Showing NP-Card for Dracomicin B (NP0350778)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-03-05 14:48:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-05-14 10:35:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0350778 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3762 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dracomicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0350778 (Dracomicin B)
Mrv2104 06022314552D
124135 0 0 1 0 999 V2000
-0.3319 -2.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -1.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8418 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 -1.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3861 -1.7247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9381 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -3.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 -2.3518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 -0.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 0.6291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8143 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 1.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 4.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 4.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 5.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 6.6616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7207 7.2747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5276 7.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 6.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 7.6177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2998 7.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 8.2308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4038 9.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 9.6285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 9.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 10.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1218 9.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 10.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6120 11.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 11.0262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9980 11.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 12.4240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3570 12.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 12.8655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6375 13.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 12.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 13.6502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2061 14.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 15.0479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1442 15.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 15.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 16.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8003 17.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 16.6171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1864 17.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 18.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4835 18.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 19.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3359 19.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 20.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 20.8276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1457 21.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 22.2426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3662 22.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 23.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 22.1278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3129 22.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 23.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1140 24.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2970 24.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 23.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 24.4226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5649 24.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 25.0727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5491 25.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 26.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2242 26.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 27.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 27.9028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1513 28.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 27.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5174 28.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 27.0230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9410 27.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 26.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 25.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 24.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9151 25.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 21.3629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 21.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 20.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 19.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3945 19.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 18.4564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9044 18.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5454 17.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 16.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2573 16.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 15.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 13.8217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5922 14.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 13.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 10.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8939 10.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 8.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0178 8.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 2.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -2.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 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 2 0 0 0 0
3 8 1 6 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 2 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
13 22 1 0 0 0 0
16 22 1 0 0 0 0
10 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
6 27 1 0 0 0 0
25 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
38 37 1 0 0 0 0
38 39 1 1 0 0 0
37 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
43 41 1 0 0 0 0
43 44 1 6 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
47 46 1 0 0 0 0
47 48 1 1 0 0 0
49 47 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 1 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 1 0 0 0
58 55 1 0 0 0 0
58 59 1 6 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
63 62 1 0 0 0 0
63 64 1 1 0 0 0
65 63 1 0 0 0 0
65 66 1 6 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
69 68 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 6 0 0 0
72 71 1 6 0 0 0
72 73 1 0 0 0 0
74 73 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 1 0 0 0
77 74 1 0 0 0 0
77 78 1 6 0 0 0
79 78 1 1 0 0 0
80 79 1 0 0 0 0
80 81 1 6 0 0 0
79 82 1 0 0 0 0
83 82 1 0 0 0 0
83 84 1 1 0 0 0
85 83 1 0 0 0 0
85 86 1 1 0 0 0
87 86 1 1 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
90 89 1 0 0 0 0
90 91 1 1 0 0 0
92 90 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 88 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 6 0 0 0
96 97 1 0 0 0 0
98 85 1 0 0 0 0
80 98 1 0 0 0 0
98 99 1 1 0 0 0
77100 1 0 0 0 0
100101 1 1 0 0 0
100102 1 0 0 0 0
72102 1 0 0 0 0
103 69 1 0 0 0 0
103104 1 1 0 0 0
103105 1 0 0 0 0
105106 1 6 0 0 0
105107 1 0 0 0 0
67107 1 0 0 0 0
65108 1 0 0 0 0
108 61 1 0 0 0 0
108109 1 1 0 0 0
108110 1 6 0 0 0
58111 1 0 0 0 0
111112 1 1 0 0 0
111113 1 0 0 0 0
53113 1 0 0 0 0
51114 1 0 0 0 0
114 45 1 0 0 0 0
114115 1 6 0 0 0
116 43 1 0 0 0 0
38116 1 0 0 0 0
116117 1 6 0 0 0
35118 1 0 0 0 0
118119 2 0 0 0 0
32119 1 0 0 0 0
31120 1 0 0 0 0
29121 2 0 0 0 0
24122 2 0 0 0 0
9123 2 0 0 0 0
2124 2 0 0 0 0
M END
3D SDF for NP0350778 (Dracomicin B)
Mrv2104 06022314552D
124135 0 0 1 0 999 V2000
-0.3319 -2.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -1.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8418 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 -2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 -1.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3861 -1.7247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9381 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -3.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 -2.3518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 -0.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 0.6291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8143 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 1.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 4.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 4.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 5.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 6.6616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7207 7.2747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5276 7.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 6.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 7.6177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2998 7.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 8.2308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4038 9.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 9.6285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 9.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 10.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1218 9.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 10.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6120 11.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 11.0262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9980 11.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 12.4240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3570 12.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 12.8655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6375 13.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 12.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 13.6502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2061 14.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 15.0479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1442 15.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 15.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 16.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8003 17.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 16.6171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1864 17.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 18.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4835 18.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 19.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3359 19.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 20.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 20.8276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1457 21.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 22.2426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3662 22.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 23.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 22.1278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3129 22.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 23.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1140 24.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2970 24.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 23.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 24.4226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5649 24.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 25.0727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5491 25.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 26.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2242 26.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 27.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 27.9028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1513 28.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 27.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5174 28.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 27.0230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9410 27.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 26.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 25.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 24.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9151 25.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 21.3629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 21.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 20.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 19.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3945 19.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 18.4564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9044 18.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5454 17.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 16.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2573 16.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 15.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 13.8217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5922 14.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 13.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 10.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8939 10.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 8.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0178 8.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 2.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -2.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 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 2 0 0 0 0
3 8 1 6 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 2 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
13 22 1 0 0 0 0
16 22 1 0 0 0 0
10 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
6 27 1 0 0 0 0
25 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
38 37 1 0 0 0 0
38 39 1 1 0 0 0
37 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
43 41 1 0 0 0 0
43 44 1 6 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
47 46 1 0 0 0 0
47 48 1 1 0 0 0
49 47 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 1 0 0 0
53 52 1 6 0 0 0
53 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 1 0 0 0
58 55 1 0 0 0 0
58 59 1 6 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
63 62 1 0 0 0 0
63 64 1 1 0 0 0
65 63 1 0 0 0 0
65 66 1 6 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
69 68 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 6 0 0 0
72 71 1 6 0 0 0
72 73 1 0 0 0 0
74 73 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 1 0 0 0
77 74 1 0 0 0 0
77 78 1 6 0 0 0
79 78 1 1 0 0 0
80 79 1 0 0 0 0
80 81 1 6 0 0 0
79 82 1 0 0 0 0
83 82 1 0 0 0 0
83 84 1 1 0 0 0
85 83 1 0 0 0 0
85 86 1 1 0 0 0
87 86 1 1 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
90 89 1 0 0 0 0
90 91 1 1 0 0 0
92 90 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 88 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 6 0 0 0
96 97 1 0 0 0 0
98 85 1 0 0 0 0
80 98 1 0 0 0 0
98 99 1 1 0 0 0
77100 1 0 0 0 0
100101 1 1 0 0 0
100102 1 0 0 0 0
72102 1 0 0 0 0
103 69 1 0 0 0 0
103104 1 1 0 0 0
103105 1 0 0 0 0
105106 1 6 0 0 0
105107 1 0 0 0 0
67107 1 0 0 0 0
65108 1 0 0 0 0
108 61 1 0 0 0 0
108109 1 1 0 0 0
108110 1 6 0 0 0
58111 1 0 0 0 0
111112 1 1 0 0 0
111113 1 0 0 0 0
53113 1 0 0 0 0
51114 1 0 0 0 0
114 45 1 0 0 0 0
114115 1 6 0 0 0
116 43 1 0 0 0 0
38116 1 0 0 0 0
116117 1 6 0 0 0
35118 1 0 0 0 0
118119 2 0 0 0 0
32119 1 0 0 0 0
31120 1 0 0 0 0
29121 2 0 0 0 0
24122 2 0 0 0 0
9123 2 0 0 0 0
2124 2 0 0 0 0
M END
> <DATABASE_ID>
NP0350778
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CN[C@@]1(C)C[C@H](O[C@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H](C[C@]3(C)N)O[C@@]3(C)C[C@H](O[C@@H]4[C@@H](C)O[C@H](C[C@]4(C)N)O[C@H]4[C@H](C)O[C@H](C[C@]4(C)O)O[C@H]4[C@@H](O)[C@@H](C)O[C@@H](O[C@H]5[C@@H](C)O[C@@H](OC6=CC=C(C=C6)C(\C)=C\C(=O)N[C@H]6CCC(=O)NC[C@H](NC(=O)[C@@H](NC6=O)[C@H](C)C6=CNC7=CC=C(Cl)C=C67)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H](C)[C@@H]3O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C84H127ClN8O31/c1-34(25-53(95)91-50-23-24-52(94)90-33-51(76(106)107)92-75(105)59(93-74(50)104)35(2)48-32-89-49-22-19-45(85)26-47(48)49)44-17-20-46(21-18-44)117-77-63(99)62(98)67(38(5)115-77)122-79-65(101)68(60(96)36(3)114-79)119-56-30-83(14,108)73(43(10)112-56)121-54-27-80(11,86)71(41(8)111-54)120-57-31-84(15,70(103)40(7)110-57)124-58-28-81(12,87)72(42(9)113-58)123-78-64(100)61(97)66(37(4)116-78)118-55-29-82(13,88-16)69(102)39(6)109-55/h17-22,25-26,32,35-43,50-51,54-73,77-79,88-89,96-103,108H,23-24,27-31,33,86-87H2,1-16H3,(H,90,94)(H,91,95)(H,92,105)(H,93,104)(H,106,107)/b34-25+/t35-,36-,37-,38-,39-,40+,41-,42+,43+,50+,51?,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70+,71-,72+,73+,77+,78+,79+,80+,81+,82+,83+,84+/m1/s1
> <INCHI_KEY>
HTTIVJWVJUNWEA-XCWGFAFSSA-N
> <FORMULA>
C84H127ClN8O31
> <MOLECULAR_WEIGHT>
1780.42
> <EXACT_MASS>
1778.829577
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
251
> <JCHEM_AVERAGE_POLARIZABILITY>
185.54126331262637
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S)-9-[(2E)-3-(4-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6R)-4-amino-5-{[(2S,4S,5S,6S)-4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,4S,5S,6R)-5-hydroxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)but-2-enamido]-6-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-5,8,12-trioxo-1,4,7-triazacyclododecane-3-carboxylic acid
> <JCHEM_LOGP>
-1.217968055866583
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.893833321928385
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.323440239444596
> <JCHEM_PKA_STRONGEST_BASIC>
10.0445576769509
> <JCHEM_POLAR_SURFACE_AREA>
563.3100000000003
> <JCHEM_REFRACTIVITY>
429.0610999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S)-9-[(2E)-3-(4-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6R)-4-amino-5-{[(2S,4S,5S,6S)-4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,4S,5S,6R)-5-hydroxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)but-2-enamido]-6-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-5,8,12-trioxo-1,4,7-triazacyclododecane-3-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0350778 (Dracomicin B)HEADER PROTEIN 02-JUN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-JUN-23 0 HETATM 1 O UNK 0 -0.620 -4.868 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.095 -3.403 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.065 -2.259 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.571 -1.939 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.047 -0.474 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.017 0.670 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.493 2.135 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 0.411 -3.724 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 1.917 -4.044 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.948 -2.899 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.454 -3.219 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.484 -2.075 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.930 -4.684 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.025 -5.930 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 4.930 -7.176 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 6.395 -6.700 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.728 -7.470 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.062 -6.700 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.062 -5.160 0.000 0.00 0.00 C+0 HETATM 20 Cl UNK 0 10.396 -4.390 0.000 0.00 0.00 Cl+0 HETATM 21 C UNK 0 7.728 -4.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.395 -5.160 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 2.472 -1.435 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 3.502 -0.290 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.026 1.174 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.520 1.495 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.490 0.350 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 4.057 2.319 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 3.581 3.783 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.611 4.928 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.136 6.393 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.166 7.537 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.690 9.002 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.721 10.146 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.227 9.826 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.257 10.970 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 7.781 12.435 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.812 13.579 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 10.318 13.259 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 6.275 12.755 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 5.799 14.220 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.293 14.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.830 15.364 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 6.354 16.829 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 7.384 17.973 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 8.891 17.653 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 9.921 18.798 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.427 18.477 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.445 20.262 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 10.476 21.407 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 7.939 20.582 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 7.463 22.047 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 8.493 23.191 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.000 22.871 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.030 24.016 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.390 24.739 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 11.978 22.802 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 10.554 25.480 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.585 26.625 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 11.109 28.089 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.603 28.410 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.139 29.234 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 11.663 30.698 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.694 31.843 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 10.157 31.019 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 9.681 32.483 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 10.712 33.628 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.236 35.092 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.266 36.237 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 9.960 37.053 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 11.843 37.665 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 10.895 38.878 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.472 40.306 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.524 41.520 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.884 42.243 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 10.048 42.984 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 8.999 41.305 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 8.051 42.519 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 8.628 43.947 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.679 45.160 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 6.154 44.946 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 10.153 44.161 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 10.730 45.589 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.255 45.803 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.781 46.802 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 10.358 48.230 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 9.410 49.444 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 7.885 49.229 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 9.987 50.872 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 9.039 52.085 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 9.616 53.513 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.514 51.871 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 6.566 53.084 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 6.937 50.443 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.490 50.970 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 5.691 49.538 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 5.852 48.006 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.256 46.588 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 7.308 47.802 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 8.422 39.877 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 6.897 39.663 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 9.370 38.664 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 12.773 35.917 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 13.803 37.061 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 13.249 34.452 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 14.755 34.132 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 12.218 33.307 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 9.127 29.874 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 7.947 30.864 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 7.646 29.450 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 9.048 25.800 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 8.572 27.265 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 8.018 24.656 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 6.908 19.438 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 5.402 19.758 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 8.336 15.044 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 9.367 16.188 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 7.703 8.361 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 6.672 7.217 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 2.629 6.713 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 2.075 4.104 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 5.009 -0.610 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 2.393 -5.508 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 -2.602 -3.083 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 124 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 27 CONECT 7 6 CONECT 8 3 9 CONECT 9 8 10 123 CONECT 10 9 11 23 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 22 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 13 16 CONECT 23 10 24 CONECT 24 23 25 122 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 6 CONECT 28 25 29 CONECT 29 28 30 121 CONECT 30 29 31 CONECT 31 30 32 120 CONECT 32 31 33 119 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 118 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 116 CONECT 39 38 CONECT 40 37 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 116 CONECT 44 43 45 CONECT 45 44 46 114 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 114 CONECT 52 51 53 CONECT 53 52 54 113 CONECT 54 53 55 CONECT 55 54 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 111 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 108 CONECT 62 60 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 108 CONECT 66 65 67 CONECT 67 66 68 107 CONECT 68 67 69 CONECT 69 68 70 71 103 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 102 CONECT 73 72 74 CONECT 74 73 75 76 77 CONECT 75 74 CONECT 76 74 CONECT 77 74 78 100 CONECT 78 77 79 CONECT 79 78 80 82 CONECT 80 79 81 98 CONECT 81 80 CONECT 82 79 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 98 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 94 CONECT 89 87 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 88 95 96 CONECT 95 94 CONECT 96 94 97 CONECT 97 96 CONECT 98 85 80 99 CONECT 99 98 CONECT 100 77 101 102 CONECT 101 100 CONECT 102 100 72 CONECT 103 69 104 105 CONECT 104 103 CONECT 105 103 106 107 CONECT 106 105 CONECT 107 105 67 CONECT 108 65 61 109 110 CONECT 109 108 CONECT 110 108 CONECT 111 58 112 113 CONECT 112 111 CONECT 113 111 53 CONECT 114 51 45 115 CONECT 115 114 CONECT 116 43 38 117 CONECT 117 116 CONECT 118 35 119 CONECT 119 118 32 CONECT 120 31 CONECT 121 29 CONECT 122 24 CONECT 123 9 CONECT 124 2 MASTER 0 0 0 0 0 0 0 0 124 0 270 0 END SMILES for NP0350778 (Dracomicin B)CN[C@@]1(C)C[C@H](O[C@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H](C[C@]3(C)N)O[C@@]3(C)C[C@H](O[C@@H]4[C@@H](C)O[C@H](C[C@]4(C)N)O[C@H]4[C@H](C)O[C@H](C[C@]4(C)O)O[C@H]4[C@@H](O)[C@@H](C)O[C@@H](O[C@H]5[C@@H](C)O[C@@H](OC6=CC=C(C=C6)C(\C)=C\C(=O)N[C@H]6CCC(=O)NC[C@H](NC(=O)[C@@H](NC6=O)[C@H](C)C6=CNC7=CC=C(Cl)C=C67)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H](C)[C@@H]3O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O INCHI for NP0350778 (Dracomicin B)InChI=1S/C84H127ClN8O31/c1-34(25-53(95)91-50-23-24-52(94)90-33-51(76(106)107)92-75(105)59(93-74(50)104)35(2)48-32-89-49-22-19-45(85)26-47(48)49)44-17-20-46(21-18-44)117-77-63(99)62(98)67(38(5)115-77)122-79-65(101)68(60(96)36(3)114-79)119-56-30-83(14,108)73(43(10)112-56)121-54-27-80(11,86)71(41(8)111-54)120-57-31-84(15,70(103)40(7)110-57)124-58-28-81(12,87)72(42(9)113-58)123-78-64(100)61(97)66(37(4)116-78)118-55-29-82(13,88-16)69(102)39(6)109-55/h17-22,25-26,32,35-43,50-51,54-73,77-79,88-89,96-103,108H,23-24,27-31,33,86-87H2,1-16H3,(H,90,94)(H,91,95)(H,92,105)(H,93,104)(H,106,107)/b34-25+/t35-,36-,37-,38-,39-,40+,41-,42+,43+,50+,51?,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70+,71-,72+,73+,77+,78+,79+,80+,81+,82+,83+,84+/m1/s1 3D Structure for NP0350778 (Dracomicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C84H127ClN8O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1780.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1778.82958 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S)-9-[(2E)-3-(4-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6R)-4-amino-5-{[(2S,4S,5S,6S)-4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,4S,5S,6R)-5-hydroxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)but-2-enamido]-6-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-5,8,12-trioxo-1,4,7-triazacyclododecane-3-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S)-9-[(2E)-3-(4-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5S,6S)-5-{[(2S,4S,5S,6R)-4-amino-5-{[(2S,4S,5S,6S)-4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,4S,5S,6R)-5-hydroxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)but-2-enamido]-6-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-5,8,12-trioxo-1,4,7-triazacyclododecane-3-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@]1(C)C[C@H](O[C@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H](C[C@]3(C)N)O[C@@]3(C)C[C@H](O[C@@H]4[C@@H](C)O[C@H](C[C@]4(C)N)O[C@H]4[C@H](C)O[C@H](C[C@]4(C)O)O[C@H]4[C@@H](O)[C@@H](C)O[C@@H](O[C@H]5[C@@H](C)O[C@@H](OC6=CC=C(C=C6)C(\C)=C\C(=O)N[C@H]6CCC(=O)NC[C@H](NC(=O)[C@@H](NC6=O)[C@H](C)C6=CNC7=CC=C(Cl)C=C67)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H](C)[C@@H]3O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H127ClN8O31/c1-34(25-53(95)91-50-23-24-52(94)90-33-51(76(106)107)92-75(105)59(93-74(50)104)35(2)48-32-89-49-22-19-45(85)26-47(48)49)44-17-20-46(21-18-44)117-77-63(99)62(98)67(38(5)115-77)122-79-65(101)68(60(96)36(3)114-79)119-56-30-83(14,108)73(43(10)112-56)121-54-27-80(11,86)71(41(8)111-54)120-57-31-84(15,70(103)40(7)110-57)124-58-28-81(12,87)72(42(9)113-58)123-78-64(100)61(97)66(37(4)116-78)118-55-29-82(13,88-16)69(102)39(6)109-55/h17-22,25-26,32,35-43,50-51,54-73,77-79,88-89,96-103,108H,23-24,27-31,33,86-87H2,1-16H3,(H,90,94)(H,91,95)(H,92,105)(H,93,104)(H,106,107)/b34-25+/t35-,36-,37-,38-,39-,40+,41-,42+,43+,50+,51?,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70+,71-,72+,73+,77+,78+,79+,80+,81+,82+,83+,84+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HTTIVJWVJUNWEA-XCWGFAFSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
