Showing NP-Card for Neoansamycin A (NP0014400)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:34:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoansamycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoansamycin A is found in Streptomyces sp. LZ35. Based on a literature review very few articles have been published on Neoansamycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014400 (Neoansamycin A)
Mrv1652306242119553D
75 77 0 0 0 0 999 V2000
6.1940 -0.0342 -3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.0661 -2.4184 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0510 1.2008 -1.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8254 1.3401 -0.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6950 0.0815 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5017 0.0691 1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5791 -1.2519 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.0427 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -2.9887 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.0228 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -1.9041 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -2.1210 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 -3.2764 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -4.0560 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -0.9528 -0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0295 -1.2211 -1.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2293 -0.5766 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8480 0.5471 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 0.0261 -1.8497 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9249 -1.1510 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 1.7393 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 2.4477 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 2.0174 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.9823 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 1.8382 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 2.0854 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 2.2246 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 2.2675 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.1690 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 2.2420 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.2039 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 2.3902 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 2.4599 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 2.4829 1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 1.1989 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.9880 3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 2.4074 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 2.4673 4.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 0.8815 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 -0.2267 -4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.9074 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -0.9186 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.2653 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 2.1328 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.0063 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 2.1741 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 1.5781 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -0.8191 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -0.0830 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.2884 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.6396 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -3.3525 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -3.8184 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -2.5141 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -2.1441 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -4.9781 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 -3.4904 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.3620 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -0.2390 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.4343 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.2921 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -0.7466 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -1.4003 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.2491 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 0.8095 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.3087 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 0.8458 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.3394 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.8401 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -2.0331 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 1.7440 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 2.0609 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 2.3107 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 2.4315 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 3.2645 2.1385 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 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
18 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
35 6 1 0 0 0 0
29 23 1 0 0 0 0
37 28 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 50 1 6 0 0 0
7 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
12 55 1 6 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 6 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
32 74 1 0 0 0 0
34 75 1 0 0 0 0
M END
3D MOL for NP0014400 (Neoansamycin A)
RDKit 3D
75 77 0 0 0 0 0 0 0 0999 V2000
6.1940 -0.0342 -3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.0661 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 1.2008 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.3401 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.0815 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 0.0691 1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5791 -1.2519 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.0427 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -2.9887 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.0228 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -1.9041 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -2.1210 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 -3.2764 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -4.0560 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -0.9528 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 -1.2211 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -0.5766 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 0.5471 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 0.0261 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -1.1510 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 1.7393 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 2.4477 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 2.0174 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.9823 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 1.8382 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 2.0854 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 2.2246 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 2.2675 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.1690 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 2.2420 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.2039 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 2.3902 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 2.4599 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 2.4829 1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 1.1989 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.9880 3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 2.4074 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 2.4673 4.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 0.8815 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 -0.2267 -4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.9074 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -0.9186 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.2653 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 2.1328 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.0063 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 2.1741 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 1.5781 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -0.8191 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -0.0830 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.2884 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.6396 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -3.3525 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -3.8184 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -2.5141 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -2.1441 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -4.9781 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 -3.4904 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.3620 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -0.2390 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.4343 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.2921 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -0.7466 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -1.4003 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.2491 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 0.8095 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.3087 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 0.8458 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.3394 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.8401 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -2.0331 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 1.7440 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 2.0609 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 2.3107 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 2.4315 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 3.2645 2.1385 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
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
33 37 1 0
37 38 2 0
35 6 1 0
29 23 1 0
37 28 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
2 43 1 0
3 44 1 0
3 45 1 0
4 46 1 0
4 47 1 0
5 48 1 0
5 49 1 0
6 50 1 6
7 51 1 0
9 52 1 0
9 53 1 0
9 54 1 0
12 55 1 6
14 56 1 0
14 57 1 0
14 58 1 0
15 59 1 0
15 60 1 0
16 61 1 0
16 62 1 0
17 63 1 0
17 64 1 0
18 65 1 6
19 66 1 0
19 67 1 0
20 68 1 0
20 69 1 0
20 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
32 74 1 0
34 75 1 0
M END
3D SDF for NP0014400 (Neoansamycin A)
Mrv1652306242119553D
75 77 0 0 0 0 999 V2000
6.1940 -0.0342 -3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.0661 -2.4184 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0510 1.2008 -1.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8254 1.3401 -0.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6950 0.0815 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5017 0.0691 1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5791 -1.2519 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.0427 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -2.9887 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.0228 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -1.9041 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -2.1210 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 -3.2764 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -4.0560 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -0.9528 -0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0295 -1.2211 -1.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2293 -0.5766 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8480 0.5471 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 0.0261 -1.8497 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9249 -1.1510 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 1.7393 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 2.4477 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 2.0174 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.9823 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 1.8382 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 2.0854 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 2.2246 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 2.2675 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.1690 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 2.2420 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.2039 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 2.3902 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 2.4599 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 2.4829 1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 1.1989 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.9880 3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 2.4074 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 2.4673 4.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 0.8815 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 -0.2267 -4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.9074 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -0.9186 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.2653 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 2.1328 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.0063 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 2.1741 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 1.5781 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -0.8191 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -0.0830 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.2884 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.6396 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -3.3525 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -3.8184 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -2.5141 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -2.1441 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -4.9781 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 -3.4904 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.3620 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -0.2390 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.4343 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.2921 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -0.7466 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -1.4003 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.2491 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 0.8095 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.3087 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 0.8458 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.3394 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.8401 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -2.0331 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 1.7440 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 2.0609 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 2.3107 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 2.4315 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 3.2645 2.1385 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 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
18 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
35 6 1 0 0 0 0
29 23 1 0 0 0 0
37 28 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 50 1 6 0 0 0
7 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
12 55 1 6 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 6 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
32 74 1 0 0 0 0
34 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014400
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C3=C(C([H])=C1[H])C(=O)C(N([H])C(=O)[C@]([H])(\C([H])=C(/C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])C3=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO7/c1-5-7-8-10-19-15-17(3)27(34)24(38-4)12-9-11-18(6-2)28(35)26-22(32)14-13-20-25(26)23(33)16-21(29(20)36)31-30(19)37/h13-16,18-19,24,32H,5-12H2,1-4H3,(H,31,37)/b17-15-/t18-,19+,24+/m1/s1
> <INCHI_KEY>
WIIONYYYOWZGRK-AZJPFOGKSA-N
> <FORMULA>
C30H37NO7
> <MOLECULAR_WEIGHT>
523.626
> <EXACT_MASS>
523.257002535
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
56.36986605589073
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7R,11S,13Z,15S)-7-ethyl-4-hydroxy-11-methoxy-13-methyl-15-pentyl-17-azatricyclo[16.3.1.0^{5,21}]docosa-1(21),2,4,13,18-pentaene-6,12,16,20,22-pentone
> <ALOGPS_LOGP>
4.19
> <JCHEM_LOGP>
5.5166299930000005
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.850615112731065
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.938558579540248
> <JCHEM_PKA_STRONGEST_BASIC>
-4.1695264253862385
> <JCHEM_POLAR_SURFACE_AREA>
126.84
> <JCHEM_REFRACTIVITY>
146.5814
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,11S,13Z,15S)-7-ethyl-4-hydroxy-11-methoxy-13-methyl-15-pentyl-17-azatricyclo[16.3.1.0^{5,21}]docosa-1(21),2,4,13,18-pentaene-6,12,16,20,22-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014400 (Neoansamycin A)
RDKit 3D
75 77 0 0 0 0 0 0 0 0999 V2000
6.1940 -0.0342 -3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.0661 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 1.2008 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.3401 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.0815 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 0.0691 1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5791 -1.2519 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.0427 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -2.9887 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.0228 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -1.9041 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -2.1210 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 -3.2764 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -4.0560 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -0.9528 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 -1.2211 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -0.5766 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 0.5471 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 0.0261 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -1.1510 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 1.7393 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 2.4477 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 2.0174 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.9823 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 1.8382 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 2.0854 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 2.2246 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 2.2675 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 2.1690 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 2.2420 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.2039 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 2.3902 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 2.4599 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 2.4829 1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 1.1989 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.9880 3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 2.4074 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 2.4673 4.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 0.8815 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 -0.2267 -4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.9074 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -0.9186 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.2653 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 2.1328 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 1.0063 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 2.1741 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 1.5781 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -0.8191 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -0.0830 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.2884 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.6396 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -3.3525 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -3.8184 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -2.5141 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -2.1441 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -4.9781 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 -3.4904 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -4.3620 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -0.2390 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.4343 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.2921 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -0.7466 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -1.4003 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.2491 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 0.8095 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 -0.3087 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 0.8458 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -1.3394 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.8401 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -2.0331 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 1.7440 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 2.0609 4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 2.3107 4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 2.4315 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 3.2645 2.1385 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
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
18 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 2 0
33 37 1 0
37 38 2 0
35 6 1 0
29 23 1 0
37 28 1 0
1 39 1 0
1 40 1 0
1 41 1 0
2 42 1 0
2 43 1 0
3 44 1 0
3 45 1 0
4 46 1 0
4 47 1 0
5 48 1 0
5 49 1 0
6 50 1 6
7 51 1 0
9 52 1 0
9 53 1 0
9 54 1 0
12 55 1 6
14 56 1 0
14 57 1 0
14 58 1 0
15 59 1 0
15 60 1 0
16 61 1 0
16 62 1 0
17 63 1 0
17 64 1 0
18 65 1 6
19 66 1 0
19 67 1 0
20 68 1 0
20 69 1 0
20 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
32 74 1 0
34 75 1 0
M END
PDB for NP0014400 (Neoansamycin A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 6.194 -0.034 -3.289 0.00 0.00 C+0 HETATM 2 C UNK 0 4.958 0.066 -2.418 0.00 0.00 C+0 HETATM 3 C UNK 0 5.051 1.201 -1.453 0.00 0.00 C+0 HETATM 4 C UNK 0 3.825 1.340 -0.560 0.00 0.00 C+0 HETATM 5 C UNK 0 3.695 0.082 0.208 0.00 0.00 C+0 HETATM 6 C UNK 0 2.502 0.069 1.191 0.00 0.00 C+0 HETATM 7 C UNK 0 2.579 -1.252 1.821 0.00 0.00 C+0 HETATM 8 C UNK 0 1.582 -2.043 2.171 0.00 0.00 C+0 HETATM 9 C UNK 0 1.821 -2.989 3.345 0.00 0.00 C+0 HETATM 10 C UNK 0 0.328 -2.023 1.490 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.731 -1.904 2.215 0.00 0.00 O+0 HETATM 12 C UNK 0 0.029 -2.121 0.040 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.691 -3.276 -0.261 0.00 0.00 O+0 HETATM 14 C UNK 0 0.007 -4.056 -1.202 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.791 -0.953 -0.433 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.030 -1.221 -1.195 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.229 -0.577 -0.539 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.848 0.547 -1.283 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.198 0.026 -1.850 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.925 -1.151 -2.773 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.236 1.739 -0.409 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.141 2.448 -0.900 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.583 2.017 0.894 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.450 1.982 1.971 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.849 1.838 1.810 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.016 2.085 3.266 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.676 2.225 3.428 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.775 2.268 2.364 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.212 2.169 1.059 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.170 2.242 0.076 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.246 2.204 -1.240 0.00 0.00 O+0 HETATM 32 C UNK 0 0.277 2.390 0.437 0.00 0.00 C+0 HETATM 33 C UNK 0 0.713 2.460 1.675 0.00 0.00 C+0 HETATM 34 N UNK 0 2.148 2.483 1.988 0.00 0.00 N+0 HETATM 35 C UNK 0 2.837 1.199 2.138 0.00 0.00 C+0 HETATM 36 O UNK 0 3.687 0.988 3.007 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.332 2.407 2.697 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.225 2.467 4.011 0.00 0.00 O+0 HETATM 39 H UNK 0 6.817 0.882 -3.255 0.00 0.00 H+0 HETATM 40 H UNK 0 5.869 -0.227 -4.323 0.00 0.00 H+0 HETATM 41 H UNK 0 6.816 -0.907 -2.987 0.00 0.00 H+0 HETATM 42 H UNK 0 4.801 -0.919 -1.980 0.00 0.00 H+0 HETATM 43 H UNK 0 4.061 0.265 -3.073 0.00 0.00 H+0 HETATM 44 H UNK 0 5.272 2.133 -1.983 0.00 0.00 H+0 HETATM 45 H UNK 0 5.904 1.006 -0.762 0.00 0.00 H+0 HETATM 46 H UNK 0 4.037 2.174 0.129 0.00 0.00 H+0 HETATM 47 H UNK 0 2.926 1.578 -1.167 0.00 0.00 H+0 HETATM 48 H UNK 0 3.526 -0.819 -0.415 0.00 0.00 H+0 HETATM 49 H UNK 0 4.585 -0.083 0.820 0.00 0.00 H+0 HETATM 50 H UNK 0 1.614 0.288 0.613 0.00 0.00 H+0 HETATM 51 H UNK 0 3.602 -1.640 2.036 0.00 0.00 H+0 HETATM 52 H UNK 0 0.877 -3.353 3.749 0.00 0.00 H+0 HETATM 53 H UNK 0 2.427 -3.818 2.926 0.00 0.00 H+0 HETATM 54 H UNK 0 2.395 -2.514 4.137 0.00 0.00 H+0 HETATM 55 H UNK 0 0.962 -2.144 -0.556 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.558 -4.978 -1.447 0.00 0.00 H+0 HETATM 57 H UNK 0 0.106 -3.490 -2.169 0.00 0.00 H+0 HETATM 58 H UNK 0 0.995 -4.362 -0.804 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.101 -0.239 -0.924 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.099 -0.434 0.542 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.213 -2.292 -1.417 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.898 -0.747 -2.213 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.975 -1.400 -0.334 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.892 -0.249 0.478 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.277 0.810 -2.152 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.846 -0.309 -1.039 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.705 0.846 -2.395 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.824 -1.339 -3.376 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.083 -0.840 -3.454 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.581 -2.033 -2.234 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.211 1.744 0.892 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.672 2.061 4.119 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.253 2.311 4.437 0.00 0.00 H+0 HETATM 74 H UNK 0 0.848 2.432 -0.561 0.00 0.00 H+0 HETATM 75 H UNK 0 2.871 3.264 2.139 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 42 43 CONECT 3 2 4 44 45 CONECT 4 3 5 46 47 CONECT 5 4 6 48 49 CONECT 6 5 7 35 50 CONECT 7 6 8 51 CONECT 8 7 9 10 CONECT 9 8 52 53 54 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 15 55 CONECT 13 12 14 CONECT 14 13 56 57 58 CONECT 15 12 16 59 60 CONECT 16 15 17 61 62 CONECT 17 16 18 63 64 CONECT 18 17 19 21 65 CONECT 19 18 20 66 67 CONECT 20 19 68 69 70 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 29 CONECT 24 23 25 26 CONECT 25 24 71 CONECT 26 24 27 72 CONECT 27 26 28 73 CONECT 28 27 29 37 CONECT 29 28 30 23 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 74 CONECT 33 32 34 37 CONECT 34 33 35 75 CONECT 35 34 36 6 CONECT 36 35 CONECT 37 33 38 28 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 5 CONECT 50 6 CONECT 51 7 CONECT 52 9 CONECT 53 9 CONECT 54 9 CONECT 55 12 CONECT 56 14 CONECT 57 14 CONECT 58 14 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 16 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 20 CONECT 70 20 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 32 CONECT 75 34 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END SMILES for NP0014400 (Neoansamycin A)[H]OC1=C2C3=C(C([H])=C1[H])C(=O)C(N([H])C(=O)[C@]([H])(\C([H])=C(/C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])C3=O INCHI for NP0014400 (Neoansamycin A)InChI=1S/C30H37NO7/c1-5-7-8-10-19-15-17(3)27(34)24(38-4)12-9-11-18(6-2)28(35)26-22(32)14-13-20-25(26)23(33)16-21(29(20)36)31-30(19)37/h13-16,18-19,24,32H,5-12H2,1-4H3,(H,31,37)/b17-15-/t18-,19+,24+/m1/s1 3D Structure for NP0014400 (Neoansamycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H37NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 523.6260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 523.25700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7R,11S,13Z,15S)-7-ethyl-4-hydroxy-11-methoxy-13-methyl-15-pentyl-17-azatricyclo[16.3.1.0^{5,21}]docosa-1(21),2,4,13,18-pentaene-6,12,16,20,22-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7R,11S,13Z,15S)-7-ethyl-4-hydroxy-11-methoxy-13-methyl-15-pentyl-17-azatricyclo[16.3.1.0^{5,21}]docosa-1(21),2,4,13,18-pentaene-6,12,16,20,22-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H]1\C=C(C)/C(=O)[C@H](CCC[C@@H](CC)C(=O)C2=C(O)C=CC3=C2C(=O)C=C(NC1=O)C3=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H37NO7/c1-5-7-8-10-19-15-17(3)27(34)24(38-4)12-9-11-18(6-2)28(35)26-22(32)14-13-20-25(26)23(33)16-21(29(20)36)31-30(19)37/h13-16,18-19,24,32H,5-12H2,1-4H3,(H,31,37)/b17-15-/t18-,19+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WIIONYYYOWZGRK-AZJPFOGKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139583330 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
