UNK 0 11.773 -1.485 3.004 0.00 0.00 C+0 HETATM 57 C UNK 0 10.712 -2.115 3.603 0.00 0.00 C+0 HETATM 58 C UNK 0 9.538 -1.417 3.760 0.00 0.00 C+0 HETATM 59 C UNK 0 2.079 -0.724 -3.434 0.00 0.00 C+0 HETATM 60 C UNK 0 0.994 -0.563 -4.450 0.00 0.00 C+0 HETATM 61 C UNK 0 2.010 -1.999 -2.682 0.00 0.00 C+0 HETATM 62 O UNK 0 2.903 -2.098 -1.750 0.00 0.00 O+0 HETATM 63 N UNK 0 1.165 -3.080 -2.813 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.286 -3.197 -2.582 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.884 -1.931 -2.194 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.326 -1.135 -1.387 0.00 0.00 O+0 HETATM 67 O UNK 0 -2.103 -1.511 -2.689 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.976 -3.977 -3.638 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.430 -4.199 -3.371 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.847 -4.585 -2.033 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.403 -4.000 -1.019 0.00 0.00 O+0 HETATM 72 N UNK 0 -3.781 -5.644 -1.716 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.511 -6.397 -0.508 0.00 0.00 C+0 HETATM 74 H UNK 0 -4.310 -8.055 -2.465 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.877 -7.621 -3.384 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.613 -3.782 -2.710 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.008 -4.110 -0.356 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.422 -3.170 -0.986 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.639 -2.833 0.562 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.549 -1.623 -0.844 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.537 -1.678 -0.371 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.009 0.041 -0.033 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.272 -1.390 2.039 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.965 -1.552 1.642 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.626 0.062 2.094 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.388 1.600 3.882 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.793 2.581 5.475 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.434 2.044 5.295 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.654 0.547 3.594 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.971 0.925 0.331 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.200 3.405 0.363 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.573 5.325 2.188 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.836 1.472 2.602 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.770 4.465 3.133 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.049 3.298 3.676 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.390 3.049 4.224 0.00 0.00 H+0 HETATM 97 H UNK 0 1.032 1.444 0.631 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.271 3.781 -0.837 0.00 0.00 H+0 HETATM 99 H UNK 0 1.797 4.449 -0.022 0.00 0.00 H+0 HETATM 100 H UNK 0 2.668 3.024 -0.618 0.00 0.00 H+0 HETATM 101 H UNK 0 3.030 4.861 -2.146 0.00 0.00 H+0 HETATM 102 H UNK 0 2.022 3.620 -2.932 0.00 0.00 H+0 HETATM 103 H UNK 0 1.161 5.901 -3.377 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.040 4.995 -2.401 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.115 7.014 -2.894 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.139 6.693 -1.453 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.815 8.261 0.513 0.00 0.00 H+0 HETATM 108 H UNK 0 0.986 8.473 0.239 0.00 0.00 H+0 HETATM 109 H UNK 0 0.992 1.626 -3.749 0.00 0.00 H+0 HETATM 110 H UNK 0 3.129 1.115 -3.068 0.00 0.00 H+0 HETATM 111 H UNK 0 2.061 -0.334 -0.494 0.00 0.00 H+0 HETATM 112 H UNK 0 4.679 0.607 -1.681 0.00 0.00 H+0 HETATM 113 H UNK 0 2.752 -0.017 1.282 0.00 0.00 H+0 HETATM 114 H UNK 0 3.975 -0.424 2.437 0.00 0.00 H+0 HETATM 115 H UNK 0 3.272 -1.686 1.252 0.00 0.00 H+0 HETATM 116 H UNK 0 6.450 0.377 -0.290 0.00 0.00 H+0 HETATM 117 H UNK 0 7.573 -0.899 1.298 0.00 0.00 H+0 HETATM 118 H UNK 0 5.741 -1.299 3.614 0.00 0.00 H+0 HETATM 119 H UNK 0 5.442 -2.187 1.996 0.00 0.00 H+0 HETATM 120 H UNK 0 6.959 -2.282 2.839 0.00 0.00 H+0 HETATM 121 H UNK 0 7.765 1.414 1.695 0.00 0.00 H+0 HETATM 122 H UNK 0 5.487 1.781 2.179 0.00 0.00 H+0 HETATM 123 H UNK 0 8.429 1.634 3.917 0.00 0.00 H+0 HETATM 124 H UNK 0 7.643 0.179 4.508 0.00 0.00 H+0 HETATM 125 H UNK 0 10.348 1.551 2.401 0.00 0.00 H+0 HETATM 126 H UNK 0 12.494 0.307 2.104 0.00 0.00 H+0 HETATM 127 H UNK 0 12.691 -2.050 2.886 0.00 0.00 H+0 HETATM 128 H UNK 0 10.784 -3.135 3.950 0.00 0.00 H+0 HETATM 129 H UNK 0 8.732 -1.954 4.258 0.00 0.00 H+0 HETATM 130 H UNK 0 3.040 -0.761 -4.067 0.00 0.00 H+0 HETATM 131 H UNK 0 1.408 -0.025 -5.327 0.00 0.00 H+0 HETATM 132 H UNK 0 0.073 -0.095 -4.121 0.00 0.00 H+0 HETATM 133 H UNK 0 0.755 -1.601 -4.820 0.00 0.00 H+0 HETATM 134 H UNK 0 1.586 -4.011 -3.127 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.362 -3.860 -1.641 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.192 -0.819 -3.443 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.492 -4.997 -3.688 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.890 -3.502 -4.653 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.957 -3.289 -3.785 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.811 -4.997 -4.128 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.443 -6.563 -0.296 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.949 -7.424 -0.585 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.005 -5.855 0.337 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 76 CONECT 6 5 7 8 77 CONECT 7 6 78 79 80 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 81 CONECT 11 10 12 19 82 CONECT 12 11 13 83 84 CONECT 13 12 14 18 CONECT 14 13 15 85 CONECT 15 14 16 86 CONECT 16 15 17 87 CONECT 17 16 18 88 CONECT 18 17 13 89 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 90 CONECT 22 21 23 26 91 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 92 CONECT 26 22 27 28 93 CONECT 27 26 94 95 96 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 97 CONECT 31 30 32 39 98 CONECT 32 31 33 99 100 CONECT 33 32 34 101 102 CONECT 34 33 35 103 104 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 105 106 CONECT 38 36 107 108 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 109 CONECT 42 41 43 59 110 CONECT 43 42 44 111 CONECT 44 43 45 112 CONECT 45 44 46 47 CONECT 46 45 113 114 115 CONECT 47 45 48 116 CONECT 48 47 49 50 117 CONECT 49 48 118 119 120 CONECT 50 48 51 52 121 CONECT 51 50 122 CONECT 52 50 53 123 124 CONECT 53 52 54 58 CONECT 54 53 55 125 CONECT 55 54 56 126 CONECT 56 55 57 127 CONECT 57 56 58 128 CONECT 58 57 53 129 CONECT 59 42 60 61 130 CONECT 60 59 131 132 133 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 134 CONECT 64 63 65 68 135 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 136 CONECT 68 64 69 137 138 CONECT 69 68 70 139 140 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 2 CONECT 73 72 141 142 143 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 7 CONECT 81 10 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 14 CONECT 86 15 CONECT 87 16 CONECT 88 17 CONECT 89 18 CONECT 90 21 CONECT 91 22 CONECT 92 25 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 27 CONECT 97 30 CONECT 98 31 CONECT 99 32 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 34 CONECT 104 34 CONECT 105 37 CONECT 106 37 CONECT 107 38 CONECT 108 38 CONECT 109 41 CONECT 110 42 CONECT 111 43 CONECT 112 44 CONECT 113 46 CONECT 114 46 CONECT 115 46 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 49 CONECT 121 50 CONECT 122 51 CONECT 123 52 CONECT 124 52 CONECT 125 54 CONECT 126 55 CONECT 127 56 CONECT 128 57 CONECT 129 58 CONECT 130 59 CONECT 131 60 CONECT 132 60 CONECT 133 60 CONECT 134 63 CONECT 135 64 CONECT 136 67 CONECT 137 68 CONECT 138 68 CONECT 139 69 CONECT 140 69 CONECT 141 73 CONECT 142 73 CONECT 143 73 MASTER 0 0 0 0 0 0 0 0 143 0 290 0 END SMILES for NP0008481 ([DMAdda5]MC‐FR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0008481 ([DMAdda5]MC‐FR)InChI=1S/C51H70N10O12/c1-28(25-29(2)40(62)27-35-17-12-9-13-18-35)20-21-36-30(3)43(64)58-38(49(70)71)22-23-41(63)61(7)33(6)46(67)55-32(5)45(66)59-39(26-34-15-10-8-11-16-34)48(69)60-42(50(72)73)31(4)44(65)57-37(47(68)56-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-32,36-40,42,62H,6,14,19,22-24,26-27H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1 3D Structure for NP0008481 ([DMAdda5]MC‐FR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H70N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1015.1790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1014.51747 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@@H](O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H70N10O12/c1-28(25-29(2)40(62)27-35-17-12-9-13-18-35)20-21-36-30(3)43(64)58-38(49(70)71)22-23-41(63)61(7)33(6)46(67)55-32(5)45(66)59-39(26-34-15-10-8-11-16-34)48(69)60-42(50(72)73)31(4)44(65)57-37(47(68)56-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-32,36-40,42,62H,6,14,19,22-24,26-27H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QOQCTPNZCVODIX-DXENUKDNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
