Showing NP-Card for Antibiotic 42D005beta (NP0061495)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:16:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:16:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Antibiotic 42D005beta | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Antibiotic 42D005beta is found in Streptomyces rugosporus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0061495 (Antibiotic 42D005beta)
Mrv1652304282208162D
80 90 0 0 1 0 999 V2000
1.4955 -1.7053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9345 -1.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8443 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 0.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2188 0.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0784 0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 0.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9387 -0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6112 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -3.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 -0.8392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2808 -0.2065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9976 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -0.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3767 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6288 0.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 0.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9967 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0442 -0.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4831 -0.8300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6787 -0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8485 -0.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0917 -1.1971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8960 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1392 -2.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5781 -2.7737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7738 -2.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5306 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2127 -3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8213 -3.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2602 -4.1669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5034 -4.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9423 -5.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1380 -5.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8948 -4.5881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4559 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0904 -4.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5768 -5.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 -6.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -6.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -6.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8676 -7.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6483 -8.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6360 -8.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8477 -9.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3727 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -9.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6161 -10.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1109 -9.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7755 -10.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1543 -11.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3735 -11.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2141 -10.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7523 -11.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 -1.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 -2.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 1.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -0.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2121 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -1.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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7 20 1 6 0 0 0
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21 22 1 0 0 0 0
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1 75 1 0 0 0 0
74 76 1 1 0 0 0
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77 78 2 0 0 0 0
77 79 1 0 0 0 0
2 80 1 1 0 0 0
M END
3D MOL for NP0061495 (Antibiotic 42D005beta)
RDKit 3D
159169 0 0 0 0 0 0 0 0999 V2000
-11.6575 -0.1931 3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6391 0.6240 3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9163 -0.0155 1.9686 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8990 -0.4056 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1982 0.5514 -0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0832 2.0332 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6993 0.4291 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3283 0.2912 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8102 0.1985 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4893 0.2482 -0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4863 0.0506 -2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5709 0.2368 -2.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3235 -0.6591 -3.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1721 -0.2463 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4290 0.4253 -1.4144 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0520 1.6994 -1.9554 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7332 1.8854 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1727 3.0529 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1566 0.5648 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0949 -0.2972 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3441 -1.6851 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7833 0.4766 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9395 1.3383 -1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -0.3945 0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9405 -1.7734 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7435 -0.5566 1.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8607 0.7560 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9197 1.6546 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 1.4214 1.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4534 1.5997 2.1188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3999 1.0376 1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 1.7829 1.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8285 2.0786 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 2.2872 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 0.9994 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6491 1.0811 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 0.5173 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1455 -0.7653 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3010 -1.2285 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8132 -1.3755 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 -2.4622 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 -0.1894 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2866 -0.3956 -1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 -0.9556 -0.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6812 -0.0171 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8584 -0.8993 -1.3252 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1041 -0.3018 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1158 -0.9102 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7761 -1.9909 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4578 -0.3681 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4596 -1.0137 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6223 -0.2994 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3291 0.8167 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0183 0.7337 -0.8527 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4593 1.5263 -0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4810 0.9239 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8008 1.2575 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6240 0.4387 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1123 -0.7113 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1388 -1.7916 2.4967 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18.7884 -1.0599 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9431 -0.2291 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6000 -1.3761 -2.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5668 -0.2424 -3.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.6582 -2.1426 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 1.1839 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5687 1.4045 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
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76 75 1 0
75 74 1 0
74 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
46 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
42 68 1 0
68 69 1 0
68 70 1 0
35 71 1 0
71 72 1 0
71 73 1 0
30 29 1 0
29 28 1 0
28 27 2 0
27 26 1 0
26 78 1 0
78 79 1 0
79 80 1 0
8 9 1 0
9 11 1 0
9 10 2 0
79 3 1 0
15 5 1 0
20 15 1 0
26 24 1 0
29 77 1 0
73 32 1 0
70 37 1 0
67 44 1 0
54 50 1 0
62 56 1 0
62 52 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 6
4 87 1 0
4 88 1 0
6 89 1 0
6 90 1 0
6 91 1 0
7 92 1 0
12 94 1 6
13 95 1 0
13 96 1 0
13 97 1 0
14 98 1 0
14 99 1 0
16100 1 0
21101 1 0
25102 1 0
25103 1 0
25104 1 0
77155 1 6
76153 1 0
76154 1 0
75151 1 0
75152 1 0
74149 1 0
74150 1 0
30109 1 1
32110 1 1
33111 1 0
33112 1 0
34113 1 0
34114 1 0
35115 1 6
37116 1 6
38117 1 0
38118 1 0
40119 1 0
40120 1 0
40121 1 0
41122 1 0
42123 1 1
44124 1 1
45125 1 0
45126 1 0
46127 1 1
51128 1 0
54129 1 0
55130 1 0
57131 1 0
58132 1 0
61133 1 0
63134 1 6
64135 1 0
64136 1 0
65137 1 6
66138 1 0
66139 1 0
66140 1 0
68141 1 1
69142 1 0
69143 1 0
69144 1 0
71145 1 6
72146 1 0
72147 1 0
72148 1 0
29108 1 6
28107 1 0
27106 1 0
26105 1 1
78156 1 0
78157 1 0
79158 1 1
80159 1 0
11 93 1 0
M END
3D SDF for NP0061495 (Antibiotic 42D005beta)
Mrv1652304282208162D
80 90 0 0 1 0 999 V2000
1.4955 -1.7053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9345 -1.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8443 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 0.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2188 0.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0784 0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 0.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9387 -0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6112 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -3.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 -2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 -0.8392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2808 -0.2065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9976 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 -0.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3767 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6288 0.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 0.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9967 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0442 -0.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4831 -0.8300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6787 -0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8485 -0.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0917 -1.1971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8960 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1392 -2.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5781 -2.7737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7738 -2.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5306 -1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2127 -3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8213 -3.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2602 -4.1669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5034 -4.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9423 -5.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1380 -5.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8948 -4.5881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4559 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0904 -4.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5768 -5.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 -6.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -6.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -6.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8676 -7.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6483 -8.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6360 -8.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8477 -9.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3727 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -9.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6161 -10.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1109 -9.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7755 -10.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1543 -11.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3735 -11.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2141 -10.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7523 -11.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 -1.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 -2.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 1.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -0.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2121 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -1.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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 2 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
1 16 1 1 0 0 0
8 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 2 0 0 0 0
7 20 1 6 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
17 24 1 1 0 0 0
21 25 1 6 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
26 31 1 0 0 0 0
30 32 1 1 0 0 0
29 33 1 1 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
34 39 1 0 0 0 0
38 40 1 1 0 0 0
37 41 1 1 0 0 0
42 41 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
46 48 1 6 0 0 0
45 49 1 6 0 0 0
44 50 1 6 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
53 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
58 64 2 0 0 0 0
63 65 1 0 0 0 0
36 66 1 6 0 0 0
36 67 1 1 0 0 0
8 68 1 1 0 0 0
5 69 1 1 0 0 0
4 70 1 1 0 0 0
70 71 1 0 0 0 0
2 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
1 75 1 0 0 0 0
74 76 1 1 0 0 0
73 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
2 80 1 1 0 0 0
M END
> <DATABASE_ID>
NP0061495
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H]1C[C@]2(C)C=C([C@H](C)C[C@@]22NC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]3CCC[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O[C@@H]6C[C@H](OC(=O)C7=CC8=C(N7)NC7=CC=C(Cl)C=C87)[C@H](N)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H]3C=C[C@H]2C[C@@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1
> <INCHI_KEY>
WQAIHFLTXXLZSQ-SLCZIKFWSA-N
> <FORMULA>
C60H79ClN4O15
> <MOLECULAR_WEIGHT>
1131.76
> <EXACT_MASS>
1130.5230456
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
123.70763200198783
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
5.145162844421769
> <ALOGPS_LOGS>
-5.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.17490593396995
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4137324650068073
> <JCHEM_PKA_STRONGEST_BASIC>
8.899873820068105
> <JCHEM_POLAR_SURFACE_AREA>
283.44
> <JCHEM_REFRACTIVITY>
293.0263
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061495 (Antibiotic 42D005beta)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 2.792 -3.183 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.744 -2.067 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.576 -0.242 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.585 1.147 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.142 1.731 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.746 1.376 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.017 0.535 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.352 -1.301 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.741 -3.340 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 7.798 -4.801 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.626 -3.977 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.542 -2.936 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.699 -2.505 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 4.614 -5.192 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 4.887 -6.792 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 3.062 -4.768 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 8.869 -1.567 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.857 -0.385 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.329 1.061 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.812 1.326 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.374 -0.651 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.903 -2.097 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.915 -3.278 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.398 -3.013 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 12.374 0.609 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 13.880 0.265 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.927 1.394 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.428 1.051 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.882 -0.420 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.835 -1.549 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 14.334 -1.207 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 16.289 -3.021 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.384 -0.763 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 18.838 -2.235 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.339 -2.577 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.793 -4.049 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 19.746 -5.178 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.244 -4.835 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 17.790 -3.363 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 17.197 -5.964 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 20.200 -6.649 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 19.152 -7.778 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.606 -9.250 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.559 -10.379 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.058 -10.036 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 16.604 -8.564 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 17.651 -7.436 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 15.102 -8.222 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 16.010 -11.165 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 19.013 -11.850 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 17.965 -12.979 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 16.464 -12.637 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.419 -14.451 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 19.877 -14.948 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 19.854 -16.488 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.382 -16.942 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.496 -15.683 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 18.359 -18.482 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.817 -18.980 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 20.740 -17.747 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 20.114 -20.491 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.955 -21.504 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 17.497 -21.006 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 17.200 -19.495 0.000 0.00 0.00 C+0 HETATM 65 Cl UNK 0 16.338 -22.020 0.000 0.00 0.00 Cl+0 HETATM 66 O UNK 0 22.280 -3.646 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 21.958 -5.056 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.470 -2.612 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 4.358 3.458 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 1.293 2.336 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.254 2.751 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.547 -2.688 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.613 -1.454 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.595 -0.366 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.263 -1.233 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.481 1.122 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 6.439 -1.875 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 6.381 -0.325 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 7.587 -3.334 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 0.460 -3.157 0.000 0.00 0.00 C+0 CONECT 1 2 12 16 75 CONECT 2 1 3 72 80 CONECT 3 2 4 CONECT 4 3 5 70 CONECT 5 4 6 69 CONECT 6 5 7 CONECT 7 6 8 20 CONECT 8 7 9 17 68 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 14 CONECT 12 11 1 13 CONECT 13 12 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 1 CONECT 17 8 18 24 CONECT 18 17 19 21 CONECT 19 18 20 CONECT 20 19 7 CONECT 21 18 22 25 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 17 CONECT 25 21 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 33 CONECT 30 29 31 32 CONECT 31 30 26 CONECT 32 30 CONECT 33 29 34 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 66 67 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 CONECT 41 37 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 50 CONECT 45 44 46 49 CONECT 46 45 47 48 CONECT 47 46 42 CONECT 48 46 CONECT 49 45 CONECT 50 44 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 57 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 58 CONECT 57 56 53 CONECT 58 56 59 64 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 58 CONECT 65 63 CONECT 66 36 CONECT 67 36 CONECT 68 8 CONECT 69 5 CONECT 70 4 71 CONECT 71 70 CONECT 72 2 73 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 74 1 CONECT 76 74 CONECT 77 73 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 2 MASTER 0 0 0 0 0 0 0 0 80 0 180 0 END SMILES for NP0061495 (Antibiotic 42D005beta)CC[C@@H]1C[C@]2(C)C=C([C@H](C)C[C@@]22NC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]3CCC[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O[C@@H]6C[C@H](OC(=O)C7=CC8=C(N7)NC7=CC=C(Cl)C=C87)[C@H](N)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H]3C=C[C@H]2C[C@@H]1O)C(O)=O INCHI for NP0061495 (Antibiotic 42D005beta)InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1 3D Structure for NP0061495 (Antibiotic 42D005beta) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H79ClN4O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1131.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1130.52305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1C[C@]2(C)C=C([C@H](C)C[C@@]22NC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]3CCC[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O[C@@H]6C[C@H](OC(=O)C7=CC8=C(N7)NC7=CC=C(Cl)C=C87)[C@H](N)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H]3C=C[C@H]2C[C@@H]1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQAIHFLTXXLZSQ-SLCZIKFWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||