Showing NP-Card for Namalide B (NP0016957)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:48:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016957 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Namalide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL4166112 is also known as namalide b. Namalide B is found in Sphaerospermopsis torques-reginae and Sphaerospermopsis torques-reginae ITEP-024. Based on a literature review very few articles have been published on CHEMBL4166112. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016957 (Namalide B)
Mrv1652307042107233D
86 87 0 0 0 0 999 V2000
8.9271 -1.7652 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 -0.6879 1.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6867 -0.5646 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0418 0.6352 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 0.0161 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4267 0.0146 -1.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.2015 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.5379 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -0.0532 -1.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.3260 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8231 -0.9818 -2.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0268 0.0166 -3.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9935 -0.6247 -4.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3807 -0.4760 -3.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6685 -1.5616 -2.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.4121 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -2.3166 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.2791 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0381 -0.1522 -1.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9934 0.9210 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6185 0.8815 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 1.5892 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 1.5906 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 0.8815 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 0.8392 3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 0.1860 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 0.1783 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.9566 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 1.3216 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.4693 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 0.5432 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6207 0.2187 2.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6561 -0.6226 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.3777 2.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8836 0.5519 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.3143 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.0132 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.9453 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7625 -0.4824 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 -1.1470 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1156 -0.3029 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1556 -2.4498 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 -2.4768 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9624 -1.3526 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -0.8119 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 0.3317 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -1.3974 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.3247 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 0.2559 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 1.2042 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 1.1294 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.2344 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 0.2432 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -0.8648 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.4555 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -1.7742 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.6234 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 0.6983 -3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -0.0739 -4.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -1.6804 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 0.5212 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -0.4027 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -2.5354 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -0.5787 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -1.1179 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 0.0076 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 1.9404 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8387 0.8368 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 2.1673 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 2.1452 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9467 1.5049 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1882 -0.3697 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 -0.3527 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.7370 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -0.3846 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 1.1952 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -1.5395 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -0.0965 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.0068 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -1.3365 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.7184 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.1583 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.5776 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 1.5577 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 2.1588 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8154 -0.9878 -1.8274 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
3 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 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 0 0 0 0
22 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
18 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
5 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
37 10 1 0 0 0 0
27 21 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
2 45 1 0 0 0 0
2 46 1 0 0 0 0
3 47 1 6 0 0 0
4 48 1 0 0 0 0
4 49 1 0 0 0 0
4 50 1 0 0 0 0
5 51 1 1 0 0 0
6 52 1 0 0 0 0
9 53 1 0 0 0 0
10 54 1 1 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 59 1 0 0 0 0
13 60 1 0 0 0 0
14 61 1 0 0 0 0
14 62 1 0 0 0 0
15 63 1 0 0 0 0
18 64 1 1 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
22 69 1 0 0 0 0
23 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
28 74 1 0 0 0 0
31 75 1 6 0 0 0
32 76 1 1 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
41 86 1 0 0 0 0
M END
3D MOL for NP0016957 (Namalide B)
RDKit 3D
86 87 0 0 0 0 0 0 0 0999 V2000
8.9271 -1.7652 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 -0.6879 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6867 -0.5646 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0418 0.6352 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 0.0161 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4267 0.0146 -1.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.2015 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.5379 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -0.0532 -1.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.3260 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8231 -0.9818 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 0.0166 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -0.6247 -4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 -0.4760 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 -1.5616 -2.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.4121 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -2.3166 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.2791 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0381 -0.1522 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 0.9210 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 0.8815 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 1.5892 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 1.5906 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 0.8815 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 0.8392 3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 0.1860 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 0.1783 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.9566 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 1.3216 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.4693 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 0.5432 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6207 0.2187 2.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6561 -0.6226 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.3777 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 0.5519 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.3143 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.0132 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.9453 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7625 -0.4824 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 -1.1470 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1156 -0.3029 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1556 -2.4498 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 -2.4768 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9624 -1.3526 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -0.8119 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 0.3317 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -1.3974 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.3247 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 0.2559 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 1.2042 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 1.1294 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.2344 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 0.2432 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -0.8648 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.4555 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -1.7742 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.6234 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 0.6983 -3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -0.0739 -4.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -1.6804 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 0.5212 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -0.4027 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -2.5354 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -0.5787 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -1.1179 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 0.0076 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 1.9404 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8387 0.8368 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 2.1673 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 2.1452 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9467 1.5049 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1882 -0.3697 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 -0.3527 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.7370 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -0.3846 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 1.1952 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -1.5395 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -0.0965 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.0068 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -1.3365 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.7184 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.1583 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.5776 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 1.5577 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 2.1588 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8154 -0.9878 -1.8274 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
3 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 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
18 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
31 36 1 0
36 37 1 0
37 38 2 0
5 39 1 0
39 40 2 0
39 41 1 0
37 10 1 0
27 21 1 0
1 42 1 0
1 43 1 0
1 44 1 0
2 45 1 0
2 46 1 0
3 47 1 6
4 48 1 0
4 49 1 0
4 50 1 0
5 51 1 1
6 52 1 0
9 53 1 0
10 54 1 1
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
13 59 1 0
13 60 1 0
14 61 1 0
14 62 1 0
15 63 1 0
18 64 1 1
19 65 1 0
19 66 1 0
20 67 1 0
20 68 1 0
22 69 1 0
23 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
28 74 1 0
31 75 1 6
32 76 1 1
33 77 1 0
33 78 1 0
33 79 1 0
34 80 1 0
34 81 1 0
35 82 1 0
35 83 1 0
35 84 1 0
36 85 1 0
41 86 1 0
M END
3D SDF for NP0016957 (Namalide B)
Mrv1652307042107233D
86 87 0 0 0 0 999 V2000
8.9271 -1.7652 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 -0.6879 1.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6867 -0.5646 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0418 0.6352 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 0.0161 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4267 0.0146 -1.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.2015 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.5379 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -0.0532 -1.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.3260 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8231 -0.9818 -2.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0268 0.0166 -3.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9935 -0.6247 -4.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3807 -0.4760 -3.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6685 -1.5616 -2.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.4121 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -2.3166 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.2791 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0381 -0.1522 -1.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9934 0.9210 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6185 0.8815 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 1.5892 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 1.5906 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 0.8815 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 0.8392 3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 0.1860 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 0.1783 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.9566 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 1.3216 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.4693 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 0.5432 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6207 0.2187 2.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6561 -0.6226 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.3777 2.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8836 0.5519 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.3143 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.0132 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.9453 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7625 -0.4824 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 -1.1470 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1156 -0.3029 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1556 -2.4498 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 -2.4768 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9624 -1.3526 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -0.8119 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 0.3317 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -1.3974 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.3247 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 0.2559 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 1.2042 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 1.1294 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.2344 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 0.2432 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -0.8648 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.4555 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -1.7742 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.6234 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 0.6983 -3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -0.0739 -4.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -1.6804 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 0.5212 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -0.4027 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -2.5354 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -0.5787 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -1.1179 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 0.0076 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 1.9404 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8387 0.8368 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 2.1673 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 2.1452 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9467 1.5049 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1882 -0.3697 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 -0.3527 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.7370 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -0.3846 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 1.1952 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -1.5395 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -0.0965 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.0068 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -1.3365 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.7184 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.1583 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.5776 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 1.5577 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 2.1588 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8154 -0.9878 -1.8274 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
3 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 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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 2 0 0 0 0
22 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
18 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
5 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
37 10 1 0 0 0 0
27 21 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
2 45 1 0 0 0 0
2 46 1 0 0 0 0
3 47 1 6 0 0 0
4 48 1 0 0 0 0
4 49 1 0 0 0 0
4 50 1 0 0 0 0
5 51 1 1 0 0 0
6 52 1 0 0 0 0
9 53 1 0 0 0 0
10 54 1 1 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 59 1 0 0 0 0
13 60 1 0 0 0 0
14 61 1 0 0 0 0
14 62 1 0 0 0 0
15 63 1 0 0 0 0
18 64 1 1 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
22 69 1 0 0 0 0
23 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
28 74 1 0 0 0 0
31 75 1 6 0 0 0
32 76 1 1 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
41 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016957
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18-,21-,22+,23+,24+/m1/s1
> <INCHI_KEY>
BEGARHAEPVBWAE-XKTNGNEZSA-N
> <FORMULA>
C29H45N5O7
> <MOLECULAR_WEIGHT>
575.707
> <EXACT_MASS>
575.331898809
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
62.13378902029092
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-2-({[(3S,6S,9R)-6-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridecan-9-yl]carbamoyl}amino)-3-methylpentanoic acid
> <ALOGPS_LOGP>
1.55
> <JCHEM_LOGP>
2.4757244889999983
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.490511357597077
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877653859599862
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002363689
> <JCHEM_POLAR_SURFACE_AREA>
185.95999999999998
> <JCHEM_REFRACTIVITY>
151.19420000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-({[(3S,6S,9R)-6-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridecan-9-yl]carbamoyl}amino)-3-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016957 (Namalide B)
RDKit 3D
86 87 0 0 0 0 0 0 0 0999 V2000
8.9271 -1.7652 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0094 -0.6879 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6867 -0.5646 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0418 0.6352 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 0.0161 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4267 0.0146 -1.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -0.2015 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.5379 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 -0.0532 -1.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.3260 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8231 -0.9818 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 0.0166 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -0.6247 -4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 -0.4760 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 -1.5616 -2.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.4121 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -2.3166 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.2791 -0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0381 -0.1522 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 0.9210 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 0.8815 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 1.5892 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 1.5906 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6872 0.8815 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 0.8392 3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 0.1860 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7615 0.1783 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.9566 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 1.3216 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.4693 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 0.5432 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6207 0.2187 2.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6561 -0.6226 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -0.3777 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 0.5519 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.3143 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.0132 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.9453 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7625 -0.4824 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 -1.1470 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1156 -0.3029 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1556 -2.4498 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 -2.4768 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9624 -1.3526 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -0.8119 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 0.3317 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -1.3974 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.3247 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 0.2559 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 1.2042 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 1.1294 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 0.2344 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 0.2432 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -0.8648 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -1.4555 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -1.7742 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.6234 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 0.6983 -3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -0.0739 -4.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -1.6804 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 0.5212 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -0.4027 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -2.5354 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -0.5787 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -1.1179 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 0.0076 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 1.9404 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8387 0.8368 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 2.1673 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 2.1452 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9467 1.5049 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1882 -0.3697 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2042 -0.3527 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 1.7370 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -0.3846 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 1.1952 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -1.5395 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -0.0965 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -1.0068 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -1.3365 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.7184 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.1583 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.5776 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 1.5577 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 2.1588 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8154 -0.9878 -1.8274 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
3 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 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
18 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
31 36 1 0
36 37 1 0
37 38 2 0
5 39 1 0
39 40 2 0
39 41 1 0
37 10 1 0
27 21 1 0
1 42 1 0
1 43 1 0
1 44 1 0
2 45 1 0
2 46 1 0
3 47 1 6
4 48 1 0
4 49 1 0
4 50 1 0
5 51 1 1
6 52 1 0
9 53 1 0
10 54 1 1
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
13 59 1 0
13 60 1 0
14 61 1 0
14 62 1 0
15 63 1 0
18 64 1 1
19 65 1 0
19 66 1 0
20 67 1 0
20 68 1 0
22 69 1 0
23 70 1 0
25 71 1 0
26 72 1 0
27 73 1 0
28 74 1 0
31 75 1 6
32 76 1 1
33 77 1 0
33 78 1 0
33 79 1 0
34 80 1 0
34 81 1 0
35 82 1 0
35 83 1 0
35 84 1 0
36 85 1 0
41 86 1 0
M END
PDB for NP0016957 (Namalide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.927 -1.765 0.810 0.00 0.00 C+0 HETATM 2 C UNK 0 8.009 -0.688 1.217 0.00 0.00 C+0 HETATM 3 C UNK 0 6.687 -0.565 0.543 0.00 0.00 C+0 HETATM 4 C UNK 0 6.042 0.635 1.361 0.00 0.00 C+0 HETATM 5 C UNK 0 6.726 0.016 -0.879 0.00 0.00 C+0 HETATM 6 N UNK 0 5.427 0.015 -1.474 0.00 0.00 N+0 HETATM 7 C UNK 0 4.145 -0.202 -1.000 0.00 0.00 C+0 HETATM 8 O UNK 0 3.902 -0.538 0.177 0.00 0.00 O+0 HETATM 9 N UNK 0 2.973 -0.053 -1.827 0.00 0.00 N+0 HETATM 10 C UNK 0 1.639 -0.326 -1.266 0.00 0.00 C+0 HETATM 11 C UNK 0 0.823 -0.982 -2.333 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.027 0.017 -3.093 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.994 -0.625 -4.028 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.381 -0.476 -3.384 0.00 0.00 C+0 HETATM 15 N UNK 0 -2.668 -1.562 -2.506 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.034 -1.412 -1.165 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.666 -2.317 -0.329 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.825 -0.279 -0.631 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.038 -0.152 -1.517 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.993 0.921 -1.180 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.619 0.882 0.138 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.010 1.589 1.175 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.533 1.591 2.451 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.687 0.882 2.726 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.268 0.839 3.982 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.276 0.186 1.676 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.761 0.178 0.403 0.00 0.00 C+0 HETATM 28 N UNK 0 -3.126 0.957 -0.502 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.085 1.322 0.366 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.153 2.469 0.953 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.884 0.543 0.704 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.621 0.219 2.116 0.00 0.00 C+0 HETATM 33 C UNK 0 0.656 -0.623 2.280 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.715 -0.378 2.928 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.884 0.552 3.092 0.00 0.00 C+0 HETATM 36 N UNK 0 0.295 1.314 0.212 0.00 0.00 N+0 HETATM 37 C UNK 0 1.054 1.013 -0.902 0.00 0.00 C+0 HETATM 38 O UNK 0 1.315 1.945 -1.746 0.00 0.00 O+0 HETATM 39 C UNK 0 7.763 -0.482 -1.743 0.00 0.00 C+0 HETATM 40 O UNK 0 7.460 -1.147 -2.822 0.00 0.00 O+0 HETATM 41 O UNK 0 9.116 -0.303 -1.520 0.00 0.00 O+0 HETATM 42 H UNK 0 9.156 -2.450 1.725 0.00 0.00 H+0 HETATM 43 H UNK 0 8.581 -2.477 0.054 0.00 0.00 H+0 HETATM 44 H UNK 0 9.962 -1.353 0.623 0.00 0.00 H+0 HETATM 45 H UNK 0 7.784 -0.812 2.318 0.00 0.00 H+0 HETATM 46 H UNK 0 8.493 0.332 1.183 0.00 0.00 H+0 HETATM 47 H UNK 0 6.018 -1.397 0.655 0.00 0.00 H+0 HETATM 48 H UNK 0 5.626 1.325 0.649 0.00 0.00 H+0 HETATM 49 H UNK 0 5.455 0.256 2.179 0.00 0.00 H+0 HETATM 50 H UNK 0 6.902 1.204 1.846 0.00 0.00 H+0 HETATM 51 H UNK 0 6.935 1.129 -0.641 0.00 0.00 H+0 HETATM 52 H UNK 0 5.475 0.234 -2.545 0.00 0.00 H+0 HETATM 53 H UNK 0 3.105 0.243 -2.798 0.00 0.00 H+0 HETATM 54 H UNK 0 1.782 -0.865 -0.341 0.00 0.00 H+0 HETATM 55 H UNK 0 1.503 -1.456 -3.059 0.00 0.00 H+0 HETATM 56 H UNK 0 0.187 -1.774 -1.915 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.536 0.623 -2.295 0.00 0.00 H+0 HETATM 58 H UNK 0 0.633 0.698 -3.624 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.043 -0.074 -4.998 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.777 -1.680 -4.276 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.380 0.521 -2.901 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.097 -0.403 -4.236 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.591 -2.535 -2.924 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.263 -0.579 0.376 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.600 -1.118 -1.531 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.730 0.008 -2.583 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.568 1.940 -1.429 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.839 0.837 -1.925 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.102 2.167 1.012 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.059 2.145 3.266 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.947 1.505 4.269 0.00 0.00 H+0 HETATM 72 H UNK 0 -9.188 -0.370 1.905 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.204 -0.353 -0.417 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.443 1.737 -1.165 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.848 -0.385 0.100 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.326 1.195 2.677 0.00 0.00 H+0 HETATM 77 H UNK 0 0.516 -1.540 1.634 0.00 0.00 H+0 HETATM 78 H UNK 0 1.555 -0.097 1.955 0.00 0.00 H+0 HETATM 79 H UNK 0 0.721 -1.007 3.321 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.053 -1.337 2.424 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.298 -0.718 3.925 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.455 0.158 4.005 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.539 0.578 2.238 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.549 1.558 3.436 0.00 0.00 H+0 HETATM 85 H UNK 0 0.519 2.159 0.799 0.00 0.00 H+0 HETATM 86 H UNK 0 9.815 -0.988 -1.827 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 45 46 CONECT 3 2 4 5 47 CONECT 4 3 48 49 50 CONECT 5 3 6 39 51 CONECT 6 5 7 52 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 53 CONECT 10 9 11 37 54 CONECT 11 10 12 55 56 CONECT 12 11 13 57 58 CONECT 13 12 14 59 60 CONECT 14 13 15 61 62 CONECT 15 14 16 63 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 28 64 CONECT 19 18 20 65 66 CONECT 20 19 21 67 68 CONECT 21 20 22 27 CONECT 22 21 23 69 CONECT 23 22 24 70 CONECT 24 23 25 26 CONECT 25 24 71 CONECT 26 24 27 72 CONECT 27 26 21 73 CONECT 28 18 29 74 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 75 CONECT 32 31 33 34 76 CONECT 33 32 77 78 79 CONECT 34 32 35 80 81 CONECT 35 34 82 83 84 CONECT 36 31 37 85 CONECT 37 36 38 10 CONECT 38 37 CONECT 39 5 40 41 CONECT 40 39 CONECT 41 39 86 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 2 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 4 CONECT 51 5 CONECT 52 6 CONECT 53 9 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 12 CONECT 58 12 CONECT 59 13 CONECT 60 13 CONECT 61 14 CONECT 62 14 CONECT 63 15 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 20 CONECT 68 20 CONECT 69 22 CONECT 70 23 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 28 CONECT 75 31 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 33 CONECT 80 34 CONECT 81 34 CONECT 82 35 CONECT 83 35 CONECT 84 35 CONECT 85 36 CONECT 86 41 MASTER 0 0 0 0 0 0 0 0 86 0 174 0 END SMILES for NP0016957 (Namalide B)[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016957 (Namalide B)InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18-,21-,22+,23+,24+/m1/s1 3D Structure for NP0016957 (Namalide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C29H45N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 575.7070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 575.33190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R)-2-({[(3S,6S,9R)-6-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridecan-9-yl]carbamoyl}amino)-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R)-2-({[(3S,6S,9R)-6-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridecan-9-yl]carbamoyl}amino)-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](NC1=O)[C@H](C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18-,21-,22+,23+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BEGARHAEPVBWAE-XKTNGNEZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA022434 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
