Showing NP-Card for 18-deoxo-18-dihydro-angolamycin (NP0004815)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:13:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004815 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 18-deoxo-18-dihydro-angolamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 18-deoxo-18-dihydro-angolamycin is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004815 (18-deoxo-18-dihydro-angolamycin)
Mrv1652307012117553D
142146 0 0 0 0 999 V2000
1.3688 3.3570 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 3.4767 -0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5692 2.3200 -0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 2.5034 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6619 3.4743 -0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 3.6749 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 3.0460 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 1.9483 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 3.6633 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 3.8069 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 3.3512 1.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9963 4.4512 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 3.1906 2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 2.1591 2.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8312 0.9679 2.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6580 0.8870 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3815 -0.2950 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 -0.5830 -0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5321 -0.2202 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3324 -0.3535 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9092 0.4923 -2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4839 -1.8261 -1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7639 -2.2867 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4993 -2.6488 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9028 -2.7462 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0919 -4.0487 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -1.9493 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6918 -2.0650 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -3.0857 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.2355 2.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4771 -1.5062 2.5232 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0883 -1.3825 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -0.1565 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.7566 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -1.0378 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.1989 -0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5897 -0.5315 -1.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7302 -1.5573 -2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -0.2208 -1.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3982 -1.3342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 1.0795 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 1.2814 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 0.8572 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 2.0228 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9305 1.6808 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9942 1.5077 1.6370 N 0 0 2 0 0 0 0 0 0 0 0 0
5.5968 2.8010 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 1.3853 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 0.5800 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3961 -0.7064 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -1.5153 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8568 -2.1396 1.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2310 -2.7666 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -1.6623 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 -3.5275 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1821 -3.6794 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6833 -4.9322 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 -3.1743 -1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -4.3629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -2.6072 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.4919 -1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2929 -0.2832 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.0335 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 4.0534 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 3.6835 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 2.3358 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 3.6974 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 4.3856 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 2.5913 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9828 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.6083 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 4.5234 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 4.3319 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 4.2655 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.7426 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 4.0623 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 4.3248 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 5.3932 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 4.2107 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.6091 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.9340 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 0.7996 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 0.8114 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3663 1.7248 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 0.1790 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3588 -0.0306 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4653 -0.1920 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 1.3614 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8249 0.9146 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2111 -1.8898 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9070 -2.5889 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4280 -3.6500 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1643 -4.6674 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3241 -3.9631 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9719 -4.5563 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 -2.6380 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -4.0264 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -3.2152 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -3.0843 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.0320 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -1.9928 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -2.2390 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -2.4075 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.8874 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -0.7937 4.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.8222 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -2.2851 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.2893 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -1.5155 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -0.4598 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.6125 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 -1.0043 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -2.2636 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 0.8415 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 0.3776 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 2.5097 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 2.8025 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 2.5883 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 3.5994 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 2.8453 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 2.9722 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8083 2.4249 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 0.9037 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0083 0.8497 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 0.7288 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -1.0308 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 -1.4677 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 -2.9971 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8740 -0.7019 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -1.9030 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4607 -1.5088 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -4.4934 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8771 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 -5.0181 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0350 -2.4576 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6645 -5.2676 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4254 -4.1464 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 -4.6495 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 1.5245 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.1712 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -1.2680 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -0.4555 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 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 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 1 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
49 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
41 3 1 0 0 0 0
63 43 1 0 0 0 0
14 11 1 0 0 0 0
27 18 1 0 0 0 0
60 51 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
2 67 1 0 0 0 0
2 68 1 0 0 0 0
3 69 1 6 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 1 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
9 76 1 0 0 0 0
10 77 1 0 0 0 0
12 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
14 81 1 1 0 0 0
15 82 1 1 0 0 0
16 83 1 0 0 0 0
16 84 1 0 0 0 0
18 85 1 6 0 0 0
20 86 1 1 0 0 0
21 87 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
22 90 1 6 0 0 0
23 91 1 0 0 0 0
24 92 1 6 0 0 0
26 93 1 0 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
27 96 1 1 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 1 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
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62141 1 0 0 0 0
62142 1 0 0 0 0
M END
3D MOL for NP0004815 (18-deoxo-18-dihydro-angolamycin)
RDKit 3D
142146 0 0 0 0 0 0 0 0999 V2000
1.3688 3.3570 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 3.4767 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 2.3200 -0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 2.5034 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 3.4743 -0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 3.6749 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 3.0460 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 1.9483 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 3.6633 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 3.8069 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 3.3512 1.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9963 4.4512 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 3.1906 2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 2.1591 2.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8312 0.9679 2.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6580 0.8870 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3815 -0.2950 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 -0.5830 -0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5321 -0.2202 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3324 -0.3535 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9092 0.4923 -2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4839 -1.8261 -1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7639 -2.2867 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4993 -2.6488 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9028 -2.7462 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0919 -4.0487 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -1.9493 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6918 -2.0650 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -3.0857 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.2355 2.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4771 -1.5062 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -1.3825 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -0.1565 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.7566 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -1.0378 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.1989 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -0.5315 -1.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7302 -1.5573 -2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -0.2208 -1.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3982 -1.3342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 1.0795 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 1.2814 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 0.8572 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 2.0228 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 1.6808 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9942 1.5077 1.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 2.8010 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 1.3853 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 0.5800 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3961 -0.7064 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -1.5153 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8568 -2.1396 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 -2.7666 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -1.6623 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 -3.5275 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1821 -3.6794 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6833 -4.9322 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 -3.1743 -1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -4.3629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -2.6072 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.4919 -1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2929 -0.2832 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.0335 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 4.0534 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 3.6835 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 2.3358 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 3.6974 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 4.3856 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 2.5913 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9828 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.6083 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 4.5234 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 4.3319 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 4.2655 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.7426 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 4.0623 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 4.3248 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 5.3932 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 4.2107 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.6091 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.9340 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 0.7996 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 0.8114 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3663 1.7248 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 0.1790 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3588 -0.0306 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4653 -0.1920 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 1.3614 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8249 0.9146 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2111 -1.8898 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9070 -2.5889 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4280 -3.6500 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1643 -4.6674 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3241 -3.9631 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9719 -4.5563 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 -2.6380 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -4.0264 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -3.2152 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -3.0843 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.0320 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -1.9928 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -2.2390 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -2.4075 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.8874 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -0.7937 4.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.8222 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -2.2851 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.2893 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -1.5155 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -0.4598 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.6125 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 -1.0043 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -2.2636 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 0.8415 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 0.3776 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 2.5097 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 2.8025 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 2.5883 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 3.5994 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 2.8453 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 2.9722 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8083 2.4249 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 0.9037 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0083 0.8497 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 0.7288 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -1.0308 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 -1.4677 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 -2.9971 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8740 -0.7019 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -1.9030 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4607 -1.5088 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -4.4934 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8771 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 -5.0181 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0350 -2.4576 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6645 -5.2676 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4254 -4.1464 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 -4.6495 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 1.5245 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.1712 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -1.2680 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -0.4555 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
15 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 1
53 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
49 61 1 0
61 62 1 0
61 63 1 0
41 3 1 0
63 43 1 0
14 11 1 0
27 18 1 0
60 51 1 0
1 64 1 0
1 65 1 0
1 66 1 0
2 67 1 0
2 68 1 0
3 69 1 6
4 70 1 0
4 71 1 0
5 72 1 1
6 73 1 0
6 74 1 0
6 75 1 0
9 76 1 0
10 77 1 0
12 78 1 0
12 79 1 0
12 80 1 0
14 81 1 1
15 82 1 1
16 83 1 0
16 84 1 0
18 85 1 6
20 86 1 1
21 87 1 0
21 88 1 0
21 89 1 0
22 90 1 6
23 91 1 0
24 92 1 6
26 93 1 0
26 94 1 0
26 95 1 0
27 96 1 1
29 97 1 0
29 98 1 0
29 99 1 0
30100 1 1
31101 1 0
31102 1 0
32103 1 0
32104 1 0
32105 1 0
36106 1 0
36107 1 0
37108 1 6
38109 1 0
39110 1 6
40111 1 0
40112 1 0
40113 1 0
41114 1 1
43115 1 1
44116 1 0
44117 1 0
45118 1 1
47119 1 0
47120 1 0
47121 1 0
48122 1 0
48123 1 0
48124 1 0
49125 1 6
51126 1 6
52127 1 0
52128 1 0
54129 1 0
54130 1 0
54131 1 0
55132 1 0
56133 1 6
57134 1 0
58135 1 6
59136 1 0
59137 1 0
59138 1 0
61139 1 6
62140 1 0
62141 1 0
62142 1 0
M END
3D SDF for NP0004815 (18-deoxo-18-dihydro-angolamycin)
Mrv1652307012117553D
142146 0 0 0 0 999 V2000
1.3688 3.3570 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 3.4767 -0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5692 2.3200 -0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 2.5034 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6619 3.4743 -0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 3.6749 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 3.0460 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 1.9483 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 3.6633 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 3.8069 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 3.3512 1.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9963 4.4512 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 3.1906 2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 2.1591 2.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8312 0.9679 2.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6580 0.8870 0.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3815 -0.2950 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 -0.5830 -0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5321 -0.2202 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3324 -0.3535 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9092 0.4923 -2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4839 -1.8261 -1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7639 -2.2867 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4993 -2.6488 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9028 -2.7462 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0919 -4.0487 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -1.9493 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6918 -2.0650 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -3.0857 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.2355 2.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4771 -1.5062 2.5232 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0883 -1.3825 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -0.1565 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.7566 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -1.0378 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.1989 -0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5897 -0.5315 -1.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7302 -1.5573 -2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -0.2208 -1.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3982 -1.3342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 1.0795 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 1.2814 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 0.8572 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 2.0228 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9305 1.6808 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9942 1.5077 1.6370 N 0 0 2 0 0 0 0 0 0 0 0 0
5.5968 2.8010 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 1.3853 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 0.5800 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3961 -0.7064 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -1.5153 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8568 -2.1396 1.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2310 -2.7666 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -1.6623 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 -3.5275 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1821 -3.6794 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6833 -4.9322 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 -3.1743 -1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -4.3629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -2.6072 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.4919 -1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2929 -0.2832 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.0335 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 4.0534 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 3.6835 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 2.3358 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 3.6974 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 4.3856 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 2.5913 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9828 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.6083 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 4.5234 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 4.3319 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 4.2655 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.7426 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 4.0623 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 4.3248 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 5.3932 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 4.2107 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.6091 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.9340 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 0.7996 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 0.8114 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3663 1.7248 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 0.1790 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3588 -0.0306 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4653 -0.1920 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 1.3614 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8249 0.9146 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2111 -1.8898 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9070 -2.5889 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4280 -3.6500 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1643 -4.6674 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3241 -3.9631 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9719 -4.5563 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 -2.6380 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -4.0264 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -3.2152 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -3.0843 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.0320 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -1.9928 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -2.2390 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -2.4075 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.8874 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -0.7937 4.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.8222 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -2.2851 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.2893 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -1.5155 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -0.4598 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.6125 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 -1.0043 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -2.2636 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 0.8415 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 0.3776 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 2.5097 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 2.8025 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 2.5883 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 3.5994 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 2.8453 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 2.9722 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8083 2.4249 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 0.9037 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0083 0.8497 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 0.7288 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -1.0308 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 -1.4677 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 -2.9971 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8740 -0.7019 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -1.9030 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4607 -1.5088 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -4.4934 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8771 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 -5.0181 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0350 -2.4576 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6645 -5.2676 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4254 -4.1464 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 -4.6495 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 1.5245 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.1712 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -1.2680 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -0.4555 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 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 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 1 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
49 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
41 3 1 0 0 0 0
63 43 1 0 0 0 0
14 11 1 0 0 0 0
27 18 1 0 0 0 0
60 51 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
2 67 1 0 0 0 0
2 68 1 0 0 0 0
3 69 1 6 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 1 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
9 76 1 0 0 0 0
10 77 1 0 0 0 0
12 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
14 81 1 1 0 0 0
15 82 1 1 0 0 0
16 83 1 0 0 0 0
16 84 1 0 0 0 0
18 85 1 6 0 0 0
20 86 1 1 0 0 0
21 87 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
22 90 1 6 0 0 0
23 91 1 0 0 0 0
24 92 1 6 0 0 0
26 93 1 0 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
27 96 1 1 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 1 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
37108 1 6 0 0 0
38109 1 0 0 0 0
39110 1 6 0 0 0
40111 1 0 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
41114 1 1 0 0 0
43115 1 1 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 1 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 6 0 0 0
51126 1 6 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
54129 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 6 0 0 0
57134 1 0 0 0 0
58135 1 6 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004815
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@]2([H])[C@]3([H])O[C@@]3(\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H79NO16/c1-14-28-18-23(3)31(48)16-17-46(9)43(63-46)29(22-56-44-41(55-13)40(54-12)37(51)25(5)59-44)33(15-2)60-34(50)20-32(49)24(4)38(28)61-35-19-30(47(10)11)39(26(6)57-35)62-36-21-45(8,53)42(52)27(7)58-36/h16-17,23-30,32-33,35-44,49,51-53H,14-15,18-22H2,1-13H3/b17-16-/t23-,24+,25+,26-,27-,28-,29+,30-,32+,33-,35-,36+,37+,38-,39+,40+,41-,42+,43+,44-,45-,46-/m1/s1
> <INCHI_KEY>
NFTFJIRKJOGZIX-MSUUIHNZSA-N
> <FORMULA>
C46H79NO16
> <MOLECULAR_WEIGHT>
902.129
> <EXACT_MASS>
901.539885468
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
98.49979860744027
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,3R,7S,8S,9S,10R,12R,14Z,16R)-9-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2-({[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
4.211608487000001
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.342219746903801
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.753475245013611
> <JCHEM_PKA_STRONGEST_BASIC>
8.332503988472684
> <JCHEM_POLAR_SURFACE_AREA>
213.89999999999995
> <JCHEM_REFRACTIVITY>
228.20209999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,7S,8S,9S,10R,12R,14Z,16R)-9-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2-({[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004815 (18-deoxo-18-dihydro-angolamycin)
RDKit 3D
142146 0 0 0 0 0 0 0 0999 V2000
1.3688 3.3570 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 3.4767 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 2.3200 -0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 2.5034 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 3.4743 -0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 3.6749 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 3.0460 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 1.9483 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 3.6633 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 3.8069 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 3.3512 1.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9963 4.4512 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 3.1906 2.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 2.1591 2.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8312 0.9679 2.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6580 0.8870 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3815 -0.2950 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 -0.5830 -0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5321 -0.2202 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3324 -0.3535 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9092 0.4923 -2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4839 -1.8261 -1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7639 -2.2867 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4993 -2.6488 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9028 -2.7462 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0919 -4.0487 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 -1.9493 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6918 -2.0650 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -3.0857 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.2355 2.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4771 -1.5062 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -1.3825 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -0.1565 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.7566 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -1.0378 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.1989 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -0.5315 -1.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7302 -1.5573 -2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -0.2208 -1.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3982 -1.3342 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 1.0795 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 1.2814 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 0.8572 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5262 2.0228 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 1.6808 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9942 1.5077 1.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 2.8010 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4079 1.3853 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 0.5800 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3961 -0.7064 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -1.5153 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8568 -2.1396 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 -2.7666 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2623 -1.6623 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 -3.5275 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1821 -3.6794 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6833 -4.9322 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 -3.1743 -1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1084 -4.3629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -2.6072 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.4919 -1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2929 -0.2832 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.0335 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 4.0534 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 3.6835 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 2.3358 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 3.6974 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 4.3856 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 2.5913 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 2.9828 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.6083 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 4.5234 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 4.3319 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 4.2655 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.7426 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 4.0623 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 4.3248 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 5.3932 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 4.2107 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.6091 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.9340 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 0.7996 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 0.8114 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3663 1.7248 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 0.1790 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3588 -0.0306 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4653 -0.1920 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 1.3614 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8249 0.9146 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2111 -1.8898 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9070 -2.5889 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4280 -3.6500 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1643 -4.6674 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3241 -3.9631 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9719 -4.5563 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 -2.6380 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 -4.0264 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -3.2152 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -3.0843 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.0320 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -1.9928 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -2.2390 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -2.4075 4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.8874 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -0.7937 4.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.8222 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -2.2851 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.2893 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -1.5155 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -0.4598 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.6125 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 -1.0043 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -2.2636 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 0.8415 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 0.3776 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 2.5097 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 2.8025 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 2.5883 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 3.5994 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 2.8453 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 2.9722 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8083 2.4249 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5064 0.9037 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0083 0.8497 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 0.7288 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -1.0308 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 -1.4677 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 -2.9971 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8740 -0.7019 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -1.9030 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4607 -1.5088 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3929 -4.4934 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 -3.8771 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 -5.0181 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0350 -2.4576 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6645 -5.2676 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4254 -4.1464 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 -4.6495 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 1.5245 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.1712 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -1.2680 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -0.4555 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
15 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 1
53 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
49 61 1 0
61 62 1 0
61 63 1 0
41 3 1 0
63 43 1 0
14 11 1 0
27 18 1 0
60 51 1 0
1 64 1 0
1 65 1 0
1 66 1 0
2 67 1 0
2 68 1 0
3 69 1 6
4 70 1 0
4 71 1 0
5 72 1 1
6 73 1 0
6 74 1 0
6 75 1 0
9 76 1 0
10 77 1 0
12 78 1 0
12 79 1 0
12 80 1 0
14 81 1 1
15 82 1 1
16 83 1 0
16 84 1 0
18 85 1 6
20 86 1 1
21 87 1 0
21 88 1 0
21 89 1 0
22 90 1 6
23 91 1 0
24 92 1 6
26 93 1 0
26 94 1 0
26 95 1 0
27 96 1 1
29 97 1 0
29 98 1 0
29 99 1 0
30100 1 1
31101 1 0
31102 1 0
32103 1 0
32104 1 0
32105 1 0
36106 1 0
36107 1 0
37108 1 6
38109 1 0
39110 1 6
40111 1 0
40112 1 0
40113 1 0
41114 1 1
43115 1 1
44116 1 0
44117 1 0
45118 1 1
47119 1 0
47120 1 0
47121 1 0
48122 1 0
48123 1 0
48124 1 0
49125 1 6
51126 1 6
52127 1 0
52128 1 0
54129 1 0
54130 1 0
54131 1 0
55132 1 0
56133 1 6
57134 1 0
58135 1 6
59136 1 0
59137 1 0
59138 1 0
61139 1 6
62140 1 0
62141 1 0
62142 1 0
M END
PDB for NP0004815 (18-deoxo-18-dihydro-angolamycin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.369 3.357 1.342 0.00 0.00 C+0 HETATM 2 C UNK 0 1.367 3.477 -0.152 0.00 0.00 C+0 HETATM 3 C UNK 0 0.569 2.320 -0.820 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.796 2.503 -0.230 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.662 3.474 -0.988 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.146 3.675 -2.437 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.060 3.046 -1.145 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.176 1.948 -1.809 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.274 3.663 -0.685 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.666 3.807 0.560 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.922 3.351 1.721 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.996 4.451 2.282 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.900 3.191 2.860 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.002 2.159 2.308 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.831 0.968 2.089 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.658 0.887 0.841 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.381 -0.295 0.939 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.202 -0.583 -0.156 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.532 -0.220 0.187 0.00 0.00 O+0 HETATM 20 C UNK 0 -9.332 -0.354 -0.907 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.909 0.492 -2.064 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.484 -1.826 -1.300 0.00 0.00 C+0 HETATM 23 O UNK 0 -10.764 -2.287 -1.144 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.499 -2.649 -0.517 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.903 -2.746 0.780 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.092 -4.049 1.219 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.127 -1.949 -0.663 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.692 -2.065 -1.958 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.763 -3.086 -2.135 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.837 -0.236 2.124 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.477 -1.506 2.523 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.088 -1.383 3.926 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.109 -0.157 1.001 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.711 -0.757 -0.113 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.354 -1.038 -1.164 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.261 -1.199 -0.212 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.590 -0.532 -1.420 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.730 -1.557 -2.422 0.00 0.00 O+0 HETATM 39 C UNK 0 0.816 -0.221 -1.241 0.00 0.00 C+0 HETATM 40 C UNK 0 1.398 -1.334 -0.336 0.00 0.00 C+0 HETATM 41 C UNK 0 1.303 1.079 -0.682 0.00 0.00 C+0 HETATM 42 O UNK 0 2.567 1.281 -1.306 0.00 0.00 O+0 HETATM 43 C UNK 0 3.673 0.857 -0.657 0.00 0.00 C+0 HETATM 44 C UNK 0 4.526 2.023 -0.255 0.00 0.00 C+0 HETATM 45 C UNK 0 5.931 1.681 0.190 0.00 0.00 C+0 HETATM 46 N UNK 0 5.994 1.508 1.637 0.00 0.00 N+0 HETATM 47 C UNK 0 5.597 2.801 2.223 0.00 0.00 C+0 HETATM 48 C UNK 0 7.408 1.385 1.979 0.00 0.00 C+0 HETATM 49 C UNK 0 6.523 0.580 -0.595 0.00 0.00 C+0 HETATM 50 O UNK 0 6.396 -0.706 -0.079 0.00 0.00 O+0 HETATM 51 C UNK 0 7.485 -1.515 -0.232 0.00 0.00 C+0 HETATM 52 C UNK 0 7.857 -2.140 1.078 0.00 0.00 C+0 HETATM 53 C UNK 0 9.231 -2.767 0.897 0.00 0.00 C+0 HETATM 54 C UNK 0 10.262 -1.662 0.761 0.00 0.00 C+0 HETATM 55 O UNK 0 9.472 -3.527 2.058 0.00 0.00 O+0 HETATM 56 C UNK 0 9.182 -3.679 -0.280 0.00 0.00 C+0 HETATM 57 O UNK 0 8.683 -4.932 0.144 0.00 0.00 O+0 HETATM 58 C UNK 0 8.397 -3.174 -1.448 0.00 0.00 C+0 HETATM 59 C UNK 0 8.108 -4.363 -2.366 0.00 0.00 C+0 HETATM 60 O UNK 0 7.188 -2.607 -1.093 0.00 0.00 O+0 HETATM 61 C UNK 0 5.609 0.492 -1.862 0.00 0.00 C+0 HETATM 62 C UNK 0 6.293 -0.283 -2.956 0.00 0.00 C+0 HETATM 63 O UNK 0 4.394 -0.034 -1.484 0.00 0.00 O+0 HETATM 64 H UNK 0 0.622 4.053 1.835 0.00 0.00 H+0 HETATM 65 H UNK 0 2.332 3.684 1.802 0.00 0.00 H+0 HETATM 66 H UNK 0 1.060 2.336 1.672 0.00 0.00 H+0 HETATM 67 H UNK 0 2.297 3.697 -0.637 0.00 0.00 H+0 HETATM 68 H UNK 0 0.716 4.386 -0.361 0.00 0.00 H+0 HETATM 69 H UNK 0 0.569 2.591 -1.921 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.715 2.983 0.814 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.362 1.608 -0.005 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.567 4.523 -0.573 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.288 4.332 -2.494 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.995 4.266 -2.908 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.121 2.743 -3.000 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.003 4.062 -1.441 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.629 4.325 0.718 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.618 5.393 2.393 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.708 4.211 3.323 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.098 4.609 1.723 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.227 1.934 3.127 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.497 0.800 2.951 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.058 0.811 -0.084 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.366 1.725 0.852 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.942 0.179 -0.919 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.359 -0.031 -0.609 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.465 -0.192 -2.828 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.291 1.361 -1.827 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.825 0.915 -2.582 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.211 -1.890 -2.372 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.907 -2.589 -0.218 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.428 -3.650 -0.975 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.164 -4.667 1.156 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.324 -3.963 2.316 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.972 -4.556 0.772 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.471 -2.638 -0.053 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.338 -4.026 -1.861 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.411 -3.215 -3.152 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.926 -3.084 -1.440 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.142 0.032 3.001 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.149 -1.993 1.832 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.630 -2.239 2.680 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.153 -2.408 4.359 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.081 -0.887 3.894 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.442 -0.794 4.603 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.711 -0.822 0.672 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.192 -2.285 -0.225 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.139 0.289 -1.855 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.683 -1.516 -2.722 0.00 0.00 H+0 HETATM 110 H UNK 0 1.325 -0.460 -2.235 0.00 0.00 H+0 HETATM 111 H UNK 0 2.417 -1.613 -0.647 0.00 0.00 H+0 HETATM 112 H UNK 0 1.452 -1.004 0.721 0.00 0.00 H+0 HETATM 113 H UNK 0 0.801 -2.264 -0.459 0.00 0.00 H+0 HETATM 114 H UNK 0 1.552 0.842 0.368 0.00 0.00 H+0 HETATM 115 H UNK 0 3.353 0.378 0.298 0.00 0.00 H+0 HETATM 116 H UNK 0 3.973 2.510 0.615 0.00 0.00 H+0 HETATM 117 H UNK 0 4.498 2.803 -1.037 0.00 0.00 H+0 HETATM 118 H UNK 0 6.551 2.588 -0.006 0.00 0.00 H+0 HETATM 119 H UNK 0 5.797 3.599 1.485 0.00 0.00 H+0 HETATM 120 H UNK 0 4.548 2.845 2.509 0.00 0.00 H+0 HETATM 121 H UNK 0 6.205 2.972 3.157 0.00 0.00 H+0 HETATM 122 H UNK 0 7.808 2.425 2.131 0.00 0.00 H+0 HETATM 123 H UNK 0 7.506 0.904 2.984 0.00 0.00 H+0 HETATM 124 H UNK 0 8.008 0.850 1.249 0.00 0.00 H+0 HETATM 125 H UNK 0 7.519 0.729 -0.998 0.00 0.00 H+0 HETATM 126 H UNK 0 8.359 -1.031 -0.677 0.00 0.00 H+0 HETATM 127 H UNK 0 7.816 -1.468 1.937 0.00 0.00 H+0 HETATM 128 H UNK 0 7.142 -2.997 1.229 0.00 0.00 H+0 HETATM 129 H UNK 0 9.874 -0.702 1.172 0.00 0.00 H+0 HETATM 130 H UNK 0 11.198 -1.903 1.332 0.00 0.00 H+0 HETATM 131 H UNK 0 10.461 -1.509 -0.309 0.00 0.00 H+0 HETATM 132 H UNK 0 9.393 -4.493 1.871 0.00 0.00 H+0 HETATM 133 H UNK 0 10.221 -3.877 -0.623 0.00 0.00 H+0 HETATM 134 H UNK 0 7.717 -5.018 -0.073 0.00 0.00 H+0 HETATM 135 H UNK 0 9.035 -2.458 -2.037 0.00 0.00 H+0 HETATM 136 H UNK 0 8.665 -5.268 -2.048 0.00 0.00 H+0 HETATM 137 H UNK 0 8.425 -4.146 -3.413 0.00 0.00 H+0 HETATM 138 H UNK 0 7.022 -4.649 -2.335 0.00 0.00 H+0 HETATM 139 H UNK 0 5.479 1.525 -2.193 0.00 0.00 H+0 HETATM 140 H UNK 0 6.114 0.171 -3.965 0.00 0.00 H+0 HETATM 141 H UNK 0 5.738 -1.268 -3.008 0.00 0.00 H+0 HETATM 142 H UNK 0 7.368 -0.456 -2.785 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 67 68 CONECT 3 2 4 41 69 CONECT 4 3 5 70 71 CONECT 5 4 6 7 72 CONECT 6 5 73 74 75 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 76 CONECT 10 9 11 77 CONECT 11 10 12 13 14 CONECT 12 11 78 79 80 CONECT 13 11 14 CONECT 14 13 15 11 81 CONECT 15 14 16 30 82 CONECT 16 15 17 83 84 CONECT 17 16 18 CONECT 18 17 19 27 85 CONECT 19 18 20 CONECT 20 19 21 22 86 CONECT 21 20 87 88 89 CONECT 22 20 23 24 90 CONECT 23 22 91 CONECT 24 22 25 27 92 CONECT 25 24 26 CONECT 26 25 93 94 95 CONECT 27 24 28 18 96 CONECT 28 27 29 CONECT 29 28 97 98 99 CONECT 30 15 31 33 100 CONECT 31 30 32 101 102 CONECT 32 31 103 104 105 CONECT 33 30 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 106 107 CONECT 37 36 38 39 108 CONECT 38 37 109 CONECT 39 37 40 41 110 CONECT 40 39 111 112 113 CONECT 41 39 42 3 114 CONECT 42 41 43 CONECT 43 42 44 63 115 CONECT 44 43 45 116 117 CONECT 45 44 46 49 118 CONECT 46 45 47 48 CONECT 47 46 119 120 121 CONECT 48 46 122 123 124 CONECT 49 45 50 61 125 CONECT 50 49 51 CONECT 51 50 52 60 126 CONECT 52 51 53 127 128 CONECT 53 52 54 55 56 CONECT 54 53 129 130 131 CONECT 55 53 132 CONECT 56 53 57 58 133 CONECT 57 56 134 CONECT 58 56 59 60 135 CONECT 59 58 136 137 138 CONECT 60 58 51 CONECT 61 49 62 63 139 CONECT 62 61 140 141 142 CONECT 63 61 43 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 2 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 6 CONECT 74 6 CONECT 75 6 CONECT 76 9 CONECT 77 10 CONECT 78 12 CONECT 79 12 CONECT 80 12 CONECT 81 14 CONECT 82 15 CONECT 83 16 CONECT 84 16 CONECT 85 18 CONECT 86 20 CONECT 87 21 CONECT 88 21 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 26 CONECT 94 26 CONECT 95 26 CONECT 96 27 CONECT 97 29 CONECT 98 29 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 31 CONECT 103 32 CONECT 104 32 CONECT 105 32 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 38 CONECT 110 39 CONECT 111 40 CONECT 112 40 CONECT 113 40 CONECT 114 41 CONECT 115 43 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 47 CONECT 120 47 CONECT 121 47 CONECT 122 48 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 54 CONECT 130 54 CONECT 131 54 CONECT 132 55 CONECT 133 56 CONECT 134 57 CONECT 135 58 CONECT 136 59 CONECT 137 59 CONECT 138 59 CONECT 139 61 CONECT 140 62 CONECT 141 62 CONECT 142 62 MASTER 0 0 0 0 0 0 0 0 142 0 292 0 END SMILES for NP0004815 (18-deoxo-18-dihydro-angolamycin)[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@]2([H])[C@]3([H])O[C@@]3(\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0004815 (18-deoxo-18-dihydro-angolamycin)InChI=1S/C46H79NO16/c1-14-28-18-23(3)31(48)16-17-46(9)43(63-46)29(22-56-44-41(55-13)40(54-12)37(51)25(5)59-44)33(15-2)60-34(50)20-32(49)24(4)38(28)61-35-19-30(47(10)11)39(26(6)57-35)62-36-21-45(8,53)42(52)27(7)58-36/h16-17,23-30,32-33,35-44,49,51-53H,14-15,18-22H2,1-13H3/b17-16-/t23-,24+,25+,26-,27-,28-,29+,30-,32+,33-,35-,36+,37+,38-,39+,40+,41-,42+,43+,44-,45-,46-/m1/s1 3D Structure for NP0004815 (18-deoxo-18-dihydro-angolamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H79NO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 902.1290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 901.53989 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,3R,7S,8S,9S,10R,12R,14Z,16R)-9-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2-({[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,3R,7S,8S,9S,10R,12R,14Z,16R)-9-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2-({[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1CC(C)C(=O)\C=C/C2(C)OC2C(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1CC(C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1)N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H79NO16/c1-14-28-18-23(3)31(48)16-17-46(9)43(63-46)29(22-56-44-41(55-13)40(54-12)37(51)25(5)59-44)33(15-2)60-34(50)20-32(49)24(4)38(28)61-35-19-30(47(10)11)39(26(6)57-35)62-36-21-45(8,53)42(52)27(7)58-36/h16-17,23-30,32-33,35-44,49,51-53H,14-15,18-22H2,1-13H3/b17-16- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFTFJIRKJOGZIX-MSUUIHNZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
