Showing NP-Card for [D-Asp3]MC-HtyR (NP0007356)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:10:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3]MC-HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3]MC-HtyR is found in Anabaena. Based on a literature review very few articles have been published on [D-Asp3]MC-HtyR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007356 ([D-Asp3]MC-HtyR)
Mrv1652307012119513D
147149 0 0 0 0 999 V2000
-5.4434 -6.3578 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 -5.2921 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -4.1497 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 -4.4530 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -2.8008 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 -2.1576 -1.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8049 -3.0446 -2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 -0.8200 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -0.5230 -2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 0.1544 -0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 0.7666 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3831 0.1400 0.8239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8169 0.8998 2.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0890 0.2698 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -0.7747 3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1844 -1.3758 3.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4319 -0.9451 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5864 -1.5530 4.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4803 0.1000 2.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3339 0.6987 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 0.8669 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 -0.0359 2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.8989 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 3.2343 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3075 3.8875 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 3.2783 3.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 5.1812 1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 4.1041 0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9125 3.5172 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 3.4246 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 3.0349 0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 3.5964 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7621 4.3358 -0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2852 5.0323 -1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3410 6.1003 -2.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9689 6.6901 -3.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 7.9304 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 8.4993 -4.9007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 8.6826 -2.9340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 2.5961 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 3.0921 -2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 1.2094 -1.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 0.1371 -1.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5284 0.5516 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 -0.2281 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 0.0836 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 1.4163 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 -0.7530 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -0.7899 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2603 -2.0169 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0031 0.2511 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5184 -0.0236 0.9854 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9862 -1.1344 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3327 -2.3600 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8115 -3.3694 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9814 -3.2386 3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6297 -2.0037 3.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1497 -0.9734 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 0.4619 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7182 1.7818 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -0.8868 -0.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -0.3482 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -1.9814 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.8060 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -3.2147 -0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -3.8143 -1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3762 -4.4696 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -4.4268 -2.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -5.1327 -3.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 -4.8735 -1.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6867 -4.3811 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5484 -4.5830 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -4.0758 -3.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 -5.3166 -2.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -6.1371 -3.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -7.2281 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 -6.4457 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 -2.1617 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -2.0395 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 -2.5081 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 -3.9963 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -3.0586 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 0.5351 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 1.8282 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2613 -0.9363 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1714 0.3286 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 1.9189 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 0.8867 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0811 -1.1736 3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1133 -2.2083 4.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0533 -1.2306 4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4712 0.4495 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4202 1.5313 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 1.7314 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 3.2021 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 5.9094 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 5.0623 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 4.4769 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 2.2654 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 4.3987 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 5.1953 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 3.7871 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 5.6104 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 4.3899 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 6.8818 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 5.6985 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 8.2511 -5.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 9.1755 -4.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 9.1434 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 8.7889 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 0.8053 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 -0.4570 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 1.5203 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -1.2119 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 1.3972 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 2.1513 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 1.9228 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 -1.7399 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9319 -1.2153 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7158 -2.8862 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7041 -1.7416 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 -2.2467 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 1.2811 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0102 0.9378 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -0.1710 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2131 -2.5108 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0866 -4.3424 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3605 -4.0351 3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7562 -1.8738 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8811 -0.0047 3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3953 1.9530 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8420 2.0289 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 2.4368 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 -1.2991 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 0.0033 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 0.4977 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -1.1859 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -3.7202 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 -3.1024 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -4.7392 -4.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -5.7838 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -5.1667 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -4.9202 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -3.3018 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -7.1258 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 -6.3237 -3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -5.5731 -4.0620 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
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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
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
11 21 1 0 0 0 0
21 22 2 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
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28 29 1 0 0 0 0
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32 33 1 0 0 0 0
33 34 1 0 0 0 0
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36 37 2 3 0 0 0
37 38 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 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
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 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
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
20 14 1 0 0 0 0
58 53 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 1 0 0 0
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7 81 1 0 0 0 0
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10 83 1 0 0 0 0
11 84 1 6 0 0 0
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12 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
15 89 1 0 0 0 0
16 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
20 93 1 0 0 0 0
23 94 1 0 0 0 0
24 95 1 6 0 0 0
27 96 1 0 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
31 99 1 0 0 0 0
32100 1 6 0 0 0
33101 1 0 0 0 0
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35105 1 0 0 0 0
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38107 1 0 0 0 0
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75147 1 0 0 0 0
M END
3D MOL for NP0007356 ([D-Asp3]MC-HtyR)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
-5.4434 -6.3578 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 -5.2921 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -4.1497 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 -4.4530 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -2.8008 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 -2.1576 -1.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8049 -3.0446 -2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 -0.8200 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -0.5230 -2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 0.1544 -0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 0.7666 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3831 0.1400 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 0.8998 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0890 0.2698 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -0.7747 3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1844 -1.3758 3.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4319 -0.9451 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5864 -1.5530 4.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4803 0.1000 2.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3339 0.6987 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 0.8669 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 -0.0359 2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.8989 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 3.2343 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3075 3.8875 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 3.2783 3.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 5.1812 1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 4.1041 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 3.5172 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 3.4246 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 3.0349 0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 3.5964 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7621 4.3358 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 5.0323 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 6.1003 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 6.6901 -3.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 7.9304 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 8.4993 -4.9007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 8.6826 -2.9340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 2.5961 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 3.0921 -2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 1.2094 -1.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 0.1371 -1.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5284 0.5516 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5601 -0.2281 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 0.0836 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 1.4163 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 -0.7530 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -0.7899 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2603 -2.0169 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0031 0.2511 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5184 -0.0236 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9862 -1.1344 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3327 -2.3600 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8115 -3.3694 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9814 -3.2386 3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6297 -2.0037 3.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1497 -0.9734 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 0.4619 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7182 1.7818 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -0.8868 -0.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3324 -0.3482 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -1.9814 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.8060 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -3.2147 -0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -3.8143 -1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3762 -4.4696 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -4.4268 -2.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -5.1327 -3.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007356 ([D-Asp3]MC-HtyR)
Mrv1652307012119513D
147149 0 0 0 0 999 V2000
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19 92 1 0 0 0 0
20 93 1 0 0 0 0
23 94 1 0 0 0 0
24 95 1 6 0 0 0
27 96 1 0 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
31 99 1 0 0 0 0
32100 1 6 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 0 0 0 0
35106 1 0 0 0 0
38107 1 0 0 0 0
38108 1 0 0 0 0
39109 1 0 0 0 0
39110 1 0 0 0 0
42111 1 0 0 0 0
43112 1 6 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 6 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 6 0 0 0
52124 1 0 0 0 0
52125 1 0 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 0 0 0 0
58130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
61134 1 6 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
65138 1 0 0 0 0
66139 1 6 0 0 0
69140 1 0 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
71144 1 0 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
75147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007356
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([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])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[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])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
> <INCHI_KEY>
BTHUKOWVYGPUOP-QDFQMAEMSA-N
> <FORMULA>
C52H72N10O13
> <MOLECULAR_WEIGHT>
1045.205
> <EXACT_MASS>
1044.528032418
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
111.66932143864176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.41
> <JCHEM_LOGP>
-1.4271839502689856
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.645068503010441
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.04235009152164
> <JCHEM_PKA_STRONGEST_BASIC>
10.86642462952819
> <JCHEM_POLAR_SURFACE_AREA>
363.36999999999995
> <JCHEM_REFRACTIVITY>
276.2345000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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 NP0007356 ([D-Asp3]MC-HtyR)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
-5.4434 -6.3578 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7621 4.3358 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 5.0323 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 6.1003 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6782 7.9304 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2368 0.1371 -1.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5284 0.5516 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9007 0.0836 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 1.4163 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2603 -2.0169 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0031 0.2511 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.8115 -3.3694 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6297 -2.0037 3.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6296 0.4619 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7182 1.7818 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7770 2.2654 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4971 5.1953 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 3.7871 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 5.6104 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 4.3899 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 6.8818 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9391 8.2511 -5.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 9.1755 -4.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 9.1434 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5522 -0.4570 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 1.5203 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -1.2119 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 1.3972 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 2.1513 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 1.9228 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 -1.7399 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9319 -1.2153 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7158 -2.8862 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7041 -1.7416 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 -2.2467 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 1.2811 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0102 0.9378 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8763 -0.1710 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3953 1.9530 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8420 2.0289 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 2.4368 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 -1.2991 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 0.0033 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8405 -5.5731 -4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
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46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
43 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
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66 67 1 0
67 68 2 0
67 69 1 0
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70 71 1 0
71 72 1 0
72 73 2 0
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74 75 1 0
74 2 1 0
20 14 1 0
58 53 1 0
1 76 1 0
1 77 1 0
5 78 1 0
6 79 1 1
7 80 1 0
7 81 1 0
7 82 1 0
10 83 1 0
11 84 1 6
12 85 1 0
12 86 1 0
13 87 1 0
13 88 1 0
15 89 1 0
16 90 1 0
18 91 1 0
19 92 1 0
20 93 1 0
23 94 1 0
24 95 1 6
27 96 1 0
28 97 1 0
28 98 1 0
31 99 1 0
32100 1 6
33101 1 0
33102 1 0
34103 1 0
34104 1 0
35105 1 0
35106 1 0
38107 1 0
38108 1 0
39109 1 0
39110 1 0
42111 1 0
43112 1 6
44113 1 0
45114 1 0
47115 1 0
47116 1 0
47117 1 0
48118 1 0
49119 1 6
50120 1 0
50121 1 0
50122 1 0
51123 1 6
52124 1 0
52125 1 0
54126 1 0
55127 1 0
56128 1 0
57129 1 0
58130 1 0
60131 1 0
60132 1 0
60133 1 0
61134 1 6
62135 1 0
62136 1 0
62137 1 0
65138 1 0
66139 1 6
69140 1 0
70141 1 0
70142 1 0
71143 1 0
71144 1 0
75145 1 0
75146 1 0
75147 1 0
M END
PDB for NP0007356 ([D-Asp3]MC-HtyR)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 -5.443 -6.358 -0.668 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.676 -5.292 -0.891 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.796 -4.150 0.007 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.903 -4.453 1.254 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.804 -2.801 -0.352 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.646 -2.158 -1.337 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.805 -3.045 -2.581 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.155 -0.820 -1.699 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.268 -0.523 -2.949 0.00 0.00 O+0 HETATM 10 N UNK 0 -4.592 0.154 -0.885 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.115 0.767 0.313 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.383 0.140 0.824 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.817 0.900 2.077 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.089 0.270 2.579 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.037 -0.775 3.477 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.184 -1.376 3.959 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.432 -0.945 3.554 0.00 0.00 C+0 HETATM 18 O UNK 0 -11.586 -1.553 4.042 0.00 0.00 O+0 HETATM 19 C UNK 0 -10.480 0.100 2.656 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.334 0.699 2.175 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.077 0.867 1.369 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.062 -0.036 2.248 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.124 1.899 1.441 0.00 0.00 N+0 HETATM 24 C UNK 0 -3.383 3.234 1.012 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.308 3.888 2.008 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.729 3.278 3.020 0.00 0.00 O+0 HETATM 27 O UNK 0 -4.700 5.181 1.806 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.168 4.104 0.894 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.913 3.517 1.360 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.757 3.425 2.624 0.00 0.00 O+0 HETATM 31 N UNK 0 0.163 3.035 0.578 0.00 0.00 N+0 HETATM 32 C UNK 0 0.468 3.596 -0.723 0.00 0.00 C+0 HETATM 33 C UNK 0 1.762 4.336 -0.555 0.00 0.00 C+0 HETATM 34 C UNK 0 2.285 5.032 -1.777 0.00 0.00 C+0 HETATM 35 C UNK 0 1.341 6.100 -2.283 0.00 0.00 C+0 HETATM 36 N UNK 0 1.969 6.690 -3.476 0.00 0.00 N+0 HETATM 37 C UNK 0 1.678 7.930 -3.749 0.00 0.00 C+0 HETATM 38 N UNK 0 2.286 8.499 -4.901 0.00 0.00 N+0 HETATM 39 N UNK 0 0.793 8.683 -2.934 0.00 0.00 N+0 HETATM 40 C UNK 0 0.527 2.596 -1.798 0.00 0.00 C+0 HETATM 41 O UNK 0 0.742 3.092 -2.976 0.00 0.00 O+0 HETATM 42 N UNK 0 0.388 1.209 -1.786 0.00 0.00 N+0 HETATM 43 C UNK 0 1.237 0.137 -1.335 0.00 0.00 C+0 HETATM 44 C UNK 0 2.528 0.552 -0.763 0.00 0.00 C+0 HETATM 45 C UNK 0 3.560 -0.228 -0.775 0.00 0.00 C+0 HETATM 46 C UNK 0 4.901 0.084 -0.236 0.00 0.00 C+0 HETATM 47 C UNK 0 5.126 1.416 0.347 0.00 0.00 C+0 HETATM 48 C UNK 0 5.879 -0.753 -0.276 0.00 0.00 C+0 HETATM 49 C UNK 0 7.260 -0.790 0.134 0.00 0.00 C+0 HETATM 50 C UNK 0 7.260 -2.017 1.149 0.00 0.00 C+0 HETATM 51 C UNK 0 8.003 0.251 0.797 0.00 0.00 C+0 HETATM 52 C UNK 0 9.518 -0.024 0.985 0.00 0.00 C+0 HETATM 53 C UNK 0 9.986 -1.134 1.756 0.00 0.00 C+0 HETATM 54 C UNK 0 10.333 -2.360 1.227 0.00 0.00 C+0 HETATM 55 C UNK 0 10.812 -3.369 2.011 0.00 0.00 C+0 HETATM 56 C UNK 0 10.981 -3.239 3.371 0.00 0.00 C+0 HETATM 57 C UNK 0 10.630 -2.004 3.889 0.00 0.00 C+0 HETATM 58 C UNK 0 10.150 -0.973 3.144 0.00 0.00 C+0 HETATM 59 O UNK 0 7.630 0.462 2.165 0.00 0.00 O+0 HETATM 60 C UNK 0 7.718 1.782 2.530 0.00 0.00 C+0 HETATM 61 C UNK 0 0.477 -0.887 -0.544 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.332 -0.348 0.590 0.00 0.00 C+0 HETATM 63 C UNK 0 1.347 -1.981 -0.087 0.00 0.00 C+0 HETATM 64 O UNK 0 1.982 -1.806 1.008 0.00 0.00 O+0 HETATM 65 N UNK 0 1.535 -3.215 -0.768 0.00 0.00 N+0 HETATM 66 C UNK 0 0.620 -3.814 -1.684 0.00 0.00 C+0 HETATM 67 C UNK 0 1.376 -4.470 -2.781 0.00 0.00 C+0 HETATM 68 O UNK 0 2.617 -4.427 -2.770 0.00 0.00 O+0 HETATM 69 O UNK 0 0.725 -5.133 -3.825 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.262 -4.874 -1.055 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.687 -4.381 -0.834 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.548 -4.583 -2.017 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.185 -4.076 -3.105 0.00 0.00 O+0 HETATM 74 N UNK 0 -3.765 -5.317 -2.001 0.00 0.00 N+0 HETATM 75 C UNK 0 -4.136 -6.137 -3.139 0.00 0.00 C+0 HETATM 76 H UNK 0 -5.365 -7.228 -1.337 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.146 -6.446 0.123 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.117 -2.162 0.154 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.710 -2.039 -0.976 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.593 -2.508 -3.188 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.230 -3.996 -2.280 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.903 -3.059 -3.190 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.630 0.535 -1.160 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.402 1.828 0.050 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.261 -0.936 1.088 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.171 0.329 0.069 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.113 1.919 1.732 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.085 0.887 2.881 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.081 -1.174 3.846 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.113 -2.208 4.674 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.053 -1.231 4.884 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.471 0.450 2.329 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.420 1.531 1.460 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.141 1.731 1.829 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.963 3.202 0.068 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.252 5.909 2.374 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.296 5.062 1.486 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.142 4.477 -0.164 0.00 0.00 H+0 HETATM 99 H UNK 0 0.777 2.265 0.915 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.292 4.399 -0.946 0.00 0.00 H+0 HETATM 101 H UNK 0 1.497 5.195 0.167 0.00 0.00 H+0 HETATM 102 H UNK 0 2.550 3.787 -0.007 0.00 0.00 H+0 HETATM 103 H UNK 0 3.203 5.610 -1.414 0.00 0.00 H+0 HETATM 104 H UNK 0 2.558 4.390 -2.614 0.00 0.00 H+0 HETATM 105 H UNK 0 1.272 6.882 -1.489 0.00 0.00 H+0 HETATM 106 H UNK 0 0.345 5.699 -2.523 0.00 0.00 H+0 HETATM 107 H UNK 0 1.939 8.251 -5.846 0.00 0.00 H+0 HETATM 108 H UNK 0 3.091 9.175 -4.795 0.00 0.00 H+0 HETATM 109 H UNK 0 1.167 9.143 -2.089 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.217 8.789 -3.151 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.534 0.805 -2.209 0.00 0.00 H+0 HETATM 112 H UNK 0 1.552 -0.457 -2.274 0.00 0.00 H+0 HETATM 113 H UNK 0 2.633 1.520 -0.315 0.00 0.00 H+0 HETATM 114 H UNK 0 3.427 -1.212 -1.232 0.00 0.00 H+0 HETATM 115 H UNK 0 5.167 1.397 1.450 0.00 0.00 H+0 HETATM 116 H UNK 0 4.312 2.151 0.121 0.00 0.00 H+0 HETATM 117 H UNK 0 6.013 1.923 -0.136 0.00 0.00 H+0 HETATM 118 H UNK 0 5.539 -1.740 -0.784 0.00 0.00 H+0 HETATM 119 H UNK 0 7.932 -1.215 -0.686 0.00 0.00 H+0 HETATM 120 H UNK 0 7.716 -2.886 0.690 0.00 0.00 H+0 HETATM 121 H UNK 0 7.704 -1.742 2.088 0.00 0.00 H+0 HETATM 122 H UNK 0 6.179 -2.247 1.399 0.00 0.00 H+0 HETATM 123 H UNK 0 8.038 1.281 0.360 0.00 0.00 H+0 HETATM 124 H UNK 0 10.010 0.938 1.282 0.00 0.00 H+0 HETATM 125 H UNK 0 9.876 -0.171 -0.084 0.00 0.00 H+0 HETATM 126 H UNK 0 10.213 -2.511 0.135 0.00 0.00 H+0 HETATM 127 H UNK 0 11.087 -4.342 1.585 0.00 0.00 H+0 HETATM 128 H UNK 0 11.361 -4.035 3.997 0.00 0.00 H+0 HETATM 129 H UNK 0 10.756 -1.874 4.979 0.00 0.00 H+0 HETATM 130 H UNK 0 9.881 -0.005 3.599 0.00 0.00 H+0 HETATM 131 H UNK 0 7.395 1.953 3.576 0.00 0.00 H+0 HETATM 132 H UNK 0 8.842 2.029 2.546 0.00 0.00 H+0 HETATM 133 H UNK 0 7.290 2.437 1.780 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.292 -1.299 -1.281 0.00 0.00 H+0 HETATM 135 H UNK 0 0.225 0.003 1.456 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.935 0.498 0.185 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.019 -1.186 0.910 0.00 0.00 H+0 HETATM 138 H UNK 0 2.443 -3.720 -0.565 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.070 -3.102 -2.182 0.00 0.00 H+0 HETATM 140 H UNK 0 0.654 -4.739 -4.756 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.334 -5.784 -1.688 0.00 0.00 H+0 HETATM 142 H UNK 0 0.191 -5.167 -0.101 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.057 -4.920 0.061 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.668 -3.302 -0.571 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.621 -7.126 -3.080 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.208 -6.324 -3.217 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.841 -5.573 -4.062 0.00 0.00 H+0 CONECT 1 2 76 77 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 8 79 CONECT 7 6 80 81 82 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 83 CONECT 11 10 12 21 84 CONECT 12 11 13 85 86 CONECT 13 12 14 87 88 CONECT 14 13 15 20 CONECT 15 14 16 89 CONECT 16 15 17 90 CONECT 17 16 18 19 CONECT 18 17 91 CONECT 19 17 20 92 CONECT 20 19 14 93 CONECT 21 11 22 23 CONECT 22 21 CONECT 23 21 24 94 CONECT 24 23 25 28 95 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 96 CONECT 28 24 29 97 98 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 99 CONECT 32 31 33 40 100 CONECT 33 32 34 101 102 CONECT 34 33 35 103 104 CONECT 35 34 36 105 106 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 107 108 CONECT 39 37 109 110 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 111 CONECT 43 42 44 61 112 CONECT 44 43 45 113 CONECT 45 44 46 114 CONECT 46 45 47 48 CONECT 47 46 115 116 117 CONECT 48 46 49 118 CONECT 49 48 50 51 119 CONECT 50 49 120 121 122 CONECT 51 49 52 59 123 CONECT 52 51 53 124 125 CONECT 53 52 54 58 CONECT 54 53 55 126 CONECT 55 54 56 127 CONECT 56 55 57 128 CONECT 57 56 58 129 CONECT 58 57 53 130 CONECT 59 51 60 CONECT 60 59 131 132 133 CONECT 61 43 62 63 134 CONECT 62 61 135 136 137 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 138 CONECT 66 65 67 70 139 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 140 CONECT 70 66 71 141 142 CONECT 71 70 72 143 144 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 2 CONECT 75 74 145 146 147 CONECT 76 1 CONECT 77 1 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 7 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 13 CONECT 89 15 CONECT 90 16 CONECT 91 18 CONECT 92 19 CONECT 93 20 CONECT 94 23 CONECT 95 24 CONECT 96 27 CONECT 97 28 CONECT 98 28 CONECT 99 31 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 35 CONECT 107 38 CONECT 108 38 CONECT 109 39 CONECT 110 39 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 45 CONECT 115 47 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 50 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 52 CONECT 126 54 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 60 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 62 CONECT 138 65 CONECT 139 66 CONECT 140 69 CONECT 141 70 CONECT 142 70 CONECT 143 71 CONECT 144 71 CONECT 145 75 CONECT 146 75 CONECT 147 75 MASTER 0 0 0 0 0 0 0 0 147 0 298 0 END SMILES for NP0007356 ([D-Asp3]MC-HtyR)[H]OC(=O)[C@]1([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])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[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])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0007356 ([D-Asp3]MC-HtyR)InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1 3D Structure for NP0007356 ([D-Asp3]MC-HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H72N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1045.2050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1044.52803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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 | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BTHUKOWVYGPUOP-QDFQMAEMSA-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 | NPA027542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 15160479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
