Showing NP-Card for Neoansamycin C (NP0014402)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:34:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoansamycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoansamycin C is found in Streptomyces sp. LZ35. Based on a literature review very few articles have been published on (1S,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-13,20-dihydroxy-8-methoxy-10-methyl-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 NP0014402 (Neoansamycin C)
Mrv1652306242119553D
71 76 0 0 0 0 999 V2000
-5.0926 1.7708 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 1.5064 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3632 0.0133 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0472 -0.5586 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8674 -0.0011 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0901 -0.2845 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.4500 -3.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 -1.4903 -2.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.6110 -1.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0381 -0.9197 -2.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6713 -0.6691 -1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7914 0.1198 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -0.4845 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 0.1694 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -0.1899 1.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9192 -0.6064 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 1.3925 -0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8948 2.3447 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9600 2.2610 0.5790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5178 2.3592 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1590 2.5258 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 3.8000 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 1.3760 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 1.7685 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -0.0689 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1681 -0.4395 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.7428 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2014 -1.8164 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.9101 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -2.8819 1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -4.0768 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 -4.1832 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -3.0986 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -1.9741 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -2.9962 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -4.0483 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 2.7455 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 0.9928 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 1.8039 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 1.9377 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 1.9972 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.2333 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.3874 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.6586 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -0.5336 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.0654 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -2.1456 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -0.0664 -3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 -1.6538 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 0.8897 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.6323 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -1.1406 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 0.2313 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -1.2764 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 1.0715 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.8906 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 3.3689 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.2898 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 3.1991 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 1.4727 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 3.3811 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 4.0544 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.9872 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 4.5528 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.1338 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.3669 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -1.5045 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -1.5414 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -3.6655 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -4.9808 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -5.0836 -0.0359 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 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
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
13 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
27 5 1 0 0 0 0
34 28 1 0 0 0 0
27 9 1 0 0 0 0
9 35 1 1 0 0 0
25 11 1 0 0 0 0
34 11 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
2 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 6 0 0 0
8 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 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
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 6 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 1 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
M END
3D MOL for NP0014402 (Neoansamycin C)
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
-5.0926 1.7708 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 1.5064 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 0.0133 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -0.5586 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -0.0011 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0901 -0.2845 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.4500 -3.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 -1.4903 -2.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.6110 -1.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0381 -0.9197 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 -0.6691 -1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7914 0.1198 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -0.4845 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 0.1694 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -0.1899 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -0.6064 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 1.3925 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 2.3447 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.2610 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.3592 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1590 2.5258 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 3.8000 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 1.3760 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 1.7685 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -0.0689 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1681 -0.4395 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.7428 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2014 -1.8164 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.9101 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -2.8819 1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -4.0768 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 -4.1832 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -3.0986 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -1.9741 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -2.9962 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -4.0483 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 2.7455 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 0.9928 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 1.8039 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 1.9377 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 1.9972 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.2333 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.3874 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.6586 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -0.5336 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.0654 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -2.1456 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -0.0664 -3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 -1.6538 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 0.8897 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.6323 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -1.1406 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 0.2313 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -1.2764 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 1.0715 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.8906 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 3.3689 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.2898 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 3.1991 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 1.4727 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 3.3811 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 4.0544 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.9872 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 4.5528 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.1338 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.3669 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -1.5045 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -1.5414 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -3.6655 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -4.9808 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -5.0836 -0.0359 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 2 0
23 25 1 0
25 26 1 1
25 27 1 0
13 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
27 5 1 0
34 28 1 0
27 9 1 0
9 35 1 1
25 11 1 0
34 11 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 0
2 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 6
8 47 1 0
10 48 1 0
10 49 1 0
15 50 1 0
15 51 1 0
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
19 59 1 0
19 60 1 0
20 61 1 6
22 62 1 0
22 63 1 0
22 64 1 0
26 65 1 0
26 66 1 0
26 67 1 0
27 68 1 1
30 69 1 0
31 70 1 0
32 71 1 0
M END
3D SDF for NP0014402 (Neoansamycin C)
Mrv1652306242119553D
71 76 0 0 0 0 999 V2000
-5.0926 1.7708 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 1.5064 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3632 0.0133 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0472 -0.5586 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8674 -0.0011 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0901 -0.2845 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.4500 -3.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 -1.4903 -2.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.6110 -1.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0381 -0.9197 -2.3886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6713 -0.6691 -1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7914 0.1198 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -0.4845 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 0.1694 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -0.1899 1.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9192 -0.6064 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 1.3925 -0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8948 2.3447 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9600 2.2610 0.5790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5178 2.3592 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1590 2.5258 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 3.8000 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 1.3760 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 1.7685 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -0.0689 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1681 -0.4395 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.7428 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2014 -1.8164 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.9101 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -2.8819 1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -4.0768 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 -4.1832 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -3.0986 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -1.9741 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -2.9962 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -4.0483 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 2.7455 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 0.9928 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 1.8039 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 1.9377 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 1.9972 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.2333 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.3874 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.6586 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -0.5336 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.0654 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -2.1456 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -0.0664 -3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 -1.6538 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 0.8897 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.6323 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -1.1406 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 0.2313 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -1.2764 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 1.0715 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.8906 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 3.3689 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.2898 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 3.1991 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 1.4727 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 3.3811 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 4.0544 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.9872 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 4.5528 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.1338 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.3669 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -1.5045 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -1.5414 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -3.6655 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -4.9808 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -5.0836 -0.0359 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 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
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
13 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
27 5 1 0 0 0 0
34 28 1 0 0 0 0
27 9 1 0 0 0 0
9 35 1 1 0 0 0
25 11 1 0 0 0 0
34 11 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
2 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 6 0 0 0
8 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 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
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 6 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 1 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014402
> <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])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO6/c1-5-7-10-17-23-27(3)25(33)19(35-4)11-8-9-15(6-2)22-20-18(31)13-12-16-21(20)29(27,36-22)14-28(23,24(16)32)30-26(17)34/h12-13,17,19,23,31H,5-11,14H2,1-4H3,(H,30,34)/b22-15-/t17-,19-,23+,27+,28-,29-/m0/s1
> <INCHI_KEY>
TVWLZKQVVVHBBQ-XIKLHGGDSA-N
> <FORMULA>
C29H35NO6
> <MOLECULAR_WEIGHT>
493.6
> <EXACT_MASS>
493.246437851
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
53.15182236078353
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-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>
3.58
> <JCHEM_LOGP>
3.916570533666668
> <ALOGPS_LOGS>
-4.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.156946894953835
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.921602160402783
> <JCHEM_PKA_STRONGEST_BASIC>
-0.637601382437419
> <JCHEM_POLAR_SURFACE_AREA>
101.93
> <JCHEM_REFRACTIVITY>
134.6722
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-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 NP0014402 (Neoansamycin C)
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
-5.0926 1.7708 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 1.5064 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 0.0133 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -0.5586 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -0.0011 -0.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0901 -0.2845 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.4500 -3.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 -1.4903 -2.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.6110 -1.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0381 -0.9197 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 -0.6691 -1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7914 0.1198 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -0.4845 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 0.1694 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -0.1899 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -0.6064 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 1.3925 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 2.3447 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.2610 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.3592 0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1590 2.5258 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 3.8000 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 1.3760 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 1.7685 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -0.0689 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1681 -0.4395 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.7428 -0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2014 -1.8164 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.9101 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -2.8819 1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -4.0768 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 -4.1832 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -3.0986 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -1.9741 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -2.9962 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -4.0483 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 2.7455 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 0.9928 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 1.8039 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3908 1.9377 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 1.9972 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.2333 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.3874 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.6586 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -0.5336 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.0654 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -2.1456 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -0.0664 -3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 -1.6538 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 0.8897 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.6323 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -1.1406 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 0.2313 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -1.2764 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 1.0715 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.8906 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 3.3689 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.2898 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 3.1991 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 1.4727 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 3.3811 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 4.0544 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.9872 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 4.5528 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.1338 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.3669 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -1.5045 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -1.5414 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -3.6655 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -4.9808 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -5.0836 -0.0359 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 2 0
23 25 1 0
25 26 1 1
25 27 1 0
13 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
27 5 1 0
34 28 1 0
27 9 1 0
9 35 1 1
25 11 1 0
34 11 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 0
2 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 6
8 47 1 0
10 48 1 0
10 49 1 0
15 50 1 0
15 51 1 0
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
19 59 1 0
19 60 1 0
20 61 1 6
22 62 1 0
22 63 1 0
22 64 1 0
26 65 1 0
26 66 1 0
26 67 1 0
27 68 1 1
30 69 1 0
31 70 1 0
32 71 1 0
M END
PDB for NP0014402 (Neoansamycin C)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 -5.093 1.771 1.200 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.378 1.506 -0.271 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.363 0.013 -0.496 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.047 -0.559 -0.128 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.867 -0.001 -0.924 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.090 -0.285 -2.389 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.775 0.450 -3.144 0.00 0.00 O+0 HETATM 8 N UNK 0 -2.402 -1.490 -2.724 0.00 0.00 N+0 HETATM 9 C UNK 0 -1.285 -1.611 -1.872 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.038 -0.920 -2.389 0.00 0.00 C+0 HETATM 11 C UNK 0 0.671 -0.669 -1.110 0.00 0.00 C+0 HETATM 12 O UNK 0 1.791 0.120 -1.077 0.00 0.00 O+0 HETATM 13 C UNK 0 2.691 -0.485 -0.157 0.00 0.00 C+0 HETATM 14 C UNK 0 3.738 0.169 0.271 0.00 0.00 C+0 HETATM 15 C UNK 0 4.506 -0.190 1.483 0.00 0.00 C+0 HETATM 16 C UNK 0 5.919 -0.606 1.233 0.00 0.00 C+0 HETATM 17 C UNK 0 4.075 1.393 -0.517 0.00 0.00 C+0 HETATM 18 C UNK 0 2.895 2.345 -0.601 0.00 0.00 C+0 HETATM 19 C UNK 0 1.960 2.261 0.579 0.00 0.00 C+0 HETATM 20 C UNK 0 0.518 2.359 0.305 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.159 2.526 1.544 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.672 3.800 1.701 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.223 1.376 -0.434 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.811 1.769 -1.464 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.419 -0.069 -0.188 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.168 -0.440 1.271 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.610 -0.743 -0.657 0.00 0.00 C+0 HETATM 28 C UNK 0 2.201 -1.816 0.146 0.00 0.00 C+0 HETATM 29 C UNK 0 2.671 -2.910 0.832 0.00 0.00 C+0 HETATM 30 O UNK 0 3.813 -2.882 1.552 0.00 0.00 O+0 HETATM 31 C UNK 0 1.932 -4.077 0.763 0.00 0.00 C+0 HETATM 32 C UNK 0 0.736 -4.183 0.026 0.00 0.00 C+0 HETATM 33 C UNK 0 0.288 -3.099 -0.644 0.00 0.00 C+0 HETATM 34 C UNK 0 1.012 -1.974 -0.566 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.921 -2.996 -1.488 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.490 -4.048 -1.780 0.00 0.00 O+0 HETATM 37 H UNK 0 -5.507 2.745 1.521 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.528 0.993 1.851 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.004 1.804 1.398 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.391 1.938 -0.466 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.605 1.997 -0.860 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.690 -0.233 -1.529 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.186 -0.387 0.153 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.084 -1.659 -0.390 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.863 -0.534 0.950 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.850 1.065 -0.714 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.697 -2.146 -3.471 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.227 -0.066 -3.019 0.00 0.00 H+0 HETATM 49 H UNK 0 0.577 -1.654 -2.984 0.00 0.00 H+0 HETATM 50 H UNK 0 4.666 0.890 1.946 0.00 0.00 H+0 HETATM 51 H UNK 0 3.965 -0.632 2.305 0.00 0.00 H+0 HETATM 52 H UNK 0 6.287 -1.141 2.142 0.00 0.00 H+0 HETATM 53 H UNK 0 6.625 0.231 1.059 0.00 0.00 H+0 HETATM 54 H UNK 0 6.027 -1.276 0.352 0.00 0.00 H+0 HETATM 55 H UNK 0 4.314 1.071 -1.541 0.00 0.00 H+0 HETATM 56 H UNK 0 4.958 1.891 -0.092 0.00 0.00 H+0 HETATM 57 H UNK 0 3.381 3.369 -0.676 0.00 0.00 H+0 HETATM 58 H UNK 0 2.367 2.290 -1.590 0.00 0.00 H+0 HETATM 59 H UNK 0 2.199 3.199 1.192 0.00 0.00 H+0 HETATM 60 H UNK 0 2.325 1.473 1.245 0.00 0.00 H+0 HETATM 61 H UNK 0 0.413 3.381 -0.182 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.416 4.054 0.890 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.045 3.987 2.704 0.00 0.00 H+0 HETATM 64 H UNK 0 0.155 4.553 1.534 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.867 0.134 1.938 0.00 0.00 H+0 HETATM 66 H UNK 0 0.873 -0.367 1.580 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.458 -1.504 1.452 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.909 -1.541 0.104 0.00 0.00 H+0 HETATM 69 H UNK 0 4.184 -3.666 2.066 0.00 0.00 H+0 HETATM 70 H UNK 0 2.249 -4.981 1.286 0.00 0.00 H+0 HETATM 71 H UNK 0 0.157 -5.084 -0.036 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 42 43 CONECT 4 3 5 44 45 CONECT 5 4 6 27 46 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 47 CONECT 9 8 10 27 35 CONECT 10 9 11 48 49 CONECT 11 10 12 25 34 CONECT 12 11 13 CONECT 13 12 14 28 CONECT 14 13 15 17 CONECT 15 14 16 50 51 CONECT 16 15 52 53 54 CONECT 17 14 18 55 56 CONECT 18 17 19 57 58 CONECT 19 18 20 59 60 CONECT 20 19 21 23 61 CONECT 21 20 22 CONECT 22 21 62 63 64 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 26 27 11 CONECT 26 25 65 66 67 CONECT 27 25 5 9 68 CONECT 28 13 29 34 CONECT 29 28 30 31 CONECT 30 29 69 CONECT 31 29 32 70 CONECT 32 31 33 71 CONECT 33 32 34 35 CONECT 34 33 28 11 CONECT 35 33 36 9 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 8 CONECT 48 10 CONECT 49 10 CONECT 50 15 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 26 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 30 CONECT 70 31 CONECT 71 32 MASTER 0 0 0 0 0 0 0 0 71 0 152 0 END SMILES for NP0014402 (Neoansamycin C)[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])[H] INCHI for NP0014402 (Neoansamycin C)InChI=1S/C29H35NO6/c1-5-7-10-17-23-27(3)25(33)19(35-4)11-8-9-15(6-2)22-20-18(31)13-12-16-21(20)29(27,36-22)14-28(23,24(16)32)30-26(17)34/h12-13,17,19,23,31H,5-11,14H2,1-4H3,(H,30,34)/b22-15-/t17-,19-,23+,27+,28-,29-/m0/s1 3D Structure for NP0014402 (Neoansamycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H35NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 493.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 493.24644 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-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)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-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 | CCCC[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/C29H35NO6/c1-5-7-10-17-23-27(3)25(33)19(35-4)11-8-9-15(6-2)22-20-18(31)13-12-16-21(20)29(27,36-22)14-28(23,24(16)32)30-26(17)34/h12-13,17,19,23,31H,5-11,14H2,1-4H3,(H,30,34)/b22-15-/t17-,19-,23+,27+,28-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVWLZKQVVVHBBQ-XIKLHGGDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA020137 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
