Showing NP-Card for Concanamycin A (NP0022063)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:17:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Concanamycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | {[(2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}methanimidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Concanamycin A is found in Streptomyces. It was first documented in 1982 (PMID: 7161199). Based on a literature review very few articles have been published on {[(2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}methanimidic acid (PMID: 33465003) (PMID: 34270960) (PMID: 34176421) (PMID: 34160280) (PMID: 33662167) (PMID: 33612713). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022063 (Concanamycin A)
Mrv1652307042108033D
136138 0 0 0 0 999 V2000
-4.0781 -6.0613 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -4.6286 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -3.7101 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -2.2660 1.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2731 -1.8102 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -0.4442 0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3137 0.0676 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.2617 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 0.0337 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.1303 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4839 -1.4459 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 0.8241 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0182 2.2573 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.3618 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9631 -0.8172 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.0265 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -1.7232 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -0.6185 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 0.4151 4.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 1.7572 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.0765 3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -2.1019 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -3.5324 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -1.9033 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -0.6051 0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 0.4000 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -0.7715 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.8306 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 0.3409 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8348 -0.0742 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4504 -0.3496 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 0.8526 -2.0964 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7687 0.2897 -3.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.5447 -2.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5803 -0.2959 -3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 1.6803 -2.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1664 2.6121 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1870 3.3783 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.8662 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.2806 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.0690 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 0.0817 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4103 -1.1776 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -2.0822 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -0.1526 -0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1926 -0.5392 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6772 -0.2043 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 0.7217 -1.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5215 2.0005 -2.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8978 2.5941 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3287 2.3150 -3.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9004 2.1558 -1.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5428 2.7680 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3633 3.6526 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 4.2176 1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4683 3.9310 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9391 0.6761 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2174 0.0270 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8865 0.0825 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -2.0443 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6479 -2.4880 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -6.6776 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -6.2028 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -6.4292 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -4.3491 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -4.0837 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.7116 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 1.0628 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 1.3466 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 0.1431 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 -0.9673 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.8620 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 0.1003 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 -1.9829 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.8234 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 2.8456 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 2.3708 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 2.7157 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.1435 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.0059 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.2942 5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 2.1168 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -0.6361 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -4.1732 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 -3.5432 4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -3.9385 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -2.7771 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.2929 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 0.9751 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 1.1444 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -0.0971 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -1.2973 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -2.2124 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 1.2114 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8859 -0.9628 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3431 0.8167 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8238 0.1105 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4399 0.1661 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5478 -1.4393 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 1.9293 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5271 0.8640 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -0.1345 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -0.9674 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 0.3926 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.8888 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 1.1890 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 2.1950 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 4.1584 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 3.8396 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 2.6775 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 3.6578 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.8677 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.7832 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.0750 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -2.2442 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0872 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -1.9275 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 0.8752 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -0.8602 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -0.0115 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.9373 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 2.7009 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 1.8763 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8023 3.7042 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 2.3032 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9015 2.4859 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 4.3774 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6942 4.4611 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8296 0.4153 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0944 0.6135 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1516 -0.0366 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2473 -0.9985 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.5346 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -3.4301 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -1.6653 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 -2.6793 -1.3038 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 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 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 1 0 0 0 0
43 44 1 0 0 0 0
6 45 1 0 0 0 0
45 46 1 0 0 0 0
46 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
50 51 1 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 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
46 60 1 0 0 0 0
60 61 1 0 0 0 0
60 4 1 0 0 0 0
42 14 1 0 0 0 0
59 48 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
2 65 1 0 0 0 0
3 66 1 0 0 0 0
4 67 1 1 0 0 0
7 68 1 0 0 0 0
8 69 1 1 0 0 0
9 70 1 0 0 0 0
9 71 1 0 0 0 0
9 72 1 0 0 0 0
10 73 1 6 0 0 0
11 74 1 0 0 0 0
12 75 1 1 0 0 0
13 76 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
14 79 1 1 0 0 0
20 80 1 0 0 0 0
20 81 1 0 0 0 0
20 82 1 0 0 0 0
21 83 1 0 0 0 0
23 84 1 0 0 0 0
23 85 1 0 0 0 0
23 86 1 0 0 0 0
24 87 1 0 0 0 0
25 88 1 6 0 0 0
26 89 1 0 0 0 0
26 90 1 0 0 0 0
26 91 1 0 0 0 0
27 92 1 1 0 0 0
28 93 1 0 0 0 0
29 94 1 1 0 0 0
30 95 1 0 0 0 0
30 96 1 0 0 0 0
31 97 1 0 0 0 0
31 98 1 0 0 0 0
31 99 1 0 0 0 0
32100 1 1 0 0 0
33101 1 0 0 0 0
34102 1 1 0 0 0
35103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 0 0 0 0
40112 1 0 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 1 0 0 0
48121 1 1 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
57129 1 1 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
60133 1 6 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
M END
3D MOL for NP0022063 (Concanamycin A)
RDKit 3D
136138 0 0 0 0 0 0 0 0999 V2000
-4.0781 -6.0613 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -4.6286 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -3.7101 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -2.2660 1.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2731 -1.8102 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -0.4442 0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3137 0.0676 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.2617 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 0.0337 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.1303 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4839 -1.4459 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 0.8241 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0182 2.2573 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.3618 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9631 -0.8172 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.0265 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -1.7232 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -0.6185 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 0.4151 4.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 1.7572 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.0765 3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -2.1019 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -3.5324 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -1.9033 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -0.6051 0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 0.4000 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -0.7715 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.8306 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 0.3409 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8348 -0.0742 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4504 -0.3496 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 0.8526 -2.0964 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7687 0.2897 -3.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.5447 -2.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5803 -0.2959 -3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 1.6803 -2.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 2.6121 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1870 3.3783 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.8662 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.2806 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.0690 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 0.0817 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4103 -1.1776 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -2.0822 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -0.1526 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.5392 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6772 -0.2043 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 0.7217 -1.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5215 2.0005 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8978 2.5941 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3287 2.3150 -3.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9004 2.1558 -1.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5428 2.7680 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3633 3.6526 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 4.2176 1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4683 3.9310 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9391 0.6761 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2174 0.0270 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8865 0.0825 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -2.0443 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6479 -2.4880 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -6.6776 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -6.2028 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -6.4292 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -4.3491 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -4.0837 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.7116 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 1.0628 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 1.3466 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 0.1431 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 -0.9673 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.8620 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 0.1003 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 -1.9829 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.8234 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 2.8456 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 2.3708 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 2.7157 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.1435 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.0059 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.2942 5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 2.1168 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -0.6361 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -4.1732 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 -3.5432 4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -3.9385 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -2.7771 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.2929 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 0.9751 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 1.1444 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -0.0971 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -1.2973 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -2.2124 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 1.2114 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8859 -0.9628 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3431 0.8167 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8238 0.1105 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4399 0.1661 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5478 -1.4393 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 1.9293 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5271 0.8640 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -0.1345 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -0.9674 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 0.3926 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.8888 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 1.1890 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 2.1950 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 4.1584 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 3.8396 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 2.6775 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 3.6578 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.8677 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.7832 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.0750 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -2.2442 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0872 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -1.9275 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 0.8752 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -0.8602 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -0.0115 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.9373 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 2.7009 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 1.8763 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8023 3.7042 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 2.3032 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9015 2.4859 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 4.3774 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6942 4.4611 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8296 0.4153 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0944 0.6135 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1516 -0.0366 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2473 -0.9985 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.5346 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -3.4301 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -1.6653 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 -2.6793 -1.3038 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 1 0
6 7 1 1
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
6 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
46 60 1 0
60 61 1 0
60 4 1 0
42 14 1 0
59 48 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
3 66 1 0
4 67 1 1
7 68 1 0
8 69 1 1
9 70 1 0
9 71 1 0
9 72 1 0
10 73 1 6
11 74 1 0
12 75 1 1
13 76 1 0
13 77 1 0
13 78 1 0
14 79 1 1
20 80 1 0
20 81 1 0
20 82 1 0
21 83 1 0
23 84 1 0
23 85 1 0
23 86 1 0
24 87 1 0
25 88 1 6
26 89 1 0
26 90 1 0
26 91 1 0
27 92 1 1
28 93 1 0
29 94 1 1
30 95 1 0
30 96 1 0
31 97 1 0
31 98 1 0
31 99 1 0
32100 1 1
33101 1 0
34102 1 1
35103 1 0
35104 1 0
35105 1 0
36106 1 0
36107 1 0
38108 1 0
38109 1 0
38110 1 0
39111 1 0
40112 1 0
41113 1 0
42114 1 1
44115 1 0
44116 1 0
44117 1 0
45118 1 0
45119 1 0
46120 1 1
48121 1 1
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 6
55127 1 0
55128 1 0
57129 1 1
58130 1 0
58131 1 0
58132 1 0
60133 1 6
61134 1 0
61135 1 0
61136 1 0
M END
3D SDF for NP0022063 (Concanamycin A)
Mrv1652307042108033D
136138 0 0 0 0 999 V2000
-4.0781 -6.0613 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -4.6286 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -3.7101 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -2.2660 1.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2731 -1.8102 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -0.4442 0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3137 0.0676 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.2617 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 0.0337 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.1303 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4839 -1.4459 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 0.8241 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0182 2.2573 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.3618 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9631 -0.8172 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.0265 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -1.7232 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -0.6185 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 0.4151 4.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 1.7572 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.0765 3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -2.1019 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -3.5324 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -1.9033 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -0.6051 0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 0.4000 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -0.7715 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.8306 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 0.3409 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8348 -0.0742 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4504 -0.3496 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 0.8526 -2.0964 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7687 0.2897 -3.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.5447 -2.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5803 -0.2959 -3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 1.6803 -2.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1664 2.6121 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1870 3.3783 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.8662 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.2806 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.0690 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 0.0817 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4103 -1.1776 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -2.0822 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -0.1526 -0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1926 -0.5392 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6772 -0.2043 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 0.7217 -1.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5215 2.0005 -2.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8978 2.5941 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3287 2.3150 -3.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9004 2.1558 -1.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5428 2.7680 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3633 3.6526 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 4.2176 1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4683 3.9310 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9391 0.6761 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2174 0.0270 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8865 0.0825 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -2.0443 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6479 -2.4880 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -6.6776 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -6.2028 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -6.4292 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -4.3491 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -4.0837 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.7116 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 1.0628 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 1.3466 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 0.1431 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 -0.9673 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.8620 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 0.1003 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 -1.9829 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.8234 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 2.8456 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 2.3708 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 2.7157 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.1435 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.0059 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.2942 5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 2.1168 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -0.6361 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -4.1732 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 -3.5432 4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -3.9385 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -2.7771 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.2929 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 0.9751 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 1.1444 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -0.0971 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -1.2973 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -2.2124 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 1.2114 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8859 -0.9628 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3431 0.8167 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8238 0.1105 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4399 0.1661 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5478 -1.4393 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 1.9293 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5271 0.8640 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -0.1345 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -0.9674 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 0.3926 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.8888 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 1.1890 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 2.1950 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 4.1584 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 3.8396 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 2.6775 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 3.6578 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.8677 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.7832 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.0750 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -2.2442 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0872 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -1.9275 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 0.8752 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -0.8602 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -0.0115 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.9373 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 2.7009 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 1.8763 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8023 3.7042 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 2.3032 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9015 2.4859 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 4.3774 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6942 4.4611 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8296 0.4153 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0944 0.6135 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1516 -0.0366 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2473 -0.9985 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.5346 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -3.4301 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -1.6653 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 -2.6793 -1.3038 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 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 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 1 0 0 0 0
43 44 1 0 0 0 0
6 45 1 0 0 0 0
45 46 1 0 0 0 0
46 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
50 51 1 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 1 0 0 0 0
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
46 60 1 0 0 0 0
60 61 1 0 0 0 0
60 4 1 0 0 0 0
42 14 1 0 0 0 0
59 48 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
2 65 1 0 0 0 0
3 66 1 0 0 0 0
4 67 1 1 0 0 0
7 68 1 0 0 0 0
8 69 1 1 0 0 0
9 70 1 0 0 0 0
9 71 1 0 0 0 0
9 72 1 0 0 0 0
10 73 1 6 0 0 0
11 74 1 0 0 0 0
12 75 1 1 0 0 0
13 76 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
14 79 1 1 0 0 0
20 80 1 0 0 0 0
20 81 1 0 0 0 0
20 82 1 0 0 0 0
21 83 1 0 0 0 0
23 84 1 0 0 0 0
23 85 1 0 0 0 0
23 86 1 0 0 0 0
24 87 1 0 0 0 0
25 88 1 6 0 0 0
26 89 1 0 0 0 0
26 90 1 0 0 0 0
26 91 1 0 0 0 0
27 92 1 1 0 0 0
28 93 1 0 0 0 0
29 94 1 1 0 0 0
30 95 1 0 0 0 0
30 96 1 0 0 0 0
31 97 1 0 0 0 0
31 98 1 0 0 0 0
31 99 1 0 0 0 0
32100 1 1 0 0 0
33101 1 0 0 0 0
34102 1 1 0 0 0
35103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 0 0 0 0
40112 1 0 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 1 0 0 0
48121 1 1 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
57129 1 1 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
60133 1 6 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022063
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1
> <INCHI_KEY>
DJZCTUVALDDONK-WHSMHLFWSA-N
> <FORMULA>
C46H75NO14
> <MOLECULAR_WEIGHT>
866.099
> <EXACT_MASS>
865.518756099
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.31742856164534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
5.592913847000003
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.685094775302087
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676700308399345
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9683564299578915
> <JCHEM_POLAR_SURFACE_AREA>
225.92
> <JCHEM_REFRACTIVITY>
232.6526
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022063 (Concanamycin A)
RDKit 3D
136138 0 0 0 0 0 0 0 0999 V2000
-4.0781 -6.0613 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -4.6286 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -3.7101 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -2.2660 1.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2731 -1.8102 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -0.4442 0.8645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3137 0.0676 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.2617 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 0.0337 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.1303 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4839 -1.4459 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 0.8241 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0182 2.2573 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 0.3618 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9631 -0.8172 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.0265 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -1.7232 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -0.6185 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 0.4151 4.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 1.7572 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.0765 3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -2.1019 2.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -3.5324 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -1.9033 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -0.6051 0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0129 0.4000 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 -0.7715 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3346 -1.8306 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 0.3409 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8348 -0.0742 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4504 -0.3496 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 0.8526 -2.0964 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7687 0.2897 -3.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.5447 -2.5179 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5803 -0.2959 -3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 1.6803 -2.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 2.6121 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1870 3.3783 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 2.8662 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.2806 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 1.0690 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 0.0817 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4103 -1.1776 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -2.0822 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -0.1526 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.5392 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6772 -0.2043 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 0.7217 -1.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5215 2.0005 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8978 2.5941 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3287 2.3150 -3.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9004 2.1558 -1.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5428 2.7680 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3633 3.6526 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9252 4.2176 1.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4683 3.9310 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9391 0.6761 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2174 0.0270 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8865 0.0825 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -2.0443 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6479 -2.4880 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -6.6776 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -6.2028 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -6.4292 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -4.3491 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -4.0837 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.7116 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 1.0628 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1937 1.3466 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 0.1431 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 -0.9673 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.8620 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 0.1003 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 -1.9829 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.8234 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 2.8456 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 2.3708 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 2.7157 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.1435 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.0059 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.2942 5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 2.1168 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -0.6361 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -4.1732 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2038 -3.5432 4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -3.9385 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -2.7771 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.2929 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 0.9751 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 1.1444 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 -0.0971 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -1.2973 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 -2.2124 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 1.2114 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8859 -0.9628 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3431 0.8167 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8238 0.1105 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4399 0.1661 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5478 -1.4393 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 1.9293 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5271 0.8640 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -0.1345 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -0.9674 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 0.3926 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.8888 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 1.1890 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 2.1950 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 4.1584 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 3.8396 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 2.6775 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 3.6578 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.8677 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 0.7832 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 0.0750 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -2.2442 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0872 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -1.9275 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 0.8752 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -0.8602 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -0.0115 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.9373 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 2.7009 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 1.8763 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8023 3.7042 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3199 2.3032 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9015 2.4859 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 4.3774 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6942 4.4611 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8296 0.4153 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0944 0.6135 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1516 -0.0366 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2473 -0.9985 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -2.5346 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -3.4301 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -1.6653 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 -2.6793 -1.3038 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 1 0
6 7 1 1
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
18 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
6 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
46 60 1 0
60 61 1 0
60 4 1 0
42 14 1 0
59 48 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
3 66 1 0
4 67 1 1
7 68 1 0
8 69 1 1
9 70 1 0
9 71 1 0
9 72 1 0
10 73 1 6
11 74 1 0
12 75 1 1
13 76 1 0
13 77 1 0
13 78 1 0
14 79 1 1
20 80 1 0
20 81 1 0
20 82 1 0
21 83 1 0
23 84 1 0
23 85 1 0
23 86 1 0
24 87 1 0
25 88 1 6
26 89 1 0
26 90 1 0
26 91 1 0
27 92 1 1
28 93 1 0
29 94 1 1
30 95 1 0
30 96 1 0
31 97 1 0
31 98 1 0
31 99 1 0
32100 1 1
33101 1 0
34102 1 1
35103 1 0
35104 1 0
35105 1 0
36106 1 0
36107 1 0
38108 1 0
38109 1 0
38110 1 0
39111 1 0
40112 1 0
41113 1 0
42114 1 1
44115 1 0
44116 1 0
44117 1 0
45118 1 0
45119 1 0
46120 1 1
48121 1 1
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 6
55127 1 0
55128 1 0
57129 1 1
58130 1 0
58131 1 0
58132 1 0
60133 1 6
61134 1 0
61135 1 0
61136 1 0
M END
PDB for NP0022063 (Concanamycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.078 -6.061 1.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.923 -4.629 0.783 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.701 -3.710 1.348 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.591 -2.266 1.020 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.273 -1.810 1.073 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.286 -0.444 0.865 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.314 0.068 1.696 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.033 0.262 1.293 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.845 0.034 2.769 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.818 -0.130 0.481 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.484 -1.446 0.520 0.00 0.00 O+0 HETATM 12 C UNK 0 0.304 0.824 0.796 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.018 2.257 0.466 0.00 0.00 C+0 HETATM 14 C UNK 0 1.674 0.362 0.453 0.00 0.00 C+0 HETATM 15 O UNK 0 1.963 -0.817 1.186 0.00 0.00 O+0 HETATM 16 C UNK 0 2.083 -1.026 2.523 0.00 0.00 C+0 HETATM 17 O UNK 0 1.127 -1.723 3.138 0.00 0.00 O+0 HETATM 18 C UNK 0 3.102 -0.619 3.474 0.00 0.00 C+0 HETATM 19 O UNK 0 2.759 0.415 4.411 0.00 0.00 O+0 HETATM 20 C UNK 0 3.028 1.757 4.225 0.00 0.00 C+0 HETATM 21 C UNK 0 4.340 -1.077 3.615 0.00 0.00 C+0 HETATM 22 C UNK 0 4.934 -2.102 2.823 0.00 0.00 C+0 HETATM 23 C UNK 0 5.105 -3.532 3.385 0.00 0.00 C+0 HETATM 24 C UNK 0 5.464 -1.903 1.647 0.00 0.00 C+0 HETATM 25 C UNK 0 5.584 -0.605 0.880 0.00 0.00 C+0 HETATM 26 C UNK 0 6.013 0.400 1.924 0.00 0.00 C+0 HETATM 27 C UNK 0 6.711 -0.772 -0.128 0.00 0.00 C+0 HETATM 28 O UNK 0 6.335 -1.831 -0.983 0.00 0.00 O+0 HETATM 29 C UNK 0 7.337 0.341 -0.777 0.00 0.00 C+0 HETATM 30 C UNK 0 8.835 -0.074 -0.988 0.00 0.00 C+0 HETATM 31 C UNK 0 9.450 -0.350 0.365 0.00 0.00 C+0 HETATM 32 C UNK 0 6.899 0.853 -2.096 0.00 0.00 C+0 HETATM 33 O UNK 0 7.769 0.290 -3.071 0.00 0.00 O+0 HETATM 34 C UNK 0 5.513 0.545 -2.518 0.00 0.00 C+0 HETATM 35 C UNK 0 5.580 -0.296 -3.835 0.00 0.00 C+0 HETATM 36 C UNK 0 4.610 1.680 -2.890 0.00 0.00 C+0 HETATM 37 C UNK 0 4.166 2.612 -1.859 0.00 0.00 C+0 HETATM 38 C UNK 0 5.187 3.378 -1.083 0.00 0.00 C+0 HETATM 39 C UNK 0 2.898 2.866 -1.558 0.00 0.00 C+0 HETATM 40 C UNK 0 1.774 2.281 -2.175 0.00 0.00 C+0 HETATM 41 C UNK 0 1.312 1.069 -1.954 0.00 0.00 C+0 HETATM 42 C UNK 0 1.848 0.082 -1.039 0.00 0.00 C+0 HETATM 43 O UNK 0 1.410 -1.178 -1.342 0.00 0.00 O+0 HETATM 44 C UNK 0 2.368 -2.082 -1.705 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.718 -0.153 -0.544 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.193 -0.539 -0.616 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.677 -0.204 -1.852 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.721 0.722 -1.657 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.521 2.001 -2.407 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.898 2.594 -2.651 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.329 2.315 -3.943 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.900 2.156 -1.616 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.543 2.768 -0.386 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.363 3.653 0.264 0.00 0.00 C+0 HETATM 55 N UNK 0 -8.925 4.218 1.490 0.00 0.00 N+0 HETATM 56 O UNK 0 -10.468 3.931 -0.247 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.939 0.676 -1.398 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.217 0.027 -1.884 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.886 0.083 -2.118 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.216 -2.044 -0.344 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.648 -2.488 -0.270 0.00 0.00 C+0 HETATM 62 H UNK 0 -4.423 -6.678 0.293 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.792 -6.203 1.982 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.096 -6.429 1.534 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.179 -4.349 0.061 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.437 -4.084 2.078 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.242 -1.712 1.740 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.267 1.063 1.604 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.194 1.347 1.140 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.877 0.143 3.223 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.511 -0.967 3.034 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.270 0.862 3.234 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.116 0.100 -0.588 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.912 -1.983 1.215 0.00 0.00 H+0 HETATM 75 H UNK 0 0.310 0.823 1.952 0.00 0.00 H+0 HETATM 76 H UNK 0 0.912 2.846 0.515 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.537 2.371 -0.497 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.693 2.716 1.233 0.00 0.00 H+0 HETATM 79 H UNK 0 2.384 1.143 0.792 0.00 0.00 H+0 HETATM 80 H UNK 0 4.085 2.006 4.120 0.00 0.00 H+0 HETATM 81 H UNK 0 2.630 2.294 5.133 0.00 0.00 H+0 HETATM 82 H UNK 0 2.401 2.117 3.368 0.00 0.00 H+0 HETATM 83 H UNK 0 4.944 -0.636 4.491 0.00 0.00 H+0 HETATM 84 H UNK 0 4.262 -4.173 3.088 0.00 0.00 H+0 HETATM 85 H UNK 0 5.204 -3.543 4.463 0.00 0.00 H+0 HETATM 86 H UNK 0 6.062 -3.938 2.995 0.00 0.00 H+0 HETATM 87 H UNK 0 5.884 -2.777 1.106 0.00 0.00 H+0 HETATM 88 H UNK 0 4.637 -0.293 0.464 0.00 0.00 H+0 HETATM 89 H UNK 0 5.088 0.975 2.238 0.00 0.00 H+0 HETATM 90 H UNK 0 6.697 1.144 1.541 0.00 0.00 H+0 HETATM 91 H UNK 0 6.498 -0.097 2.806 0.00 0.00 H+0 HETATM 92 H UNK 0 7.507 -1.297 0.516 0.00 0.00 H+0 HETATM 93 H UNK 0 7.128 -2.212 -1.453 0.00 0.00 H+0 HETATM 94 H UNK 0 7.458 1.211 -0.112 0.00 0.00 H+0 HETATM 95 H UNK 0 8.886 -0.963 -1.629 0.00 0.00 H+0 HETATM 96 H UNK 0 9.343 0.817 -1.405 0.00 0.00 H+0 HETATM 97 H UNK 0 8.824 0.111 1.152 0.00 0.00 H+0 HETATM 98 H UNK 0 10.440 0.166 0.444 0.00 0.00 H+0 HETATM 99 H UNK 0 9.548 -1.439 0.550 0.00 0.00 H+0 HETATM 100 H UNK 0 7.099 1.929 -2.177 0.00 0.00 H+0 HETATM 101 H UNK 0 8.527 0.864 -3.272 0.00 0.00 H+0 HETATM 102 H UNK 0 4.990 -0.135 -1.836 0.00 0.00 H+0 HETATM 103 H UNK 0 6.433 -0.967 -3.808 0.00 0.00 H+0 HETATM 104 H UNK 0 5.547 0.393 -4.711 0.00 0.00 H+0 HETATM 105 H UNK 0 4.650 -0.889 -3.860 0.00 0.00 H+0 HETATM 106 H UNK 0 3.647 1.189 -3.266 0.00 0.00 H+0 HETATM 107 H UNK 0 4.963 2.195 -3.824 0.00 0.00 H+0 HETATM 108 H UNK 0 4.758 4.158 -0.418 0.00 0.00 H+0 HETATM 109 H UNK 0 5.891 3.840 -1.773 0.00 0.00 H+0 HETATM 110 H UNK 0 5.699 2.678 -0.414 0.00 0.00 H+0 HETATM 111 H UNK 0 2.784 3.658 -0.748 0.00 0.00 H+0 HETATM 112 H UNK 0 1.160 2.868 -2.882 0.00 0.00 H+0 HETATM 113 H UNK 0 0.425 0.783 -2.535 0.00 0.00 H+0 HETATM 114 H UNK 0 2.942 0.075 -1.171 0.00 0.00 H+0 HETATM 115 H UNK 0 3.139 -2.244 -0.892 0.00 0.00 H+0 HETATM 116 H UNK 0 1.854 -3.087 -1.779 0.00 0.00 H+0 HETATM 117 H UNK 0 2.835 -1.928 -2.686 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.532 0.875 -0.858 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.183 -0.860 -1.230 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.720 -0.012 0.212 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.875 0.937 -0.588 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.899 2.701 -1.802 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.003 1.876 -3.380 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.802 3.704 -2.543 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.320 2.303 -3.916 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.902 2.486 -1.959 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.922 4.377 1.693 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.694 4.461 2.175 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.830 0.415 -0.304 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.094 0.614 -1.538 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.152 -0.037 -2.988 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.247 -0.999 -1.466 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.628 -2.535 -1.123 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.788 -3.430 0.305 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.294 -1.665 0.125 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.000 -2.679 -1.304 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 CONECT 3 2 4 66 CONECT 4 3 5 60 67 CONECT 5 4 6 CONECT 6 5 7 8 45 CONECT 7 6 68 CONECT 8 6 9 10 69 CONECT 9 8 70 71 72 CONECT 10 8 11 12 73 CONECT 11 10 74 CONECT 12 10 13 14 75 CONECT 13 12 76 77 78 CONECT 14 12 15 42 79 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 21 CONECT 19 18 20 CONECT 20 19 80 81 82 CONECT 21 18 22 83 CONECT 22 21 23 24 CONECT 23 22 84 85 86 CONECT 24 22 25 87 CONECT 25 24 26 27 88 CONECT 26 25 89 90 91 CONECT 27 25 28 29 92 CONECT 28 27 93 CONECT 29 27 30 32 94 CONECT 30 29 31 95 96 CONECT 31 30 97 98 99 CONECT 32 29 33 34 100 CONECT 33 32 101 CONECT 34 32 35 36 102 CONECT 35 34 103 104 105 CONECT 36 34 37 106 107 CONECT 37 36 38 39 CONECT 38 37 108 109 110 CONECT 39 37 40 111 CONECT 40 39 41 112 CONECT 41 40 42 113 CONECT 42 41 43 14 114 CONECT 43 42 44 CONECT 44 43 115 116 117 CONECT 45 6 46 118 119 CONECT 46 45 47 60 120 CONECT 47 46 48 CONECT 48 47 49 59 121 CONECT 49 48 50 122 123 CONECT 50 49 51 52 124 CONECT 51 50 125 CONECT 52 50 53 57 126 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 127 128 CONECT 56 54 CONECT 57 52 58 59 129 CONECT 58 57 130 131 132 CONECT 59 57 48 CONECT 60 46 61 4 133 CONECT 61 60 134 135 136 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 3 CONECT 67 4 CONECT 68 7 CONECT 69 8 CONECT 70 9 CONECT 71 9 CONECT 72 9 CONECT 73 10 CONECT 74 11 CONECT 75 12 CONECT 76 13 CONECT 77 13 CONECT 78 13 CONECT 79 14 CONECT 80 20 CONECT 81 20 CONECT 82 20 CONECT 83 21 CONECT 84 23 CONECT 85 23 CONECT 86 23 CONECT 87 24 CONECT 88 25 CONECT 89 26 CONECT 90 26 CONECT 91 26 CONECT 92 27 CONECT 93 28 CONECT 94 29 CONECT 95 30 CONECT 96 30 CONECT 97 31 CONECT 98 31 CONECT 99 31 CONECT 100 32 CONECT 101 33 CONECT 102 34 CONECT 103 35 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 38 CONECT 109 38 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 42 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 48 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 55 CONECT 128 55 CONECT 129 57 CONECT 130 58 CONECT 131 58 CONECT 132 58 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 MASTER 0 0 0 0 0 0 0 0 136 0 276 0 END SMILES for NP0022063 (Concanamycin A)[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H] INCHI for NP0022063 (Concanamycin A)InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 3D Structure for NP0022063 (Concanamycin A) | 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| Synonyms |
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| Chemical Formula | C46H75NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 866.0990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 865.51876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C/C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C/C(/C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DJZCTUVALDDONK-WHSMHLFWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | NPA014456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 44211341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137699570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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