Showing NP-Card for Lyngbyastatin 10 (NP0008980)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:27:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyastatin 10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R)-N-[(2R,5R,8R,11R,12R,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-methylbutanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Lyngbyastatin 10 is found in Lyngbya semiplena. Based on a literature review very few articles have been published on (2R)-N-[(2R,5R,8R,11R,12R,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-methylbutanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008980 (Lyngbyastatin 10)
Mrv1652307012120303D
137140 0 0 0 0 999 V2000
2.9020 3.6877 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 3.1919 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.3699 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.9940 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.6700 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 0.4548 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.4719 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1676 -0.8460 -0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 -0.6033 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.0369 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -0.9578 -1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 -0.9081 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.0467 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.9303 -1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 -0.2395 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9045 -1.4387 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9985 0.8862 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 1.3212 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 0.7192 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6542 2.4861 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3381 2.6881 2.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2545 3.9089 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 0.0728 -2.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6750 -0.2735 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.1665 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.6158 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4557 -2.0338 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -1.1982 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -1.6871 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -1.1814 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -2.9083 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0412 -4.1573 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9449 -5.2839 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -4.4966 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -2.6903 1.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.1291 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -1.7260 3.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.9810 1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4607 -3.2636 1.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6423 -3.1951 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 -3.5358 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -3.4978 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.1304 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8509 -3.1054 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9834 -2.7886 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7135 -2.2780 0.3172 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.8971 -2.8228 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -0.8602 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -0.9889 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.2944 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 0.8688 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 0.7611 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4230 0.5926 -1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6735 1.3612 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9143 0.8234 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 1.5424 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0172 2.8660 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7762 3.4013 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6065 2.6943 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 2.1047 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 2.7889 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 3.1904 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 3.1469 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9253 4.0165 1.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3794 4.1845 1.0828 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1052 2.8491 0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9811 2.2352 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 1.9469 1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 1.8975 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 1.4341 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 4.3974 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 2.8389 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 4.2473 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 3.4920 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 2.8039 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.0958 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -1.3507 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 -1.9606 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -1.6976 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 -0.4508 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 -2.3671 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8861 -1.4791 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0776 -1.2029 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1047 1.4006 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4094 2.3095 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 3.4392 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5878 2.8747 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9955 1.8032 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7063 3.9634 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 3.8449 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6149 4.7878 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 1.0553 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 0.6515 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 -0.7521 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 -1.0319 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 0.6245 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -0.8354 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 0.7966 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -2.5232 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -3.1182 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -1.9016 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.3760 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -3.1514 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -4.1105 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -5.0701 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -6.2554 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 -5.3545 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 -5.1407 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -5.0775 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -3.5905 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -2.9754 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 -1.8747 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -3.6210 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 -4.0513 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 -3.8296 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3678 -3.7726 -3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7222 -3.3559 -3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -2.5541 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 -2.0002 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 -0.6331 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 -0.3006 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.0356 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 -0.4726 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 0.9692 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9856 -0.2330 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0580 1.1227 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9221 3.4856 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7366 4.4611 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 3.1579 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 3.7061 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 5.0390 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 3.5760 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 4.6580 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 4.8305 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 3.0743 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 2.9222 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 1.0281 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
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
11 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
7 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
31 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
38 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 3 1 0 0 0 0
47 40 1 0 0 0 0
59 54 1 0 0 0 0
66 60 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
4 75 1 0 0 0 0
7 76 1 1 0 0 0
8 77 1 0 0 0 0
11 78 1 6 0 0 0
12 79 1 0 0 0 0
15 80 1 1 0 0 0
16 81 1 0 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
17 84 1 0 0 0 0
20 85 1 0 0 0 0
20 86 1 0 0 0 0
21 87 1 0 0 0 0
21 88 1 0 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
22 91 1 0 0 0 0
23 92 1 1 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
26 99 1 6 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
31103 1 6 0 0 0
32104 1 1 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
35111 1 0 0 0 0
38112 1 6 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 0 0 0 0
44117 1 0 0 0 0
47118 1 0 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
52122 1 6 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
55125 1 0 0 0 0
56126 1 0 0 0 0
57127 1 0 0 0 0
58128 1 0 0 0 0
59129 1 0 0 0 0
63130 1 6 0 0 0
64131 1 0 0 0 0
64132 1 0 0 0 0
65133 1 0 0 0 0
65134 1 0 0 0 0
66135 1 6 0 0 0
67136 1 0 0 0 0
68137 1 0 0 0 0
M END
3D MOL for NP0008980 (Lyngbyastatin 10)
RDKit 3D
137140 0 0 0 0 0 0 0 0999 V2000
2.9020 3.6877 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 3.1919 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.3699 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.9940 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.6700 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 0.4548 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.4719 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1676 -0.8460 -0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 -0.6033 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.0369 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -0.9578 -1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 -0.9081 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.0467 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.9303 -1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 -0.2395 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9045 -1.4387 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9985 0.8862 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 1.3212 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 0.7192 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6542 2.4861 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3381 2.6881 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2545 3.9089 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 0.0728 -2.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6750 -0.2735 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.1665 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.6158 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4557 -2.0338 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -1.1982 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -1.6871 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -1.1814 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -2.9083 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0412 -4.1573 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9449 -5.2839 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -4.4966 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -2.6903 1.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.1291 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -1.7260 3.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.9810 1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4607 -3.2636 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6423 -3.1951 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 -3.5358 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -3.4978 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.1304 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8509 -3.1054 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9834 -2.7886 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7135 -2.2780 0.3172 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.8971 -2.8228 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -0.8602 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -0.9889 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.2944 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 0.8688 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 0.7611 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4230 0.5926 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6735 1.3612 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9143 0.8234 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 1.5424 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0172 2.8660 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7762 3.4013 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6065 2.6943 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 2.1047 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 2.7889 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 3.1904 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 3.1469 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9253 4.0165 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 4.1845 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 2.8491 0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9811 2.2352 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 1.9469 1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 1.8975 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 1.4341 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 4.3974 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 2.8389 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 4.2473 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 3.4920 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5539 -0.0958 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -1.3507 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 -1.9606 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -1.6976 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 -0.4508 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 -2.3671 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8861 -1.4791 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0776 -1.2029 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1047 1.4006 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4094 2.3095 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 3.4392 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5878 2.8747 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9955 1.8032 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7063 3.9634 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 3.8449 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6149 4.7878 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 1.0553 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 0.6515 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 -0.7521 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 -1.0319 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 0.6245 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3954 0.7966 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -2.5232 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -3.1182 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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8 9 1 0
9 10 2 0
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20 21 1 0
21 22 1 0
11 23 1 0
23 24 1 0
23 25 1 0
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26 27 1 0
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20 85 1 0
20 86 1 0
21 87 1 0
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22 89 1 0
22 90 1 0
22 91 1 0
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25 96 1 0
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27100 1 0
27101 1 0
27102 1 0
31103 1 6
32104 1 1
33105 1 0
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34108 1 0
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59129 1 0
63130 1 6
64131 1 0
64132 1 0
65133 1 0
65134 1 0
66135 1 6
67136 1 0
68137 1 0
M END
3D SDF for NP0008980 (Lyngbyastatin 10)
Mrv1652307012120303D
137140 0 0 0 0 999 V2000
2.9020 3.6877 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 3.1919 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.3699 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.9940 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.6700 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 0.4548 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.4719 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1676 -0.8460 -0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 -0.6033 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.0369 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -0.9578 -1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 -0.9081 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.0467 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.9303 -1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 -0.2395 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9045 -1.4387 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9985 0.8862 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 1.3212 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 0.7192 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6542 2.4861 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3381 2.6881 2.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2545 3.9089 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 0.0728 -2.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6750 -0.2735 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.1665 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.6158 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4557 -2.0338 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -1.1982 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -1.6871 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -1.1814 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0412 -4.1573 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9449 -5.2839 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -4.4966 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9834 -2.7886 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7135 -2.2780 0.3172 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4702 -0.8602 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -0.9889 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.2944 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7912 0.7611 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.6735 1.3612 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6518 1.9469 1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 1.8975 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 1.4341 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 4.3974 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 2.8389 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 4.2473 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 3.4920 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 2.8039 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.0958 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0870 3.4392 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5878 2.8747 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9955 1.8032 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7063 3.9634 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 3.8449 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6149 4.7878 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 1.0553 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 0.6515 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 -0.7521 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 -1.0319 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 0.6245 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -0.8354 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 0.7966 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -2.5232 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -3.1182 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -1.9016 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
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27100 1 0 0 0 0
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39113 1 0 0 0 0
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53123 1 0 0 0 0
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55125 1 0 0 0 0
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58128 1 0 0 0 0
59129 1 0 0 0 0
63130 1 6 0 0 0
64131 1 0 0 0 0
64132 1 0 0 0 0
65133 1 0 0 0 0
65134 1 0 0 0 0
66135 1 6 0 0 0
67136 1 0 0 0 0
68137 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008980
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Br)C([H])([H])[C@@]1([H])N(C(=O)[C@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/b32-11-/t27-,28-,33-,34-,35-,38+,39-,40-,41-/m1/s1
> <INCHI_KEY>
QGIQHZHVLBXUBA-YSCVKCFFSA-N
> <FORMULA>
C49H67BrN8O12
> <MOLECULAR_WEIGHT>
1040.023
> <EXACT_MASS>
1038.406183
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
105.08469210827144
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(2R,5R,8R,11R,12R,15Z,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-butanamidopropanamido]-3-methylbutanamide
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
2.4624447286666653
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.482659222393602
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.122427888816727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763
> <JCHEM_POLAR_SURFACE_AREA>
281.97999999999996
> <JCHEM_REFRACTIVITY>
259.37260000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2R,5R,8R,11R,12R,15Z,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-butanamidopropanamido]-3-methylbutanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008980 (Lyngbyastatin 10)
RDKit 3D
137140 0 0 0 0 0 0 0 0999 V2000
2.9020 3.6877 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 3.1919 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.3699 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.9940 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.6700 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 0.4548 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.4719 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1676 -0.8460 -0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 -0.6033 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.0369 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 -0.9578 -1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8245 -0.9081 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.0467 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.9303 -1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1025 -0.2395 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9045 -1.4387 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9985 0.8862 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 1.3212 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 0.7192 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6542 2.4861 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3381 2.6881 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2545 3.9089 2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 0.0728 -2.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6750 -0.2735 -3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.1665 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -1.6158 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4557 -2.0338 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -1.1982 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -1.6871 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -1.1814 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -2.9083 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0412 -4.1573 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9449 -5.2839 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -4.4966 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -2.6903 1.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.1291 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -1.7260 3.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.9810 1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4607 -3.2636 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6423 -3.1951 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 -3.5358 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 -3.4978 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.1304 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8509 -3.1054 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9834 -2.7886 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7135 -2.2780 0.3172 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.8971 -2.8228 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -0.8602 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -0.9889 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.2944 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 0.8688 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 0.7611 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4230 0.5926 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6735 1.3612 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9143 0.8234 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 1.5424 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0172 2.8660 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7762 3.4013 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6065 2.6943 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 2.1047 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 2.7889 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 3.1904 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 3.1469 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9253 4.0165 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 4.1845 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 2.8491 0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9811 2.2352 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 1.9469 1.1041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 1.8975 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 1.4341 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 4.3974 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 2.8389 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 4.2473 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 3.4920 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 2.8039 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.0958 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -1.3507 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4747 -1.9606 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -1.6976 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 -0.4508 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 -2.3671 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8861 -1.4791 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0776 -1.2029 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1047 1.4006 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4094 2.3095 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 3.4392 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5878 2.8747 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9955 1.8032 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7063 3.9634 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 3.8449 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6149 4.7878 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 1.0553 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 0.6515 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 -0.7521 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 -1.0319 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 0.6245 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -0.8354 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 0.7966 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -2.5232 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -3.1182 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -1.9016 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.3760 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -3.1514 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -4.1105 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -5.0701 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -6.2554 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 -5.3545 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 -5.1407 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -5.0775 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -3.5905 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -2.9754 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 -1.8747 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -3.6210 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 -4.0513 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 -3.8296 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3678 -3.7726 -3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7222 -3.3559 -3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0725 -2.5541 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 -2.0002 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 -0.6331 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 -0.3006 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.0356 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7055 0.9692 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9856 -0.2330 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0580 1.1227 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9221 3.4856 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7366 4.4611 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 3.1579 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 3.7061 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 5.0390 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 3.5760 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 4.6580 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 4.8305 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 3.0743 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 2.9222 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 1.0281 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 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
11 23 1 0
23 24 1 0
23 25 1 0
7 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
31 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 2 0
38 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
52 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
63 68 1 0
68 69 1 0
69 70 2 0
69 3 1 0
47 40 1 0
59 54 1 0
66 60 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
4 75 1 0
7 76 1 1
8 77 1 0
11 78 1 6
12 79 1 0
15 80 1 1
16 81 1 0
16 82 1 0
16 83 1 0
17 84 1 0
20 85 1 0
20 86 1 0
21 87 1 0
21 88 1 0
22 89 1 0
22 90 1 0
22 91 1 0
23 92 1 1
24 93 1 0
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
25 98 1 0
26 99 1 6
27100 1 0
27101 1 0
27102 1 0
31103 1 6
32104 1 1
33105 1 0
33106 1 0
33107 1 0
34108 1 0
34109 1 0
34110 1 0
35111 1 0
38112 1 6
39113 1 0
39114 1 0
41115 1 0
42116 1 0
44117 1 0
47118 1 0
49119 1 0
49120 1 0
49121 1 0
52122 1 6
53123 1 0
53124 1 0
55125 1 0
56126 1 0
57127 1 0
58128 1 0
59129 1 0
63130 1 6
64131 1 0
64132 1 0
65133 1 0
65134 1 0
66135 1 6
67136 1 0
68137 1 0
M END
PDB for NP0008980 (Lyngbyastatin 10)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 2.902 3.688 1.477 0.00 0.00 C+0 HETATM 2 C UNK 0 1.617 3.192 2.019 0.00 0.00 C+0 HETATM 3 C UNK 0 0.877 2.370 1.253 0.00 0.00 C+0 HETATM 4 N UNK 0 1.335 1.994 -0.042 0.00 0.00 N+0 HETATM 5 C UNK 0 1.410 0.670 -0.555 0.00 0.00 C+0 HETATM 6 O UNK 0 0.851 0.455 -1.685 0.00 0.00 O+0 HETATM 7 C UNK 0 2.086 -0.472 0.114 0.00 0.00 C+0 HETATM 8 N UNK 0 3.168 -0.846 -0.795 0.00 0.00 N+0 HETATM 9 C UNK 0 4.514 -0.603 -0.556 0.00 0.00 C+0 HETATM 10 O UNK 0 4.803 -0.037 0.543 0.00 0.00 O+0 HETATM 11 C UNK 0 5.567 -0.958 -1.475 0.00 0.00 C+0 HETATM 12 N UNK 0 6.824 -0.908 -0.728 0.00 0.00 N+0 HETATM 13 C UNK 0 7.895 -0.047 -0.804 0.00 0.00 C+0 HETATM 14 O UNK 0 7.960 0.930 -1.569 0.00 0.00 O+0 HETATM 15 C UNK 0 9.102 -0.240 0.068 0.00 0.00 C+0 HETATM 16 C UNK 0 9.905 -1.439 -0.473 0.00 0.00 C+0 HETATM 17 N UNK 0 9.999 0.886 0.007 0.00 0.00 N+0 HETATM 18 C UNK 0 10.747 1.321 1.119 0.00 0.00 C+0 HETATM 19 O UNK 0 10.665 0.719 2.247 0.00 0.00 O+0 HETATM 20 C UNK 0 11.654 2.486 1.028 0.00 0.00 C+0 HETATM 21 C UNK 0 12.338 2.688 2.350 0.00 0.00 C+0 HETATM 22 C UNK 0 13.255 3.909 2.196 0.00 0.00 C+0 HETATM 23 C UNK 0 5.599 0.073 -2.611 0.00 0.00 C+0 HETATM 24 C UNK 0 6.675 -0.274 -3.621 0.00 0.00 C+0 HETATM 25 C UNK 0 4.255 0.167 -3.258 0.00 0.00 C+0 HETATM 26 C UNK 0 1.182 -1.616 0.432 0.00 0.00 C+0 HETATM 27 C UNK 0 1.456 -2.034 1.873 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.139 -1.198 0.338 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.212 -1.687 -0.336 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.724 -1.181 -1.390 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.890 -2.908 0.142 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.041 -4.157 0.074 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.945 -5.284 0.599 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.721 -4.497 -1.363 0.00 0.00 C+0 HETATM 35 N UNK 0 -2.280 -2.690 1.521 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.501 -2.129 1.929 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.624 -1.726 3.139 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.665 -1.981 1.021 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.461 -3.264 1.024 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.642 -3.195 0.127 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.447 -3.536 -1.194 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.525 -3.498 -2.044 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.784 -3.130 -1.611 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.851 -3.105 -2.503 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.983 -2.789 -0.290 0.00 0.00 C+0 HETATM 46 Br UNK 0 -10.713 -2.278 0.317 0.00 0.00 Br+0 HETATM 47 C UNK 0 -7.897 -2.823 0.585 0.00 0.00 C+0 HETATM 48 N UNK 0 -5.470 -0.860 1.466 0.00 0.00 N+0 HETATM 49 C UNK 0 -6.022 -0.989 2.837 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.739 0.294 0.701 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.822 0.869 0.954 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.791 0.761 -0.309 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.423 0.593 -1.668 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.673 1.361 -1.784 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.914 0.823 -1.529 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.080 1.542 -1.637 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.017 2.866 -2.017 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.776 3.401 -2.271 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.606 2.694 -2.168 0.00 0.00 C+0 HETATM 60 N UNK 0 -4.304 2.105 -0.065 0.00 0.00 N+0 HETATM 61 C UNK 0 -3.203 2.789 -0.583 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.856 3.190 -1.718 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.165 3.147 0.470 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.925 4.016 1.450 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.379 4.184 1.083 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.105 2.849 0.957 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.981 2.235 2.196 0.00 0.00 O+0 HETATM 68 N UNK 0 -1.652 1.947 1.104 0.00 0.00 N+0 HETATM 69 C UNK 0 -0.419 1.898 1.809 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.369 1.434 2.983 0.00 0.00 O+0 HETATM 71 H UNK 0 2.781 4.397 0.630 0.00 0.00 H+0 HETATM 72 H UNK 0 3.547 2.839 1.163 0.00 0.00 H+0 HETATM 73 H UNK 0 3.465 4.247 2.249 0.00 0.00 H+0 HETATM 74 H UNK 0 1.288 3.492 3.015 0.00 0.00 H+0 HETATM 75 H UNK 0 1.644 2.804 -0.673 0.00 0.00 H+0 HETATM 76 H UNK 0 2.554 -0.096 1.033 0.00 0.00 H+0 HETATM 77 H UNK 0 2.846 -1.351 -1.639 0.00 0.00 H+0 HETATM 78 H UNK 0 5.475 -1.961 -1.931 0.00 0.00 H+0 HETATM 79 H UNK 0 6.927 -1.698 0.015 0.00 0.00 H+0 HETATM 80 H UNK 0 8.805 -0.451 1.099 0.00 0.00 H+0 HETATM 81 H UNK 0 9.350 -2.367 -0.325 0.00 0.00 H+0 HETATM 82 H UNK 0 10.886 -1.479 0.031 0.00 0.00 H+0 HETATM 83 H UNK 0 10.078 -1.203 -1.544 0.00 0.00 H+0 HETATM 84 H UNK 0 10.105 1.401 -0.892 0.00 0.00 H+0 HETATM 85 H UNK 0 12.409 2.309 0.218 0.00 0.00 H+0 HETATM 86 H UNK 0 11.087 3.439 0.829 0.00 0.00 H+0 HETATM 87 H UNK 0 11.588 2.875 3.131 0.00 0.00 H+0 HETATM 88 H UNK 0 12.995 1.803 2.581 0.00 0.00 H+0 HETATM 89 H UNK 0 13.706 3.963 1.200 0.00 0.00 H+0 HETATM 90 H UNK 0 14.032 3.845 2.993 0.00 0.00 H+0 HETATM 91 H UNK 0 12.615 4.788 2.436 0.00 0.00 H+0 HETATM 92 H UNK 0 5.828 1.055 -2.181 0.00 0.00 H+0 HETATM 93 H UNK 0 7.058 0.652 -4.052 0.00 0.00 H+0 HETATM 94 H UNK 0 6.097 -0.752 -4.478 0.00 0.00 H+0 HETATM 95 H UNK 0 7.383 -1.032 -3.305 0.00 0.00 H+0 HETATM 96 H UNK 0 3.491 0.625 -2.612 0.00 0.00 H+0 HETATM 97 H UNK 0 3.898 -0.835 -3.572 0.00 0.00 H+0 HETATM 98 H UNK 0 4.395 0.797 -4.192 0.00 0.00 H+0 HETATM 99 H UNK 0 1.422 -2.523 -0.174 0.00 0.00 H+0 HETATM 100 H UNK 0 1.706 -3.118 1.960 0.00 0.00 H+0 HETATM 101 H UNK 0 0.523 -1.902 2.454 0.00 0.00 H+0 HETATM 102 H UNK 0 2.217 -1.376 2.345 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.816 -3.151 -0.434 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.110 -4.111 0.644 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.326 -5.070 1.599 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.405 -6.255 0.607 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.816 -5.354 -0.093 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.518 -5.141 -1.786 0.00 0.00 H+0 HETATM 109 H UNK 0 0.220 -5.077 -1.400 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.683 -3.591 -2.006 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.595 -2.975 2.256 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.334 -1.875 -0.046 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.733 -3.621 2.035 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.785 -4.051 0.613 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.485 -3.830 -1.590 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.368 -3.773 -3.092 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.722 -3.356 -3.474 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.072 -2.554 1.618 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.928 -2.000 3.232 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.095 -0.633 2.824 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.493 -0.301 3.527 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.897 0.036 -0.253 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.679 -0.473 -1.830 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.705 0.969 -2.435 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.986 -0.233 -1.231 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.058 1.123 -1.435 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.922 3.486 -2.118 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.737 4.461 -2.576 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.629 3.158 -2.380 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.323 3.706 0.069 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.500 5.039 1.494 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.842 3.576 2.447 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.414 4.658 0.078 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.847 4.830 1.835 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.107 3.074 0.626 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.205 2.922 2.885 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.190 1.028 1.077 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 CONECT 3 2 4 69 CONECT 4 3 5 75 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 26 76 CONECT 8 7 9 77 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 23 78 CONECT 12 11 13 79 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 80 CONECT 16 15 81 82 83 CONECT 17 15 18 84 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 85 86 CONECT 21 20 22 87 88 CONECT 22 21 89 90 91 CONECT 23 11 24 25 92 CONECT 24 23 93 94 95 CONECT 25 23 96 97 98 CONECT 26 7 27 28 99 CONECT 27 26 100 101 102 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 35 103 CONECT 32 31 33 34 104 CONECT 33 32 105 106 107 CONECT 34 32 108 109 110 CONECT 35 31 36 111 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 48 112 CONECT 39 38 40 113 114 CONECT 40 39 41 47 CONECT 41 40 42 115 CONECT 42 41 43 116 CONECT 43 42 44 45 CONECT 44 43 117 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 40 118 CONECT 48 38 49 50 CONECT 49 48 119 120 121 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 60 122 CONECT 53 52 54 123 124 CONECT 54 53 55 59 CONECT 55 54 56 125 CONECT 56 55 57 126 CONECT 57 56 58 127 CONECT 58 57 59 128 CONECT 59 58 54 129 CONECT 60 52 61 66 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 130 CONECT 64 63 65 131 132 CONECT 65 64 66 133 134 CONECT 66 65 67 60 135 CONECT 67 66 136 CONECT 68 63 69 137 CONECT 69 68 70 3 CONECT 70 69 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 4 CONECT 76 7 CONECT 77 8 CONECT 78 11 CONECT 79 12 CONECT 80 15 CONECT 81 16 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 20 CONECT 86 20 CONECT 87 21 CONECT 88 21 CONECT 89 22 CONECT 90 22 CONECT 91 22 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 25 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 38 CONECT 113 39 CONECT 114 39 CONECT 115 41 CONECT 116 42 CONECT 117 44 CONECT 118 47 CONECT 119 49 CONECT 120 49 CONECT 121 49 CONECT 122 52 CONECT 123 53 CONECT 124 53 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 63 CONECT 131 64 CONECT 132 64 CONECT 133 65 CONECT 134 65 CONECT 135 66 CONECT 136 67 CONECT 137 68 MASTER 0 0 0 0 0 0 0 0 137 0 280 0 END SMILES for NP0008980 (Lyngbyastatin 10)[H]OC1=C([H])C([H])=C(C([H])=C1Br)C([H])([H])[C@@]1([H])N(C(=O)[C@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0008980 (Lyngbyastatin 10)InChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/b32-11-/t27-,28-,33-,34-,35-,38+,39-,40-,41-/m1/s1 3D Structure for NP0008980 (Lyngbyastatin 10) | 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| Synonyms |
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| Chemical Formula | C49H67BrN8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1040.0230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1038.40618 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(2R,5R,8R,11R,12R,15Z,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-butanamidopropanamido]-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(2R,5R,8R,11R,12R,15Z,18R,21S)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-butanamidopropanamido]-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@@H](CC2=CC=CC=C2)N2[C@@H](O)CC[C@@H](NC(=O)C(NC1=O)=CC)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/t27-,28-,33-,34-,35-,38+,39-,40-,41-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QGIQHZHVLBXUBA-YSCVKCFFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA028858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
