Showing NP-Card for Neoansamycin B (NP0014401)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:34:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoansamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoansamycin B is found in Streptomyces sp. LZ35. Based on a literature review very few articles have been published on (1S,8S,10S,11R,12S,15S)-4-ethyl-13,20-dihydroxy-8-methoxy-10-methyl-12-pentyl-2-oxa-14-azahexacyclo[13.7.1.0¹,¹⁰.0³,²¹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-3,13,17(22),18,20-pentaene-9,16-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014401 (Neoansamycin B)
Mrv1652306242119553D
74 79 0 0 0 0 999 V2000
6.5831 -2.0762 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 -1.0483 -0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6305 -0.2990 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6538 -1.2744 0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3791 -0.8182 0.8644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3153 -0.1674 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7272 1.0953 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.3334 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 2.1107 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 1.7111 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1670 1.7951 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8982 0.8725 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 0.5936 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.7302 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.3339 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 1.1813 -0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 1.3845 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.9104 -1.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1890 -1.7916 -0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1279 -2.0233 -1.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7615 -1.5145 -1.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1194 -2.3403 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -1.7170 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -1.4829 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -2.5326 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -0.3393 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6839 -0.8307 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 0.2021 1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8387 1.3681 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 1.8347 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.6566 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 2.5138 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.7053 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 2.2182 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.5682 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.3544 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 3.0000 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 -2.0574 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -1.8621 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -3.0938 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -1.4664 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -0.2830 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 0.3924 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.2770 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -2.1878 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -1.7497 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.6295 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -0.0397 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -0.8649 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.9228 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.3574 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 2.8279 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 2.2027 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.7600 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 2.2754 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 0.5333 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2058 1.5733 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -1.4038 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -0.6925 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -1.4780 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -2.7868 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -3.1389 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -1.6332 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.5301 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -0.8470 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -2.4774 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -1.5016 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 -0.6690 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -0.3460 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -1.9291 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.0074 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 1.9976 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 2.9132 4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.2307 4.1930 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
14 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 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 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
28 6 1 0 0 0 0
35 29 1 0 0 0 0
28 10 1 0 0 0 0
10 36 1 1 0 0 0
26 12 1 0 0 0 0
35 12 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 6 0 0 0
9 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 6 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 1 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
M END
3D MOL for NP0014401 (Neoansamycin B)
RDKit 3D
74 79 0 0 0 0 0 0 0 0999 V2000
6.5831 -2.0762 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 -1.0483 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6305 -0.2990 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -1.2744 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 -0.8182 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.1674 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7272 1.0953 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.3334 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 2.1107 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 1.7111 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1670 1.7951 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 0.8725 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 0.5936 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.7302 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.3339 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 1.1813 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 1.3845 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.9104 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 -1.7916 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -2.0233 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -1.5145 -1.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1194 -2.3403 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -1.7170 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -1.4829 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -2.5326 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -0.3393 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6839 -0.8307 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 0.2021 1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8387 1.3681 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 1.8347 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.6566 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 2.5138 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.7053 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 2.2182 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.5682 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.3544 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 3.0000 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 -2.0574 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -1.8621 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -3.0938 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -1.4664 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -0.2830 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 0.3924 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.2770 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -2.1878 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -1.7497 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.6295 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -0.0397 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -0.8649 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.9228 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.3574 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 2.8279 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 2.2027 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.7600 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 2.2754 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 0.5333 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2058 1.5733 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -1.4038 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -0.6925 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -1.4780 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -2.7868 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -3.1389 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -1.6332 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.5301 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -0.8470 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -2.4774 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -1.5016 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 -0.6690 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -0.3460 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -1.9291 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.0074 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 1.9976 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 2.9132 4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.2307 4.1930 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 6
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 2 0
24 26 1 0
26 27 1 1
26 28 1 0
14 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
28 6 1 0
35 29 1 0
28 10 1 0
10 36 1 1
26 12 1 0
35 12 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 0
2 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
4 46 1 0
5 47 1 0
5 48 1 0
6 49 1 6
9 50 1 0
11 51 1 0
11 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
17 57 1 0
18 58 1 0
18 59 1 0
19 60 1 0
19 61 1 0
20 62 1 0
20 63 1 0
21 64 1 6
23 65 1 0
23 66 1 0
23 67 1 0
27 68 1 0
27 69 1 0
27 70 1 0
28 71 1 1
31 72 1 0
32 73 1 0
33 74 1 0
M END
3D SDF for NP0014401 (Neoansamycin B)
Mrv1652306242119553D
74 79 0 0 0 0 999 V2000
6.5831 -2.0762 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 -1.0483 -0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6305 -0.2990 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6538 -1.2744 0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3791 -0.8182 0.8644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3153 -0.1674 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7272 1.0953 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.3334 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 2.1107 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 1.7111 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1670 1.7951 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8982 0.8725 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 0.5936 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.7302 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.3339 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 1.1813 -0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 1.3845 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.9104 -1.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1890 -1.7916 -0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1279 -2.0233 -1.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7615 -1.5145 -1.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1194 -2.3403 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -1.7170 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -1.4829 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -2.5326 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -0.3393 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6839 -0.8307 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 0.2021 1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8387 1.3681 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 1.8347 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.6566 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 2.5138 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.7053 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 2.2182 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.5682 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.3544 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 3.0000 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 -2.0574 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -1.8621 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -3.0938 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -1.4664 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -0.2830 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 0.3924 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.2770 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -2.1878 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -1.7497 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.6295 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -0.0397 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -0.8649 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.9228 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.3574 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 2.8279 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 2.2027 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.7600 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 2.2754 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 0.5333 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2058 1.5733 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -1.4038 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -0.6925 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -1.4780 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -2.7868 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -3.1389 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -1.6332 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.5301 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -0.8470 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -2.4774 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -1.5016 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 -0.6690 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -0.3460 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -1.9291 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.0074 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 1.9976 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 2.9132 4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.2307 4.1930 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
14 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 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 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
28 6 1 0 0 0 0
35 29 1 0 0 0 0
28 10 1 0 0 0 0
10 36 1 1 0 0 0
26 12 1 0 0 0 0
35 12 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 6 0 0 0
9 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 6 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 1 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014401
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2\C3=C(C([H])([H])C([H])([H])[H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(=O)[C@@]4(C([H])([H])[H])[C@@]5([H])[C@@]([H])(C(=O)N([H])[C@]55C(=O)C(C([H])=C1[H])=C2[C@@]4(O3)C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-5-7-8-11-18-24-28(3)26(34)20(36-4)12-9-10-16(6-2)23-21-19(32)14-13-17-22(21)30(28,37-23)15-29(24,25(17)33)31-27(18)35/h13-14,18,20,24,32H,5-12,15H2,1-4H3,(H,31,35)/b23-16-/t18-,20-,24+,28+,29-,30-/m0/s1
> <INCHI_KEY>
TVLUPXCVJZZKDZ-RENLGDBXSA-N
> <FORMULA>
C30H37NO6
> <MOLECULAR_WEIGHT>
507.627
> <EXACT_MASS>
507.262087915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
55.77558290489592
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,8S,10S,11R,12S,15S)-4-ethyl-20-hydroxy-8-methoxy-10-methyl-12-pentyl-2-oxa-14-azahexacyclo[13.7.1.0^{1,10}.0^{3,21}.0^{11,15}.0^{17,22}]tricosa-3,17(22),18,20-tetraene-9,13,16-trione
> <ALOGPS_LOGP>
3.96
> <JCHEM_LOGP>
4.361139198666667
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.19146905132574
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.92160536354738
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6376029241714759
> <JCHEM_POLAR_SURFACE_AREA>
101.93
> <JCHEM_REFRACTIVITY>
139.2732
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S,10S,11R,12S,15S)-4-ethyl-20-hydroxy-8-methoxy-10-methyl-12-pentyl-2-oxa-14-azahexacyclo[13.7.1.0^{1,10}.0^{3,21}.0^{11,15}.0^{17,22}]tricosa-3,17(22),18,20-tetraene-9,13,16-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014401 (Neoansamycin B)
RDKit 3D
74 79 0 0 0 0 0 0 0 0999 V2000
6.5831 -2.0762 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 -1.0483 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6305 -0.2990 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -1.2744 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 -0.8182 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -0.1674 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7272 1.0953 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 1.3334 -1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 2.1107 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 1.7111 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1670 1.7951 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 0.8725 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 0.5936 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 0.7302 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.3339 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 1.1813 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 1.3845 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.9104 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 -1.7916 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -2.0233 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -1.5145 -1.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1194 -2.3403 -2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -1.7170 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -1.4829 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -2.5326 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -0.3393 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6839 -0.8307 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 0.2021 1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8387 1.3681 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 1.8347 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.6566 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 2.5138 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.7053 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 2.2182 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.5682 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.3544 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 3.0000 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3381 -2.0574 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -1.8621 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -3.0938 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -1.4664 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -0.2830 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 0.3924 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 0.2770 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -2.1878 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -1.7497 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -1.6295 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -0.0397 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -0.8649 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.9228 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.3574 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 2.8279 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 2.2027 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.7600 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 2.2754 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 0.5333 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2058 1.5733 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -1.4038 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -0.6925 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -1.4780 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -2.7868 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -3.1389 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 -1.6332 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.5301 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -0.8470 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -2.4774 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -1.5016 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 -0.6690 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -0.3460 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -1.9291 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 0.0074 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 1.9976 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 2.9132 4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.2307 4.1930 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 6
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 2 0
24 26 1 0
26 27 1 1
26 28 1 0
14 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
28 6 1 0
35 29 1 0
28 10 1 0
10 36 1 1
26 12 1 0
35 12 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 0
2 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
4 46 1 0
5 47 1 0
5 48 1 0
6 49 1 6
9 50 1 0
11 51 1 0
11 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
17 57 1 0
18 58 1 0
18 59 1 0
19 60 1 0
19 61 1 0
20 62 1 0
20 63 1 0
21 64 1 6
23 65 1 0
23 66 1 0
23 67 1 0
27 68 1 0
27 69 1 0
27 70 1 0
28 71 1 1
31 72 1 0
32 73 1 0
33 74 1 0
M END
PDB for NP0014401 (Neoansamycin B)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 6.583 -2.076 -1.681 0.00 0.00 C+0 HETATM 2 C UNK 0 6.910 -1.048 -0.622 0.00 0.00 C+0 HETATM 3 C UNK 0 5.630 -0.299 -0.197 0.00 0.00 C+0 HETATM 4 C UNK 0 4.654 -1.274 0.350 0.00 0.00 C+0 HETATM 5 C UNK 0 3.379 -0.818 0.864 0.00 0.00 C+0 HETATM 6 C UNK 0 2.315 -0.167 0.065 0.00 0.00 C+0 HETATM 7 C UNK 0 2.727 1.095 -0.553 0.00 0.00 C+0 HETATM 8 O UNK 0 3.250 1.333 -1.692 0.00 0.00 O+0 HETATM 9 N UNK 0 2.405 2.111 0.436 0.00 0.00 N+0 HETATM 10 C UNK 0 1.144 1.711 0.931 0.00 0.00 C+0 HETATM 11 C UNK 0 0.167 1.795 -0.272 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.898 0.873 0.256 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.960 0.594 -0.563 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.185 0.730 0.126 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.311 0.334 -0.398 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.517 1.181 -0.254 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.137 1.385 -1.670 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.344 -0.910 -1.172 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.189 -1.792 -0.776 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.128 -2.023 -1.753 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.762 -1.515 -1.539 0.00 0.00 C+0 HETATM 22 O UNK 0 0.119 -2.340 -2.279 0.00 0.00 O+0 HETATM 23 C UNK 0 0.747 -1.717 -3.316 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.225 -1.483 -0.180 0.00 0.00 C+0 HETATM 25 O UNK 0 0.226 -2.533 0.286 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.146 -0.339 0.740 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.684 -0.831 2.087 0.00 0.00 C+0 HETATM 28 C UNK 0 1.203 0.202 1.041 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.839 1.368 1.415 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.611 1.835 2.444 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.955 1.657 2.506 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.917 2.514 3.453 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.526 2.705 3.421 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.809 2.218 2.381 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.477 1.568 1.420 0.00 0.00 C+0 HETATM 36 C UNK 0 0.642 2.354 2.140 0.00 0.00 C+0 HETATM 37 O UNK 0 1.296 3.000 2.984 0.00 0.00 O+0 HETATM 38 H UNK 0 7.338 -2.057 -2.514 0.00 0.00 H+0 HETATM 39 H UNK 0 5.608 -1.862 -2.158 0.00 0.00 H+0 HETATM 40 H UNK 0 6.626 -3.094 -1.256 0.00 0.00 H+0 HETATM 41 H UNK 0 7.438 -1.466 0.239 0.00 0.00 H+0 HETATM 42 H UNK 0 7.562 -0.283 -1.089 0.00 0.00 H+0 HETATM 43 H UNK 0 5.969 0.392 0.602 0.00 0.00 H+0 HETATM 44 H UNK 0 5.370 0.277 -1.065 0.00 0.00 H+0 HETATM 45 H UNK 0 4.569 -2.188 -0.325 0.00 0.00 H+0 HETATM 46 H UNK 0 5.206 -1.750 1.244 0.00 0.00 H+0 HETATM 47 H UNK 0 2.908 -1.630 1.539 0.00 0.00 H+0 HETATM 48 H UNK 0 3.620 -0.040 1.697 0.00 0.00 H+0 HETATM 49 H UNK 0 1.915 -0.865 -0.721 0.00 0.00 H+0 HETATM 50 H UNK 0 2.980 2.923 0.691 0.00 0.00 H+0 HETATM 51 H UNK 0 0.695 1.357 -1.121 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.178 2.828 -0.408 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.311 2.203 0.142 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.330 0.760 0.339 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.634 2.275 -2.085 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.857 0.533 -2.303 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.206 1.573 -1.577 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.329 -1.404 -1.014 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.235 -0.693 -2.284 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.736 -1.478 0.187 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.665 -2.787 -0.503 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.046 -3.139 -1.935 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.480 -1.633 -2.747 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.643 -0.530 -2.084 0.00 0.00 H+0 HETATM 65 H UNK 0 1.382 -0.847 -3.050 0.00 0.00 H+0 HETATM 66 H UNK 0 1.482 -2.477 -3.717 0.00 0.00 H+0 HETATM 67 H UNK 0 0.086 -1.502 -4.185 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.768 -0.669 2.145 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.154 -0.346 2.937 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.522 -1.929 2.116 0.00 0.00 H+0 HETATM 71 H UNK 0 1.545 0.007 2.082 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.532 1.998 3.258 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.470 2.913 4.300 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.983 3.231 4.193 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 41 42 CONECT 3 2 4 43 44 CONECT 4 3 5 45 46 CONECT 5 4 6 47 48 CONECT 6 5 7 28 49 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 50 CONECT 10 9 11 28 36 CONECT 11 10 12 51 52 CONECT 12 11 13 26 35 CONECT 13 12 14 CONECT 14 13 15 29 CONECT 15 14 16 18 CONECT 16 15 17 53 54 CONECT 17 16 55 56 57 CONECT 18 15 19 58 59 CONECT 19 18 20 60 61 CONECT 20 19 21 62 63 CONECT 21 20 22 24 64 CONECT 22 21 23 CONECT 23 22 65 66 67 CONECT 24 21 25 26 CONECT 25 24 CONECT 26 24 27 28 12 CONECT 27 26 68 69 70 CONECT 28 26 6 10 71 CONECT 29 14 30 35 CONECT 30 29 31 32 CONECT 31 30 72 CONECT 32 30 33 73 CONECT 33 32 34 74 CONECT 34 33 35 36 CONECT 35 34 29 12 CONECT 36 34 37 10 CONECT 37 36 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 4 CONECT 47 5 CONECT 48 5 CONECT 49 6 CONECT 50 9 CONECT 51 11 CONECT 52 11 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 31 CONECT 73 32 CONECT 74 33 MASTER 0 0 0 0 0 0 0 0 74 0 158 0 END SMILES for NP0014401 (Neoansamycin B)[H]OC1=C2\C3=C(C([H])([H])C([H])([H])[H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(=O)[C@@]4(C([H])([H])[H])[C@@]5([H])[C@@]([H])(C(=O)N([H])[C@]55C(=O)C(C([H])=C1[H])=C2[C@@]4(O3)C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0014401 (Neoansamycin B)InChI=1S/C30H37NO6/c1-5-7-8-11-18-24-28(3)26(34)20(36-4)12-9-10-16(6-2)23-21-19(32)14-13-17-22(21)30(28,37-23)15-29(24,25(17)33)31-27(18)35/h13-14,18,20,24,32H,5-12,15H2,1-4H3,(H,31,35)/b23-16-/t18-,20-,24+,28+,29-,30-/m0/s1 3D Structure for NP0014401 (Neoansamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H37NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 507.6270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 507.26209 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,8S,10S,11R,12S,15S)-4-ethyl-20-hydroxy-8-methoxy-10-methyl-12-pentyl-2-oxa-14-azahexacyclo[13.7.1.0^{1,10}.0^{3,21}.0^{11,15}.0^{17,22}]tricosa-3,17(22),18,20-tetraene-9,13,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,8S,10S,11R,12S,15S)-4-ethyl-20-hydroxy-8-methoxy-10-methyl-12-pentyl-2-oxa-14-azahexacyclo[13.7.1.0^{1,10}.0^{3,21}.0^{11,15}.0^{17,22}]tricosa-3,17(22),18,20-tetraene-9,13,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H]1[C@H]2[C@]3(C[C@]45O\C(C6=C(O)C=CC(=C46)C3=O)=C(CC)/CCC[C@H](OC)C(=O)[C@@]25C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H37NO6/c1-5-7-8-11-18-24-28(3)26(34)20(36-4)12-9-10-16(6-2)23-21-19(32)14-13-17-22(21)30(28,37-23)15-29(24,25(17)33)31-27(18)35/h13-14,18,20,24,32H,5-12,15H2,1-4H3,(H,31,35)/b23-16-/t18-,20-,24+,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVLUPXCVJZZKDZ-RENLGDBXSA-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 | NPA014425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
