Showing NP-Card for Mevalagmapeptide (NP0013945)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:13:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mevalagmapeptide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mevalagmapeptide is found in Xenorhabdus doucetiae. Mevalagmapeptide was first documented in 2015 (PMID: 25826784). Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanimidic acid (PMID: 28702004). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013945 (Mevalagmapeptide)
Mrv1652307042106593D
112111 0 0 0 0 999 V2000
-8.5411 -2.8850 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4069 -1.8184 1.9264 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.7359 -0.6632 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3225 -0.8857 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 -1.5155 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -0.4468 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -0.5688 -0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2319 0.4510 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 1.1365 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 0.8434 -2.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 1.8367 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 0.3946 -2.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8907 1.5528 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 2.5077 -2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 1.7401 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 0.7225 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 2.9703 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1323 2.8162 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 3.6758 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.8949 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 1.9059 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8752 0.5408 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.3881 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 0.1727 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -1.1898 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0916 -2.1227 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6304 -3.5126 -0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0779 -3.7139 -0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9739 -2.9846 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5950 -3.3890 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 -2.5037 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4856 -4.7200 1.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 2.7901 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4571 2.3024 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 3.1541 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 3.9706 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1141 5.1826 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 3.5394 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.4789 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3299 -0.8432 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 0.0219 -4.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -1.9261 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3597 -2.0689 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 -3.0820 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 0.2705 2.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0289 0.6055 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -0.5697 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -2.9459 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 -2.5571 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -3.8428 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -1.6364 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3465 -0.1153 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 0.0478 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -0.6291 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 1.9367 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 2.7897 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 1.6237 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -0.2689 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.0198 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 0.3351 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -0.1466 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.5057 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 1.1720 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 2.4126 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 0.9336 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8149 -1.1470 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 -1.6360 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -1.8071 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -2.1965 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -3.9210 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -4.2273 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 -3.4545 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3475 -4.8127 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -2.0386 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4128 -2.2407 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -4.9436 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -5.5287 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 3.7626 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.7045 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 3.1506 3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.7330 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 3.2460 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 4.1569 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4112 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 4.3279 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 5.4403 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 6.0342 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 4.8542 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.9919 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 3.0028 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 4.4355 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 -1.4523 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4776 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.0195 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -1.5017 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.0865 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -0.7518 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.9585 -4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 -1.9703 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 -1.4251 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -3.1290 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.8077 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -3.3813 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -3.9533 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -2.8019 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 1.1079 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.2462 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6097 1.0878 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 1.4107 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.6356 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 -0.2266 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 -0.3930 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 3 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
17 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
12 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
7 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
3 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
3 52 1 6 0 0 0
6 53 1 0 0 0 0
7 54 1 1 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 58 1 1 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 6 0 0 0
20 63 1 0 0 0 0
21 64 1 6 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 6 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 92 1 6 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 99 1 6 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
43102 1 0 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
44105 1 0 0 0 0
45106 1 6 0 0 0
46107 1 0 0 0 0
46108 1 0 0 0 0
46109 1 0 0 0 0
47110 1 0 0 0 0
47111 1 0 0 0 0
47112 1 0 0 0 0
M END
3D MOL for NP0013945 (Mevalagmapeptide)
RDKit 3D
112111 0 0 0 0 0 0 0 0999 V2000
-8.5411 -2.8850 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4069 -1.8184 1.9264 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7359 -0.6632 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3225 -0.8857 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 -1.5155 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -0.4468 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -0.5688 -0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2319 0.4510 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 1.1365 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 0.8434 -2.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 1.8367 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 0.3946 -2.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8907 1.5528 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 2.5077 -2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 1.7401 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 0.7225 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 2.9703 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1323 2.8162 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 3.6758 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.8949 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 1.9059 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8752 0.5408 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.3881 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 0.1727 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -1.1898 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -2.1227 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -3.5126 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -3.7139 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9739 -2.9846 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5950 -3.3890 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 -2.5037 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4856 -4.7200 1.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 2.7901 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4571 2.3024 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 3.1541 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 3.9706 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1141 5.1826 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 3.5394 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.4789 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3299 -0.8432 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 0.0219 -4.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -1.9261 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3597 -2.0689 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 -3.0820 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 0.2705 2.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0289 0.6055 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -0.5697 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -2.9459 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 -2.5571 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -3.8428 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -1.6364 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3465 -0.1153 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 0.0478 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -0.6291 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 1.9367 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 2.7897 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 1.6237 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -0.2689 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.0198 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 0.3351 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -0.1466 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.5057 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 1.1720 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 2.4126 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 0.9336 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8149 -1.1470 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 -1.6360 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -1.8071 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -2.1965 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -3.9210 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -4.2273 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 -3.4545 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3475 -4.8127 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -2.0386 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4128 -2.2407 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -4.9436 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -5.5287 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 3.7626 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.7045 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 3.1506 3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.7330 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 3.2460 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 4.1569 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4112 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 4.3279 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 5.4403 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 6.0342 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 4.8542 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.9919 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 3.0028 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 4.4355 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 -1.4523 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4776 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.0195 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -1.5017 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.0865 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -0.7518 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.9585 -4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 -1.9703 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 -1.4251 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -3.1290 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.8077 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -3.3813 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -3.9533 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -2.8019 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 1.1079 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.2462 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6097 1.0878 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 1.4107 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.6356 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 -0.2266 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 -0.3930 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
21 33 1 0
33 34 1 0
33 35 1 0
17 36 1 0
36 37 1 0
36 38 1 0
12 39 1 0
39 40 1 0
39 41 1 0
7 42 1 0
42 43 1 0
42 44 1 0
3 45 1 0
45 46 1 0
45 47 1 0
1 48 1 0
1 49 1 0
1 50 1 0
2 51 1 0
3 52 1 6
6 53 1 0
7 54 1 1
11 55 1 0
11 56 1 0
11 57 1 0
12 58 1 1
16 59 1 0
16 60 1 0
16 61 1 0
17 62 1 6
20 63 1 0
21 64 1 6
24 65 1 0
25 66 1 0
25 67 1 0
26 68 1 0
26 69 1 0
27 70 1 0
27 71 1 0
28 72 1 0
28 73 1 0
31 74 1 0
31 75 1 0
32 76 1 0
32 77 1 0
33 78 1 6
34 79 1 0
34 80 1 0
34 81 1 0
35 82 1 0
35 83 1 0
35 84 1 0
36 85 1 6
37 86 1 0
37 87 1 0
37 88 1 0
38 89 1 0
38 90 1 0
38 91 1 0
39 92 1 6
40 93 1 0
40 94 1 0
40 95 1 0
41 96 1 0
41 97 1 0
41 98 1 0
42 99 1 6
43100 1 0
43101 1 0
43102 1 0
44103 1 0
44104 1 0
44105 1 0
45106 1 6
46107 1 0
46108 1 0
46109 1 0
47110 1 0
47111 1 0
47112 1 0
M END
3D SDF for NP0013945 (Mevalagmapeptide)
Mrv1652307042106593D
112111 0 0 0 0 999 V2000
-8.5411 -2.8850 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4069 -1.8184 1.9264 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.7359 -0.6632 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3225 -0.8857 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 -1.5155 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -0.4468 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -0.5688 -0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2319 0.4510 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 1.1365 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 0.8434 -2.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 1.8367 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 0.3946 -2.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8907 1.5528 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 2.5077 -2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 1.7401 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 0.7225 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 2.9703 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1323 2.8162 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 3.6758 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.8949 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 1.9059 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8752 0.5408 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.3881 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 0.1727 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -1.1898 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0916 -2.1227 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6304 -3.5126 -0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0779 -3.7139 -0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9739 -2.9846 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5950 -3.3890 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 -2.5037 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4856 -4.7200 1.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 2.7901 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4571 2.3024 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 3.1541 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 3.9706 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1141 5.1826 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 3.5394 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.4789 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3299 -0.8432 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 0.0219 -4.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -1.9261 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3597 -2.0689 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 -3.0820 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 0.2705 2.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0289 0.6055 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -0.5697 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -2.9459 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 -2.5571 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -3.8428 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -1.6364 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3465 -0.1153 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 0.0478 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -0.6291 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 1.9367 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 2.7897 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 1.6237 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -0.2689 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.0198 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 0.3351 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -0.1466 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.5057 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 1.1720 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 2.4126 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 0.9336 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8149 -1.1470 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 -1.6360 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -1.8071 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -2.1965 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -3.9210 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -4.2273 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 -3.4545 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3475 -4.8127 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -2.0386 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4128 -2.2407 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -4.9436 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -5.5287 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 3.7626 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.7045 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 3.1506 3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.7330 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 3.2460 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 4.1569 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4112 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 4.3279 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 5.4403 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 6.0342 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 4.8542 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.9919 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 3.0028 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 4.4355 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 -1.4523 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4776 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.0195 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -1.5017 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.0865 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -0.7518 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.9585 -4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 -1.9703 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 -1.4251 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -3.1290 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.8077 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -3.3813 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -3.9533 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -2.8019 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 1.1079 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.2462 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6097 1.0878 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 1.4107 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.6356 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 -0.2266 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 -0.3930 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 3 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
17 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
12 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
7 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
3 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
3 52 1 6 0 0 0
6 53 1 0 0 0 0
7 54 1 1 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 58 1 1 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 6 0 0 0
20 63 1 0 0 0 0
21 64 1 6 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 6 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
39 92 1 6 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 99 1 6 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
43102 1 0 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
44105 1 0 0 0 0
45106 1 6 0 0 0
46107 1 0 0 0 0
46108 1 0 0 0 0
46109 1 0 0 0 0
47110 1 0 0 0 0
47111 1 0 0 0 0
47112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013945
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H65N9O5/c1-18(2)23(36-11)29(44)40-25(20(5)6)31(46)42(13)27(22(9)10)32(47)41(12)26(21(7)8)30(45)39-24(19(3)4)28(43)37-16-14-15-17-38-33(34)35/h18-27,36H,14-17H2,1-13H3,(H,37,43)(H,39,45)(H,40,44)(H4,34,35,38)/t23-,24-,25-,26-,27-/m0/s1
> <INCHI_KEY>
PFGLCBILHVLCQP-IRGGMKSGSA-N
> <FORMULA>
C33H65N9O5
> <MOLECULAR_WEIGHT>
667.941
> <EXACT_MASS>
667.510866229
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
76.44684804926325
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
> <ALOGPS_LOGP>
2.00
> <JCHEM_LOGP>
1.1808694595542215
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
12.900531351272331
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.341588804576563
> <JCHEM_PKA_STRONGEST_BASIC>
11.251447101958428
> <JCHEM_POLAR_SURFACE_AREA>
204.35000000000002
> <JCHEM_REFRACTIVITY>
183.83340000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013945 (Mevalagmapeptide)
RDKit 3D
112111 0 0 0 0 0 0 0 0999 V2000
-8.5411 -2.8850 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4069 -1.8184 1.9264 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7359 -0.6632 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3225 -0.8857 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 -1.5155 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -0.4468 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 -0.5688 -0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2319 0.4510 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 1.1365 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 0.8434 -2.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 1.8367 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 0.3946 -2.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8907 1.5528 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 2.5077 -2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 1.7401 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 0.7225 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 2.9703 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1323 2.8162 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 3.6758 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.8949 0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 1.9059 0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8752 0.5408 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0513 -0.3881 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 0.1727 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -1.1898 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -2.1227 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -3.5126 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -3.7139 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9739 -2.9846 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5950 -3.3890 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 -2.5037 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4856 -4.7200 1.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 2.7901 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4571 2.3024 2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 3.1541 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 3.9706 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1141 5.1826 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 3.5394 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.4789 -3.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3299 -0.8432 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 0.0219 -4.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 -1.9261 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3597 -2.0689 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 -3.0820 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 0.2705 2.6968 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0289 0.6055 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -0.5697 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -2.9459 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4022 -2.5571 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -3.8428 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -1.6364 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3465 -0.1153 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 0.0478 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -0.6291 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 1.9367 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 2.7897 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 1.6237 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -0.2689 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.0198 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 0.3351 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -0.1466 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 3.5057 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 1.1720 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 2.4126 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 0.9336 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8149 -1.1470 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 -1.6360 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -1.8071 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -2.1965 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 -3.9210 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -4.2273 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 -3.4545 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3475 -4.8127 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -2.0386 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4128 -2.2407 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3792 -4.9436 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5146 -5.5287 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 3.7626 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.7045 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 3.1506 3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.7330 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 3.2460 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 4.1569 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 2.4112 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 4.3279 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 5.4403 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 6.0342 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 4.8542 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.9919 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 3.0028 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 4.4355 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 -1.4523 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4776 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.0195 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 -1.5017 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.0865 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -0.7518 -4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.9585 -4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 -1.9703 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 -1.4251 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -3.1290 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.8077 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -3.3813 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -3.9533 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -2.8019 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 1.1079 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.2462 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6097 1.0878 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 1.4107 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.6356 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 -0.2266 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 -0.3930 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
21 33 1 0
33 34 1 0
33 35 1 0
17 36 1 0
36 37 1 0
36 38 1 0
12 39 1 0
39 40 1 0
39 41 1 0
7 42 1 0
42 43 1 0
42 44 1 0
3 45 1 0
45 46 1 0
45 47 1 0
1 48 1 0
1 49 1 0
1 50 1 0
2 51 1 0
3 52 1 6
6 53 1 0
7 54 1 1
11 55 1 0
11 56 1 0
11 57 1 0
12 58 1 1
16 59 1 0
16 60 1 0
16 61 1 0
17 62 1 6
20 63 1 0
21 64 1 6
24 65 1 0
25 66 1 0
25 67 1 0
26 68 1 0
26 69 1 0
27 70 1 0
27 71 1 0
28 72 1 0
28 73 1 0
31 74 1 0
31 75 1 0
32 76 1 0
32 77 1 0
33 78 1 6
34 79 1 0
34 80 1 0
34 81 1 0
35 82 1 0
35 83 1 0
35 84 1 0
36 85 1 6
37 86 1 0
37 87 1 0
37 88 1 0
38 89 1 0
38 90 1 0
38 91 1 0
39 92 1 6
40 93 1 0
40 94 1 0
40 95 1 0
41 96 1 0
41 97 1 0
41 98 1 0
42 99 1 6
43100 1 0
43101 1 0
43102 1 0
44103 1 0
44104 1 0
44105 1 0
45106 1 6
46107 1 0
46108 1 0
46109 1 0
47110 1 0
47111 1 0
47112 1 0
M END
PDB for NP0013945 (Mevalagmapeptide)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.541 -2.885 0.940 0.00 0.00 C+0 HETATM 2 N UNK 0 -8.407 -1.818 1.926 0.00 0.00 N+0 HETATM 3 C UNK 0 -7.736 -0.663 1.441 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.322 -0.886 1.008 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.609 -1.516 1.837 0.00 0.00 O+0 HETATM 6 N UNK 0 -5.823 -0.447 -0.199 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.483 -0.569 -0.738 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.232 0.451 -1.750 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.293 1.137 -2.119 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.065 0.843 -2.414 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.199 1.837 -3.457 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.726 0.395 -2.048 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.891 1.553 -1.684 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.945 2.508 -2.568 0.00 0.00 O+0 HETATM 15 N UNK 0 -0.077 1.740 -0.532 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.047 0.723 0.464 0.00 0.00 C+0 HETATM 17 C UNK 0 0.686 2.970 -0.485 0.00 0.00 C+0 HETATM 18 C UNK 0 2.132 2.816 -0.379 0.00 0.00 C+0 HETATM 19 O UNK 0 2.841 3.676 -1.057 0.00 0.00 O+0 HETATM 20 N UNK 0 2.880 1.895 0.335 0.00 0.00 N+0 HETATM 21 C UNK 0 4.351 1.906 0.280 0.00 0.00 C+0 HETATM 22 C UNK 0 4.875 0.541 0.339 0.00 0.00 C+0 HETATM 23 O UNK 0 4.051 -0.388 0.588 0.00 0.00 O+0 HETATM 24 N UNK 0 6.227 0.173 0.140 0.00 0.00 N+0 HETATM 25 C UNK 0 6.729 -1.190 0.213 0.00 0.00 C+0 HETATM 26 C UNK 0 6.092 -2.123 -0.752 0.00 0.00 C+0 HETATM 27 C UNK 0 6.630 -3.513 -0.610 0.00 0.00 C+0 HETATM 28 C UNK 0 8.078 -3.714 -0.884 0.00 0.00 C+0 HETATM 29 N UNK 0 8.974 -2.985 -0.049 0.00 0.00 N+0 HETATM 30 C UNK 0 9.595 -3.389 0.976 0.00 0.00 C+0 HETATM 31 N UNK 0 10.447 -2.504 1.681 0.00 0.00 N+0 HETATM 32 N UNK 0 9.486 -4.720 1.471 0.00 0.00 N+0 HETATM 33 C UNK 0 4.867 2.790 1.420 0.00 0.00 C+0 HETATM 34 C UNK 0 4.457 2.302 2.771 0.00 0.00 C+0 HETATM 35 C UNK 0 6.313 3.154 1.283 0.00 0.00 C+0 HETATM 36 C UNK 0 0.169 3.971 0.530 0.00 0.00 C+0 HETATM 37 C UNK 0 1.114 5.183 0.376 0.00 0.00 C+0 HETATM 38 C UNK 0 0.361 3.539 1.964 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.059 -0.479 -3.056 0.00 0.00 C+0 HETATM 40 C UNK 0 0.330 -0.843 -2.526 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.908 0.022 -4.448 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.371 -1.926 -1.460 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.360 -2.069 -2.565 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.406 -3.082 -0.489 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.641 0.271 2.697 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.029 0.606 3.134 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.028 -0.570 3.825 0.00 0.00 C+0 HETATM 48 H UNK 0 -7.671 -2.946 0.256 0.00 0.00 H+0 HETATM 49 H UNK 0 -9.402 -2.557 0.284 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.830 -3.843 1.379 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.381 -1.636 2.247 0.00 0.00 H+0 HETATM 52 H UNK 0 -8.347 -0.115 0.730 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.511 0.048 -0.853 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.772 -0.629 0.076 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.413 1.937 -4.171 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.455 2.790 -2.925 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.146 1.624 -4.052 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.850 -0.269 -1.138 0.00 0.00 H+0 HETATM 59 H UNK 0 0.213 1.020 1.483 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.108 0.335 0.543 0.00 0.00 H+0 HETATM 61 H UNK 0 0.605 -0.147 0.234 0.00 0.00 H+0 HETATM 62 H UNK 0 0.455 3.506 -1.476 0.00 0.00 H+0 HETATM 63 H UNK 0 2.460 1.172 0.930 0.00 0.00 H+0 HETATM 64 H UNK 0 4.662 2.413 -0.636 0.00 0.00 H+0 HETATM 65 H UNK 0 6.923 0.934 -0.081 0.00 0.00 H+0 HETATM 66 H UNK 0 7.815 -1.147 0.050 0.00 0.00 H+0 HETATM 67 H UNK 0 6.612 -1.636 1.235 0.00 0.00 H+0 HETATM 68 H UNK 0 6.192 -1.807 -1.814 0.00 0.00 H+0 HETATM 69 H UNK 0 4.998 -2.196 -0.474 0.00 0.00 H+0 HETATM 70 H UNK 0 6.442 -3.921 0.421 0.00 0.00 H+0 HETATM 71 H UNK 0 6.084 -4.227 -1.295 0.00 0.00 H+0 HETATM 72 H UNK 0 8.289 -3.454 -1.959 0.00 0.00 H+0 HETATM 73 H UNK 0 8.348 -4.813 -0.749 0.00 0.00 H+0 HETATM 74 H UNK 0 10.138 -2.039 2.585 0.00 0.00 H+0 HETATM 75 H UNK 0 11.413 -2.241 1.398 0.00 0.00 H+0 HETATM 76 H UNK 0 9.379 -4.944 2.461 0.00 0.00 H+0 HETATM 77 H UNK 0 9.515 -5.529 0.807 0.00 0.00 H+0 HETATM 78 H UNK 0 4.303 3.763 1.269 0.00 0.00 H+0 HETATM 79 H UNK 0 3.530 1.704 2.643 0.00 0.00 H+0 HETATM 80 H UNK 0 4.177 3.151 3.426 0.00 0.00 H+0 HETATM 81 H UNK 0 5.248 1.733 3.312 0.00 0.00 H+0 HETATM 82 H UNK 0 6.546 3.246 0.203 0.00 0.00 H+0 HETATM 83 H UNK 0 6.534 4.157 1.729 0.00 0.00 H+0 HETATM 84 H UNK 0 6.956 2.411 1.785 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.828 4.328 0.308 0.00 0.00 H+0 HETATM 86 H UNK 0 1.254 5.440 -0.680 0.00 0.00 H+0 HETATM 87 H UNK 0 0.766 6.034 1.009 0.00 0.00 H+0 HETATM 88 H UNK 0 2.087 4.854 0.792 0.00 0.00 H+0 HETATM 89 H UNK 0 1.312 2.992 2.079 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.496 3.003 2.386 0.00 0.00 H+0 HETATM 91 H UNK 0 0.484 4.436 2.634 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.607 -1.452 -3.136 0.00 0.00 H+0 HETATM 93 H UNK 0 0.872 -1.478 -3.284 0.00 0.00 H+0 HETATM 94 H UNK 0 0.943 0.020 -2.286 0.00 0.00 H+0 HETATM 95 H UNK 0 0.205 -1.502 -1.643 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.827 -0.087 -5.051 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.208 -0.752 -4.949 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.358 0.959 -4.584 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.358 -1.970 -1.927 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.243 -1.425 -2.414 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.659 -3.129 -2.624 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.918 -1.808 -3.547 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.398 -3.381 -0.152 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.866 -3.953 -0.965 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.757 -2.802 0.363 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.002 1.108 2.478 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.565 -0.246 3.569 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.610 1.088 2.292 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.942 1.411 3.929 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.302 -1.636 3.700 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.473 -0.227 4.776 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.945 -0.393 3.920 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 51 CONECT 3 2 4 45 52 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 53 CONECT 7 6 8 42 54 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 55 56 57 CONECT 12 10 13 39 58 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 59 60 61 CONECT 17 15 18 36 62 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 63 CONECT 21 20 22 33 64 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 65 CONECT 25 24 26 66 67 CONECT 26 25 27 68 69 CONECT 27 26 28 70 71 CONECT 28 27 29 72 73 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 74 75 CONECT 32 30 76 77 CONECT 33 21 34 35 78 CONECT 34 33 79 80 81 CONECT 35 33 82 83 84 CONECT 36 17 37 38 85 CONECT 37 36 86 87 88 CONECT 38 36 89 90 91 CONECT 39 12 40 41 92 CONECT 40 39 93 94 95 CONECT 41 39 96 97 98 CONECT 42 7 43 44 99 CONECT 43 42 100 101 102 CONECT 44 42 103 104 105 CONECT 45 3 46 47 106 CONECT 46 45 107 108 109 CONECT 47 45 110 111 112 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 3 CONECT 53 6 CONECT 54 7 CONECT 55 11 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 20 CONECT 64 21 CONECT 65 24 CONECT 66 25 CONECT 67 25 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 31 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 34 CONECT 82 35 CONECT 83 35 CONECT 84 35 CONECT 85 36 CONECT 86 37 CONECT 87 37 CONECT 88 37 CONECT 89 38 CONECT 90 38 CONECT 91 38 CONECT 92 39 CONECT 93 40 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 43 CONECT 101 43 CONECT 102 43 CONECT 103 44 CONECT 104 44 CONECT 105 44 CONECT 106 45 CONECT 107 46 CONECT 108 46 CONECT 109 46 CONECT 110 47 CONECT 111 47 CONECT 112 47 MASTER 0 0 0 0 0 0 0 0 112 0 222 0 END SMILES for NP0013945 (Mevalagmapeptide)[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H] INCHI for NP0013945 (Mevalagmapeptide)InChI=1S/C33H65N9O5/c1-18(2)23(36-11)29(44)40-25(20(5)6)31(46)42(13)27(22(9)10)32(47)41(12)26(21(7)8)30(45)39-24(19(3)4)28(43)37-16-14-15-17-38-33(34)35/h18-27,36H,14-17H2,1-13H3,(H,37,43)(H,39,45)(H,40,44)(H4,34,35,38)/t23-,24-,25-,26-,27-/m0/s1 3D Structure for NP0013945 (Mevalagmapeptide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H65N9O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 667.9410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 667.51087 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methyl-2-(methylamino)butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCN=C(N)N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H65N9O5/c1-18(2)23(36-11)29(44)40-25(20(5)6)31(46)42(13)27(22(9)10)32(47)41(12)26(21(7)8)30(45)39-24(19(3)4)28(43)37-16-14-15-17-38-33(34)35/h18-27,36H,14-17H2,1-13H3,(H,37,43)(H,39,45)(H,40,44)(H4,34,35,38)/t23-,24-,25-,26-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PFGLCBILHVLCQP-IRGGMKSGSA-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 | NPA008796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73332828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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