Showing NP-Card for Surugamide A (NP0011813)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:23:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:22:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/2873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Surugamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Surugamide A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Surugamide A is found in Streptomyces sp. Surugamide A was first documented in 2019 (PMID: 31061373). Based on a literature review a small amount of articles have been published on Surugamide A (PMID: 33347500) (PMID: 31561472) (PMID: 30925045). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011813 (Surugamide A)
Mrv1652307012121563D
146147 0 0 0 0 999 V2000
1.4876 -6.0668 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -6.3317 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5419 -5.5558 0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5760 -5.8830 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -4.0972 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9677 -3.4160 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 -2.7068 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.8340 2.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -1.8105 0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3736 -2.2217 0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5509 -3.6616 0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9979 -4.0336 0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4800 -3.9039 1.9897 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7235 -4.7607 2.8852 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6744 -0.4236 0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 0.7147 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.4041 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 1.2609 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2266 0.9605 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8353 1.4626 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 1.2646 -2.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3410 0.4187 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 2.6037 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 3.8592 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 4.5650 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 4.6474 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6069 5.8475 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7290 6.7809 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 5.3114 1.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5497 6.3968 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 3.9825 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 3.4670 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.2080 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 4.1718 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4129 5.6779 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 3.9311 -0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 3.7196 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 4.5173 -2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 2.6886 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4727 2.9167 -1.5224 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0500 4.2609 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 2.5586 -2.9691 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7309 2.7834 -3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 2.5238 0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 1.3971 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5335 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.0462 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0676 -0.0627 1.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3319 0.2284 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0062 1.5926 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 -0.7835 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -0.4157 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -1.2936 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -0.9757 -1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.6121 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4551 -3.5088 0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3320 -3.8761 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -5.0262 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 -5.3923 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 -4.6090 -3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 -3.4744 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -3.1176 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -3.2936 -1.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -3.4247 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.8862 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -5.7704 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -5.3810 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -7.0358 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -6.2090 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 -7.4117 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -5.9869 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -6.7639 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -6.2672 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 -5.1197 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -4.1182 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -3.4586 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 -2.0381 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -1.5513 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -2.2228 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -3.8232 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -4.2837 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2564 -5.0090 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -3.2799 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 -2.8840 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -4.2751 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -5.7242 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 -4.6794 3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -0.2685 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 0.5692 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -0.1742 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 1.4394 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 0.9189 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 2.5377 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 1.0511 -3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 2.3152 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -0.6071 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 0.9412 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 0.4386 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 2.5996 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.1000 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 6.4028 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 7.5114 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 6.2967 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 7.4148 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 4.5086 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 4.8539 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6279 6.1209 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.4504 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 7.3618 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 3.8445 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 3.8500 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 6.0344 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 5.8380 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 6.1012 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 3.9330 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 1.6679 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 2.1783 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 4.2353 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 4.7051 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 4.9531 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 3.1505 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.4501 -3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5759 2.4975 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 2.2296 -4.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 3.8587 -3.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 3.4109 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -0.6914 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6743 0.6860 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5176 -1.0514 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 0.0970 3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.6194 4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 2.3352 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 2.0265 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -0.5845 4.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -1.8111 3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 -0.6926 5.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -0.0311 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -2.3713 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -3.0611 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 -4.4559 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -5.6607 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -6.2832 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 -4.9073 -3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -2.8624 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 -2.2260 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -3.7455 -1.9173 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 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 1 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
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27 28 1 0 0 0 0
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26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
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36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 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
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
55 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 5 1 0 0 0 0
62 57 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
2 69 1 0 0 0 0
2 70 1 0 0 0 0
3 71 1 1 0 0 0
4 72 1 0 0 0 0
4 73 1 0 0 0 0
4 74 1 0 0 0 0
5 75 1 6 0 0 0
6 76 1 0 0 0 0
9 77 1 6 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
18 89 1 6 0 0 0
19 90 1 1 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
21 94 1 0 0 0 0
21 95 1 0 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
23 99 1 0 0 0 0
26100 1 6 0 0 0
27101 1 6 0 0 0
28102 1 0 0 0 0
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28104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
31110 1 0 0 0 0
34111 1 1 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 0 0 0 0
39116 1 6 0 0 0
40117 1 1 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
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42121 1 0 0 0 0
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63146 1 0 0 0 0
M END
3D MOL for NP0011813 (Surugamide A)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
1.4876 -6.0668 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -6.3317 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -5.5558 0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5760 -5.8830 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -4.0972 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9677 -3.4160 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 -2.7068 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.8340 2.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -1.8105 0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3736 -2.2217 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 -3.6616 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9979 -4.0336 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 -3.9039 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 -4.7607 2.8852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -0.4236 0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 0.7147 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.4041 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 1.2609 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2266 0.9605 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8353 1.4626 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 1.2646 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 0.4187 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 2.6037 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 3.8592 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 4.5650 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 4.6474 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6069 5.8475 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7290 6.7809 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 5.3114 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 6.3968 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 3.9825 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 3.4670 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.2080 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 4.1718 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4129 5.6779 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 3.9311 -0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 3.7196 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1278 2.6886 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2996 1.5335 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.0462 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0676 -0.0627 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 0.2284 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0062 1.5926 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 -0.7835 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -0.4157 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -1.2936 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -0.9757 -1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.6121 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4551 -3.5088 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 -3.8761 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -5.0262 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 -5.3923 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 -4.6090 -3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 -3.4744 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -3.1176 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -3.2936 -1.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -3.4247 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.8862 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -5.7704 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -5.3810 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -7.0358 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2617 5.1000 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 6.4028 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 7.5114 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1244 7.4148 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 4.5086 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 4.8539 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6279 6.1209 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.4504 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 7.3618 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 15 1 0
15 16 1 0
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34111 1 1
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63146 1 0
M END
3D SDF for NP0011813 (Surugamide A)
Mrv1652307012121563D
146147 0 0 0 0 999 V2000
1.4876 -6.0668 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -6.3317 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5419 -5.5558 0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8354 -4.0972 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9677 -3.4160 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 -2.7068 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.8340 2.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -1.8105 0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3736 -2.2217 0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5509 -3.6616 0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9979 -4.0336 0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4800 -3.9039 1.9897 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7235 -4.7607 2.8852 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6744 -0.4236 0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 0.7147 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.4041 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 1.2609 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2266 0.9605 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.0681 1.2646 -2.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3410 0.4187 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9543 3.8592 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 4.5650 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6069 5.8475 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7290 6.7809 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 5.3114 1.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5497 6.3968 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 3.9825 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 3.4670 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.2080 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5361 -2.8862 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6992 -0.2685 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1266 -0.1742 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 1.4394 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5065 1.0511 -3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1542 0.9412 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 0.4386 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 2.5996 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.1000 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 6.4028 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 7.5114 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 6.2967 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 7.4148 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 4.5086 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 4.8539 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6279 6.1209 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.4504 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 7.3618 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 3.8445 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 99 1 0 0 0 0
26100 1 6 0 0 0
27101 1 6 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
31110 1 0 0 0 0
34111 1 1 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 0 0 0 0
39116 1 6 0 0 0
40117 1 1 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
41120 1 0 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
44126 1 0 0 0 0
47127 1 1 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 6 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
52137 1 0 0 0 0
55138 1 1 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
58141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011813
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(23-19-20-24-49)42(59)55-38(29(8)13-2)47(64)53-36(26-33-21-17-16-18-22-33)43(60)52-35(25-27(5)6)44(61)56-37/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37-,38-,39+,40-/m0/s1
> <INCHI_KEY>
NPYICXUUGUJPMM-QIUOYRCFSA-N
> <FORMULA>
C48H81N9O8
> <MOLECULAR_WEIGHT>
912.231
> <EXACT_MASS>
911.620810604
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
101.78752009782126
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6,9,15,24-tetrakis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.8146394023333348
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.03488173726905
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.640332066710956
> <JCHEM_PKA_STRONGEST_BASIC>
10.186634630804184
> <JCHEM_POLAR_SURFACE_AREA>
258.82
> <JCHEM_REFRACTIVITY>
248.37040000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6,9,15,24-tetrakis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011813 (Surugamide A)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
1.4876 -6.0668 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -6.3317 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -5.5558 0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5760 -5.8830 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -4.0972 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9677 -3.4160 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 -2.7068 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.8340 2.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -1.8105 0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3736 -2.2217 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 -3.6616 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9979 -4.0336 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 -3.9039 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 -4.7607 2.8852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -0.4236 0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 0.7147 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 1.4041 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 1.2609 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2266 0.9605 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8353 1.4626 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 1.2646 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 0.4187 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 2.6037 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 3.8592 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 4.5650 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 4.6474 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6069 5.8475 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7290 6.7809 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 5.3114 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 6.3968 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 3.9825 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 3.4670 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.2080 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 4.1718 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4129 5.6779 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 3.9311 -0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 3.7196 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 4.5173 -2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 2.6886 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.7309 2.7834 -3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 2.5238 0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 1.3971 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5335 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.0462 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0676 -0.0627 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 0.2284 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0062 1.5926 3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 -0.7835 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -0.4157 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2646 -0.9757 -1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.6121 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.4201 -3.1176 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -3.2936 -1.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -3.4247 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.8862 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -5.7704 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -5.3810 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -7.0358 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -6.2090 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 -7.4117 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -5.9869 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -6.7639 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9805 -5.1197 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -4.1182 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -3.4586 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 -2.0381 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -1.5513 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -2.2228 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -3.8232 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -4.2837 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2564 -5.0090 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -3.2799 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 -2.8840 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -4.2751 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -5.7242 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 -4.6794 3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -0.2685 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 0.5692 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 -0.1742 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 1.4394 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 0.9189 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 2.5377 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 1.0511 -3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 2.3152 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -0.6071 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 0.9412 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 0.4386 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 2.5996 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.1000 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 6.4028 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3794 7.5114 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 6.2967 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 7.4148 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 4.5086 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 4.8539 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6279 6.1209 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 6.4504 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 7.3618 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 3.8445 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 3.8500 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 6.0344 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 5.8380 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 6.1012 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 3.9330 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 1.6679 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 2.1783 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 4.2353 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6138 3.4109 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -0.6914 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6743 0.6860 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5176 -1.0514 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 0.0970 3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.6194 4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 2.3352 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6608 -0.5845 4.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6520 -2.2260 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -3.7455 -1.9173 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
9 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
18 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
26 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
39 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
47 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
55 63 1 0
63 64 1 0
64 65 2 0
64 5 1 0
62 57 1 0
1 66 1 0
1 67 1 0
1 68 1 0
2 69 1 0
2 70 1 0
3 71 1 1
4 72 1 0
4 73 1 0
4 74 1 0
5 75 1 6
6 76 1 0
9 77 1 6
10 78 1 0
10 79 1 0
11 80 1 0
11 81 1 0
12 82 1 0
12 83 1 0
13 84 1 0
13 85 1 0
14 86 1 0
14 87 1 0
15 88 1 0
18 89 1 6
19 90 1 1
20 91 1 0
20 92 1 0
20 93 1 0
21 94 1 0
21 95 1 0
22 96 1 0
22 97 1 0
22 98 1 0
23 99 1 0
26100 1 6
27101 1 6
28102 1 0
28103 1 0
28104 1 0
29105 1 0
29106 1 0
30107 1 0
30108 1 0
30109 1 0
31110 1 0
34111 1 1
35112 1 0
35113 1 0
35114 1 0
36115 1 0
39116 1 6
40117 1 1
41118 1 0
41119 1 0
41120 1 0
42121 1 0
42122 1 0
43123 1 0
43124 1 0
43125 1 0
44126 1 0
47127 1 1
48128 1 0
48129 1 0
49130 1 6
50131 1 0
50132 1 0
50133 1 0
51134 1 0
51135 1 0
51136 1 0
52137 1 0
55138 1 1
56139 1 0
56140 1 0
58141 1 0
59142 1 0
60143 1 0
61144 1 0
62145 1 0
63146 1 0
M END
PDB for NP0011813 (Surugamide A)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 1.488 -6.067 -2.234 0.00 0.00 C+0 HETATM 2 C UNK 0 0.391 -6.332 -1.252 0.00 0.00 C+0 HETATM 3 C UNK 0 0.542 -5.556 0.043 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.576 -5.883 0.951 0.00 0.00 C+0 HETATM 5 C UNK 0 0.835 -4.097 -0.181 0.00 0.00 C+0 HETATM 6 N UNK 0 0.968 -3.416 1.075 0.00 0.00 N+0 HETATM 7 C UNK 0 2.106 -2.707 1.534 0.00 0.00 C+0 HETATM 8 O UNK 0 2.441 -2.834 2.738 0.00 0.00 O+0 HETATM 9 C UNK 0 2.939 -1.811 0.672 0.00 0.00 C+0 HETATM 10 C UNK 0 4.374 -2.222 0.832 0.00 0.00 C+0 HETATM 11 C UNK 0 4.551 -3.662 0.402 0.00 0.00 C+0 HETATM 12 C UNK 0 5.998 -4.034 0.569 0.00 0.00 C+0 HETATM 13 C UNK 0 6.480 -3.904 1.990 0.00 0.00 C+0 HETATM 14 N UNK 0 5.723 -4.761 2.885 0.00 0.00 N+0 HETATM 15 N UNK 0 2.674 -0.424 0.953 0.00 0.00 N+0 HETATM 16 C UNK 0 3.440 0.715 0.777 0.00 0.00 C+0 HETATM 17 O UNK 0 3.703 1.404 1.835 0.00 0.00 O+0 HETATM 18 C UNK 0 4.014 1.261 -0.495 0.00 0.00 C+0 HETATM 19 C UNK 0 3.227 0.961 -1.718 0.00 0.00 C+0 HETATM 20 C UNK 0 1.835 1.463 -1.785 0.00 0.00 C+0 HETATM 21 C UNK 0 4.068 1.265 -2.936 0.00 0.00 C+0 HETATM 22 C UNK 0 5.341 0.419 -2.945 0.00 0.00 C+0 HETATM 23 N UNK 0 4.478 2.604 -0.318 0.00 0.00 N+0 HETATM 24 C UNK 0 3.954 3.859 -0.505 0.00 0.00 C+0 HETATM 25 O UNK 0 4.484 4.565 -1.461 0.00 0.00 O+0 HETATM 26 C UNK 0 2.882 4.647 0.151 0.00 0.00 C+0 HETATM 27 C UNK 0 3.607 5.848 0.796 0.00 0.00 C+0 HETATM 28 C UNK 0 2.729 6.781 1.522 0.00 0.00 C+0 HETATM 29 C UNK 0 4.754 5.311 1.585 0.00 0.00 C+0 HETATM 30 C UNK 0 5.550 6.397 2.274 0.00 0.00 C+0 HETATM 31 N UNK 0 2.076 3.982 1.105 0.00 0.00 N+0 HETATM 32 C UNK 0 0.772 3.467 1.002 0.00 0.00 C+0 HETATM 33 O UNK 0 0.571 2.208 1.220 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.481 4.172 0.665 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.413 5.678 0.903 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.856 3.931 -0.722 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.143 3.720 -1.237 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.501 4.517 -2.170 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.128 2.689 -0.828 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.473 2.917 -1.522 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.050 4.261 -1.221 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.384 2.559 -2.969 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.731 2.783 -3.672 0.00 0.00 C+0 HETATM 44 N UNK 0 -3.289 2.524 0.582 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.091 1.397 1.383 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.300 1.534 2.392 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.670 0.046 1.236 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.068 -0.063 1.732 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.332 0.228 3.156 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.006 1.593 3.646 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.714 -0.784 4.103 0.00 0.00 C+0 HETATM 52 N UNK 0 -3.666 -0.416 -0.156 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.765 -1.294 -0.740 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.265 -0.976 -1.861 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.309 -2.612 -0.169 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.455 -3.509 0.181 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.332 -3.876 -0.956 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.100 -5.026 -1.722 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.894 -5.392 -2.781 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.973 -4.609 -3.121 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.223 -3.474 -2.384 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.420 -3.118 -1.326 0.00 0.00 C+0 HETATM 63 N UNK 0 -1.454 -3.294 -1.116 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.072 -3.425 -1.146 0.00 0.00 C+0 HETATM 65 O UNK 0 0.536 -2.886 -2.162 0.00 0.00 O+0 HETATM 66 H UNK 0 2.395 -5.770 -1.690 0.00 0.00 H+0 HETATM 67 H UNK 0 1.207 -5.381 -3.059 0.00 0.00 H+0 HETATM 68 H UNK 0 1.731 -7.036 -2.768 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.623 -6.209 -1.687 0.00 0.00 H+0 HETATM 70 H UNK 0 0.456 -7.412 -0.960 0.00 0.00 H+0 HETATM 71 H UNK 0 1.472 -5.987 0.525 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.338 -6.764 1.621 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.443 -6.267 0.334 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.981 -5.120 1.592 0.00 0.00 H+0 HETATM 75 H UNK 0 1.888 -4.118 -0.624 0.00 0.00 H+0 HETATM 76 H UNK 0 0.111 -3.459 1.712 0.00 0.00 H+0 HETATM 77 H UNK 0 2.626 -2.038 -0.365 0.00 0.00 H+0 HETATM 78 H UNK 0 5.114 -1.551 0.406 0.00 0.00 H+0 HETATM 79 H UNK 0 4.576 -2.223 1.946 0.00 0.00 H+0 HETATM 80 H UNK 0 4.262 -3.823 -0.652 0.00 0.00 H+0 HETATM 81 H UNK 0 3.962 -4.284 1.107 0.00 0.00 H+0 HETATM 82 H UNK 0 6.256 -5.009 0.144 0.00 0.00 H+0 HETATM 83 H UNK 0 6.585 -3.280 -0.033 0.00 0.00 H+0 HETATM 84 H UNK 0 6.443 -2.884 2.383 0.00 0.00 H+0 HETATM 85 H UNK 0 7.545 -4.275 2.068 0.00 0.00 H+0 HETATM 86 H UNK 0 5.710 -5.724 2.523 0.00 0.00 H+0 HETATM 87 H UNK 0 6.077 -4.679 3.848 0.00 0.00 H+0 HETATM 88 H UNK 0 1.699 -0.269 1.380 0.00 0.00 H+0 HETATM 89 H UNK 0 4.916 0.569 -0.655 0.00 0.00 H+0 HETATM 90 H UNK 0 3.127 -0.174 -1.736 0.00 0.00 H+0 HETATM 91 H UNK 0 1.480 1.439 -2.849 0.00 0.00 H+0 HETATM 92 H UNK 0 1.165 0.919 -1.125 0.00 0.00 H+0 HETATM 93 H UNK 0 1.853 2.538 -1.519 0.00 0.00 H+0 HETATM 94 H UNK 0 3.506 1.051 -3.880 0.00 0.00 H+0 HETATM 95 H UNK 0 4.402 2.315 -2.984 0.00 0.00 H+0 HETATM 96 H UNK 0 5.173 -0.607 -2.617 0.00 0.00 H+0 HETATM 97 H UNK 0 6.154 0.941 -2.361 0.00 0.00 H+0 HETATM 98 H UNK 0 5.697 0.439 -4.006 0.00 0.00 H+0 HETATM 99 H UNK 0 5.508 2.600 0.054 0.00 0.00 H+0 HETATM 100 H UNK 0 2.262 5.100 -0.682 0.00 0.00 H+0 HETATM 101 H UNK 0 4.049 6.403 -0.081 0.00 0.00 H+0 HETATM 102 H UNK 0 3.379 7.511 2.095 0.00 0.00 H+0 HETATM 103 H UNK 0 2.093 6.297 2.301 0.00 0.00 H+0 HETATM 104 H UNK 0 2.124 7.415 0.863 0.00 0.00 H+0 HETATM 105 H UNK 0 4.470 4.509 2.283 0.00 0.00 H+0 HETATM 106 H UNK 0 5.471 4.854 0.841 0.00 0.00 H+0 HETATM 107 H UNK 0 6.628 6.121 2.399 0.00 0.00 H+0 HETATM 108 H UNK 0 5.154 6.450 3.328 0.00 0.00 H+0 HETATM 109 H UNK 0 5.496 7.362 1.772 0.00 0.00 H+0 HETATM 110 H UNK 0 2.531 3.845 2.066 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.289 3.850 1.367 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.463 6.034 0.672 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.204 5.838 1.957 0.00 0.00 H+0 HETATM 114 H UNK 0 0.268 6.101 0.171 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.039 3.933 -1.377 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.826 1.668 -1.234 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.191 2.178 -1.075 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.112 4.235 -0.912 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.491 4.705 -0.348 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.991 4.953 -2.083 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.664 3.151 -3.559 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.208 1.450 -3.114 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.576 2.498 -3.042 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.674 2.230 -4.635 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.759 3.859 -3.941 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.614 3.411 1.087 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.993 -0.691 1.770 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.674 0.686 1.133 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.518 -1.051 1.415 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.449 0.097 3.306 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.149 1.619 4.367 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.869 2.335 2.845 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.857 2.026 4.268 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.661 -0.585 4.309 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.855 -1.811 3.753 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.267 -0.693 5.064 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.438 -0.031 -0.745 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.794 -2.371 0.784 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.050 -3.061 1.016 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.049 -4.456 0.602 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.283 -5.661 -1.484 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.711 -6.283 -3.371 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.596 -4.907 -3.960 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.077 -2.862 -2.661 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.652 -2.226 -0.770 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.995 -3.745 -1.917 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 1 3 69 70 CONECT 3 2 4 5 71 CONECT 4 3 72 73 74 CONECT 5 3 6 64 75 CONECT 6 5 7 76 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 77 CONECT 10 9 11 78 79 CONECT 11 10 12 80 81 CONECT 12 11 13 82 83 CONECT 13 12 14 84 85 CONECT 14 13 86 87 CONECT 15 9 16 88 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 89 CONECT 19 18 20 21 90 CONECT 20 19 91 92 93 CONECT 21 19 22 94 95 CONECT 22 21 96 97 98 CONECT 23 18 24 99 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 100 CONECT 27 26 28 29 101 CONECT 28 27 102 103 104 CONECT 29 27 30 105 106 CONECT 30 29 107 108 109 CONECT 31 26 32 110 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 111 CONECT 35 34 112 113 114 CONECT 36 34 37 115 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 44 116 CONECT 40 39 41 42 117 CONECT 41 40 118 119 120 CONECT 42 40 43 121 122 CONECT 43 42 123 124 125 CONECT 44 39 45 126 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 127 CONECT 48 47 49 128 129 CONECT 49 48 50 51 130 CONECT 50 49 131 132 133 CONECT 51 49 134 135 136 CONECT 52 47 53 137 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 63 138 CONECT 56 55 57 139 140 CONECT 57 56 58 62 CONECT 58 57 59 141 CONECT 59 58 60 142 CONECT 60 59 61 143 CONECT 61 60 62 144 CONECT 62 61 57 145 CONECT 63 55 64 146 CONECT 64 63 65 5 CONECT 65 64 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 2 CONECT 70 2 CONECT 71 3 CONECT 72 4 CONECT 73 4 CONECT 74 4 CONECT 75 5 CONECT 76 6 CONECT 77 9 CONECT 78 10 CONECT 79 10 CONECT 80 11 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 14 CONECT 88 15 CONECT 89 18 CONECT 90 19 CONECT 91 20 CONECT 92 20 CONECT 93 20 CONECT 94 21 CONECT 95 21 CONECT 96 22 CONECT 97 22 CONECT 98 22 CONECT 99 23 CONECT 100 26 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 30 CONECT 110 31 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 39 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 43 CONECT 126 44 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 MASTER 0 0 0 0 0 0 0 0 146 0 294 0 END SMILES for NP0011813 (Surugamide A)[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0011813 (Surugamide A)InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(23-19-20-24-49)42(59)55-38(29(8)13-2)47(64)53-36(26-33-21-17-16-18-22-33)43(60)52-35(25-27(5)6)44(61)56-37/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37-,38-,39+,40-/m0/s1 3D Structure for NP0011813 (Surugamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H81N9O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 912.2310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 911.62081 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6,9,15,24-tetrakis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6,9,15,24-tetrakis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(23-19-20-24-49)42(59)55-38(29(8)13-2)47(64)53-36(26-33-21-17-16-18-22-33)43(60)52-35(25-27(5)6)44(61)56-37/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37-,38-,39+,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NPYICXUUGUJPMM-QIUOYRCFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA005450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 73930360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720539 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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