Showing NP-Card for Koshikamide B (NP0082030)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:04:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:04:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082030 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Koshikamide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-N-[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-2,5,8,11,14,20,30,33,34a-nonahydroxy-31-{2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]ethyl}-12,18-bis[(C-hydroxycarbonimidoyl)methyl]-9,16,22,26,28,34-hexamethyl-17,24,27-trioxo-3H,3aH,6H,9H,12H,15H,16H,17H,18H,21H,22H,24H,25H,26H,27H,28H,31H,34H,34aH-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]-2-{[(2S)-1-hydroxy-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(1-hydroxy-2-methoxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-3-(C-hydroxycarbonimidoyl)-N-methylpropanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-4-methylpentylidene]amino}butanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Koshikamide B is found in Theonella sp. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2S)-N-[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-2,5,8,11,14,20,30,33,34a-nonahydroxy-31-{2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]ethyl}-12,18-bis[(C-hydroxycarbonimidoyl)methyl]-9,16,22,26,28,34-hexamethyl-17,24,27-trioxo-3H,3aH,6H,9H,12H,15H,16H,17H,18H,21H,22H,24H,25H,26H,27H,28H,31H,34H,34aH-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]-2-{[(2S)-1-hydroxy-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(1-hydroxy-2-methoxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-3-(C-hydroxycarbonimidoyl)-N-methylpropanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-4-methylpentylidene]amino}butanediimidic acid (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082030 (Koshikamide B)
Mrv1652304292205042D
145147 0 0 1 0 999 V2000
2.4315 -10.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 -11.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -10.5705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9868 -10.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4010 -9.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0641 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -8.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -8.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -7.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5935 -6.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -5.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -4.8730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2517 -4.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -2.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -3.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2032 -2.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -2.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.1498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7923 -3.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3201 -4.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 -3.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -5.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9728 -5.8138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0740 -6.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 -7.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 -7.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -8.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4507 -8.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -9.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 -10.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 -10.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6481 -10.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -10.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -11.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -11.0806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2384 -11.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -12.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -11.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 -13.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -13.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 -12.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -14.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8478 -10.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1569 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5823 -8.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7224 -9.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2164 -8.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 -8.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -4.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1379 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8950 -4.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9896 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7467 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4091 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 -2.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5574 -5.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3145 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8728 -4.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9769 -5.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7340 -5.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3964 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1535 -5.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8160 -5.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7213 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6677 -4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2355 -6.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1408 -6.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8033 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7086 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3838 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9925 -5.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0872 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6550 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5603 -6.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4120 -5.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5067 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8442 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0391 -4.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9389 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0745 -6.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9262 -5.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4940 -6.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2511 -6.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3457 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9135 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8189 -7.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6706 -6.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3330 -6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0901 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1847 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9418 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6042 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5096 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7525 -6.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7652 -5.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1028 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2976 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1974 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5350 -3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6296 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3994 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0618 -7.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6423 -7.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9798 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2481 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0052 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5857 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8286 -4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8823 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0306 -7.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4628 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -3.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8864 -6.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -9.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -10.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -11.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -10.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -11.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
1 43 1 0 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
38 51 1 1 0 0 0
35 52 1 0 0 0 0
34 53 1 6 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
30 57 1 1 0 0 0
29 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
87 92 1 6 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
102107 1 0 0 0 0
100108 1 6 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
95114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
92117 1 0 0 0 0
73118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
70121 1 0 0 0 0
69122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
25126 1 6 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
22130 1 0 0 0 0
17131 1 6 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
13135 1 6 0 0 0
9136 1 1 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
136139 1 6 0 0 0
5140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
4143 1 0 0 0 0
4144 1 1 0 0 0
3145 1 1 0 0 0
M END
3D MOL for NP0082030 (Koshikamide B)
RDKit 3D
295297 0 0 0 0 0 0 0 0999 V2000
4.5622 1.7435 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 1.0447 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 0.7650 -2.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2994 -0.1979 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.0849 -3.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5055 -0.3473 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 -0.8616 -4.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.2260 -2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 -0.9576 -1.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0323 -1.8835 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -0.1828 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1549 -1.2081 0.8233 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -1.2795 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -0.4601 2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -2.2917 3.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1616 -2.1660 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -2.3063 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 -1.1643 1.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 -3.4079 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -2.1347 4.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 -3.1591 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 -4.2968 4.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -3.0080 6.6578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1327 -4.2869 7.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -5.1144 7.8872 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4500 -6.4078 8.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -4.6309 9.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 -1.8474 7.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -1.7017 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 -0.7686 7.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -1.0355 7.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 0.5845 7.9742 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 1.3646 7.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7235 2.6519 7.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 1.6710 5.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 1.4098 8.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 1.9998 9.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 1.6299 7.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 0.9215 6.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 2.4812 7.7512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1675 1.5939 8.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 1.0037 9.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 2.0460 8.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 0.8519 8.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 3.8112 8.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 4.3182 9.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 4.8969 7.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 6.0386 7.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 4.8822 5.9324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4560 5.3190 6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
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35187 1 0
35188 1 0
29178 1 0
29179 1 0
29180 1 0
23168 1 6
24169 1 0
24170 1 0
25171 1 6
26172 1 0
26173 1 0
26174 1 0
27175 1 0
27176 1 0
27177 1 0
20167 1 0
15162 1 6
16163 1 0
16164 1 0
18165 1 0
18166 1 0
12161 1 0
11160 1 1
9156 1 1
10157 1 0
10158 1 0
10159 1 0
5155 1 6
3151 1 1
4152 1 0
4153 1 0
4154 1 0
2149 1 0
2150 1 0
1146 1 0
1147 1 0
1148 1 0
145293 1 0
145294 1 0
145295 1 0
140289 1 6
141290 1 0
141291 1 0
141292 1 0
139288 1 0
129282 1 6
130283 1 0
130284 1 0
133285 1 0
135286 1 0
135287 1 0
128281 1 0
124277 1 1
125278 1 0
125279 1 0
125280 1 0
123276 1 0
121275 1 0
118273 1 0
118274 1 0
117272 1 1
116271 1 0
109261 1 6
108260 1 0
104256 1 6
105257 1 0
105258 1 0
105259 1 0
103255 1 0
96250 1 1
97251 1 0
97252 1 0
99253 1 0
99254 1 0
95249 1 0
92247 1 0
92248 1 0
91244 1 0
91245 1 0
91246 1 0
83239 1 1
84240 1 0
84241 1 0
86242 1 0
86243 1 0
82238 1 0
110262 1 6
111263 1 0
111264 1 0
111265 1 0
112266 1 0
112267 1 0
113268 1 0
113269 1 0
113270 1 0
M END
3D SDF for NP0082030 (Koshikamide B)
Mrv1652304292205042D
145147 0 0 1 0 999 V2000
2.4315 -10.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 -11.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -10.5705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9868 -10.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4010 -9.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0641 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -8.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -8.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -7.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5935 -6.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 -5.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -4.8730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2517 -4.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -2.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -3.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2032 -2.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -2.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.1498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7923 -3.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3201 -4.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 -3.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -5.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9728 -5.8138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0740 -6.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 -7.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 -7.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8082 -8.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4507 -8.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -9.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 -10.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 -10.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6481 -10.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -10.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -11.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -11.0806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2384 -11.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -12.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -11.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 -13.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -13.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 -12.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -14.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8478 -10.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1569 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5823 -8.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7224 -9.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2164 -8.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 -8.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -4.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1379 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8950 -4.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9896 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7467 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4091 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 -2.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5574 -5.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3145 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8728 -4.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9769 -5.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7340 -5.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3964 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3018 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1535 -5.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8160 -5.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7213 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6677 -4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2355 -6.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1408 -6.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8033 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7086 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3838 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9925 -5.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0872 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6550 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5603 -6.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4120 -5.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5067 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8442 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0391 -4.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9389 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0745 -6.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9262 -5.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4940 -6.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2511 -6.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3457 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9135 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8189 -7.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6706 -6.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3330 -6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0901 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1847 -5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9418 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6042 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5096 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7525 -6.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7652 -5.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1028 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2976 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1974 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5350 -3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6296 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3994 -7.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0618 -7.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6423 -7.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9798 -7.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2481 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0052 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5857 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8286 -4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8823 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 -6.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0306 -7.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4628 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -3.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8136 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 -1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8864 -6.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -8.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -9.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -10.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -11.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -10.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -11.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
1 43 1 0 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
38 51 1 1 0 0 0
35 52 1 0 0 0 0
34 53 1 6 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
30 57 1 1 0 0 0
29 58 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 1 0 0 0
78 83 1 1 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
87 92 1 6 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 1 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
102107 1 0 0 0 0
100108 1 6 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
95114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
92117 1 0 0 0 0
73118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
70121 1 0 0 0 0
69122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 1 0 0 0 0
25126 1 6 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
22130 1 0 0 0 0
17131 1 6 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
13135 1 6 0 0 0
9136 1 1 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
136139 1 6 0 0 0
5140 1 6 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
4143 1 0 0 0 0
4144 1 1 0 0 0
3145 1 1 0 0 0
M END
> <DATABASE_ID>
NP0082030
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1
> <INCHI_KEY>
DROLLCAFKYBMBA-SDOOQFJRSA-N
> <FORMULA>
C93H150N24O28
> <MOLECULAR_WEIGHT>
2052.363
> <EXACT_MASS>
2051.105140286
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
295
> <JCHEM_AVERAGE_POLARIZABILITY>
209.00432679653932
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylbutanediamide
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
-8.292987608000004
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.156006905099545
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275757443708358
> <JCHEM_POLAR_SURFACE_AREA>
762.58
> <JCHEM_REFRACTIVITY>
511.1320000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-icosahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylsuccinamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082030 (Koshikamide B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 4.539 -20.332 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 4.076 -21.801 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 3.121 -19.732 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.842 -18.874 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.749 -17.789 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.120 -16.517 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.732 -15.104 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.197 -15.579 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.065 -13.601 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.108 -12.061 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.859 -10.541 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.348 -10.149 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.326 -9.096 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 0.470 -7.778 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 1.501 -6.634 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.461 -5.499 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 2.730 -5.707 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 4.113 -5.028 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 5.599 -4.624 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.337 -3.106 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 7.134 -4.507 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 8.664 -4.684 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 10.133 -5.147 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.733 -3.729 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 11.487 -5.880 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 12.679 -6.855 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 13.664 -8.039 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 14.936 -7.171 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 14.408 -9.388 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.883 -10.853 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 15.072 -12.381 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 14.968 -13.917 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 16.488 -14.167 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 14.575 -15.406 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 13.908 -16.794 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 12.990 -18.031 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.134 -19.062 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 11.855 -19.071 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 10.543 -19.878 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 9.102 -20.422 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.507 -21.908 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 7.585 -20.684 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 6.045 -20.653 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 7.701 -22.219 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.089 -22.887 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 10.361 -22.018 0.000 0.00 0.00 O+0 HETATM 47 N UNK 0 9.205 -24.422 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 10.593 -25.090 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 11.865 -24.221 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 10.709 -26.625 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 12.783 -20.301 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.226 -17.591 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.020 -15.939 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.282 -17.456 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.204 -14.954 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.649 -15.486 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.386 -10.519 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 15.821 -8.776 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 17.057 -9.694 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 16.881 -11.223 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 18.471 -9.082 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.647 -7.552 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.060 -6.940 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 21.297 -7.858 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 20.237 -5.410 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 19.707 -9.999 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 21.120 -9.388 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 22.163 -8.254 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 22.357 -10.305 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 23.770 -9.694 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 25.007 -10.611 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 24.830 -12.141 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 26.420 -9.999 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 27.656 -10.917 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 27.480 -12.447 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 29.070 -10.305 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 29.246 -8.776 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 30.306 -11.223 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 30.130 -12.753 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.366 -13.671 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 31.189 -15.201 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.716 -13.365 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 31.719 -10.611 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 31.896 -9.082 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.956 -11.529 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 32.779 -13.059 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 34.369 -10.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.546 -9.388 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 33.309 -8.470 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 31.806 -8.134 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 33.486 -6.940 0.000 0.00 0.00 N+0 HETATM 92 N UNK 0 35.606 -11.835 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 37.019 -11.223 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 37.196 -9.694 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 38.255 -12.141 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 39.669 -11.529 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 39.845 -9.999 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 40.905 -12.447 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 40.729 -13.977 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 42.318 -11.835 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 43.555 -12.753 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 44.968 -12.141 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 45.145 -10.611 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 46.558 -9.999 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 47.795 -10.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 47.618 -12.447 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 46.205 -13.059 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 42.495 -10.305 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 41.259 -9.388 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 39.756 -9.052 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 41.435 -7.858 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 40.199 -6.940 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 40.375 -5.410 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 38.079 -13.671 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 39.315 -14.589 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 36.666 -14.283 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 35.429 -13.365 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 26.597 -8.470 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 28.010 -7.858 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 25.360 -7.552 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 23.947 -8.164 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 22.180 -11.835 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 20.767 -12.447 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 20.590 -13.977 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 19.531 -11.529 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 12.345 -4.601 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 13.882 -4.704 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 14.740 -3.426 0.000 0.00 0.00 O+0 HETATM 129 N UNK 0 14.560 -6.087 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 8.985 -3.178 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 1.923 -4.395 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 2.656 -3.040 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 1.849 -1.729 0.000 0.00 0.00 O+0 HETATM 134 N UNK 0 4.195 -2.997 0.000 0.00 0.00 N+0 HETATM 135 C UNK 0 -1.714 -8.429 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -2.593 -13.790 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -3.521 -12.560 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -5.050 -12.749 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -3.194 -15.208 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -0.621 -18.494 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -0.374 -20.014 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -1.458 -21.107 0.000 0.00 0.00 O+0 HETATM 143 N UNK 0 1.148 -20.249 0.000 0.00 0.00 N+0 HETATM 144 O UNK 0 2.232 -20.363 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 2.388 -21.086 0.000 0.00 0.00 C+0 CONECT 1 2 3 43 CONECT 2 1 CONECT 3 1 4 145 CONECT 4 3 5 143 144 CONECT 5 4 6 140 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 136 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 135 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 131 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 130 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 126 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 58 CONECT 30 29 31 57 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 53 CONECT 35 34 36 52 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 51 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 1 CONECT 44 42 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 38 CONECT 52 35 CONECT 53 34 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 CONECT 57 30 CONECT 58 29 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 66 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 61 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 122 CONECT 70 69 71 121 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 118 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 83 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 CONECT 92 87 93 117 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 114 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 101 108 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 102 CONECT 108 100 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 CONECT 113 112 CONECT 114 95 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 92 CONECT 118 73 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 70 CONECT 122 69 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 25 127 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 CONECT 130 22 CONECT 131 17 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 13 CONECT 136 9 137 139 CONECT 137 136 138 CONECT 138 137 CONECT 139 136 CONECT 140 5 141 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 4 CONECT 144 4 CONECT 145 3 MASTER 0 0 0 0 0 0 0 0 145 0 294 0 END SMILES for NP0082030 (Koshikamide B)CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC INCHI for NP0082030 (Koshikamide B)InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1 3D Structure for NP0082030 (Koshikamide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C93H150N24O28 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2052.3630 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2051.10514 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylbutanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3aS,6R,9S,12S,18S,21S,22R,25S,28R,31R,34S,34aR)-6-[(2R)-butan-2-yl]-25-[(2S)-butan-2-yl]-31-[2-(carbamoylamino)-2-oxoethyl]-12,18-bis(carbamoylmethyl)-34a-hydroxy-9,16,22,26,28,34-hexamethyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-icosahydro-1H-pyrrolo[2,3-m]1-oxa-4,7,10,15,18,21,24,27,30-nonaazacyclotritriacontan-21-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylbutyl]-2-[(2S)-2-[(2R)-2-(2-methoxyacetamido)-N-methyl-3-phenylpropanamido]-N,3-dimethylbutanamido]-N-methylsuccinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)NC(N)=O)NC(=O)[C@@H](C)[C@]2(O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H150N24O28/c1-25-46(10)70-82(132)106-61-40-67(123)110-93(61,143)49(13)76(126)103-56(38-66(122)107-92(98)142)79(129)100-51(15)84(134)117(23)75(48(12)27-3)91(141)145-52(16)71(83(133)105-58(37-64(96)120)85(135)111(17)41-68(124)101-54(35-62(94)118)78(128)99-50(14)77(127)108-70)109-80(130)55(36-63(95)119)104-81(131)59(33-43(4)5)112(18)88(138)73(45(8)9)115(21)90(140)74(47(11)26-2)116(22)87(137)60(39-65(97)121)113(19)89(139)72(44(6)7)114(20)86(136)57(102-69(125)42-144-24)34-53-31-29-28-30-32-53/h28-32,43-52,54-61,70-75,143H,25-27,33-42H2,1-24H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,103,126)(H,104,131)(H,105,133)(H,106,132)(H,108,127)(H,109,130)(H,110,123)(H3,98,107,122,142)/t46-,47-,48+,49-,50+,51-,52-,54+,55+,56-,57-,58+,59+,60+,61+,70-,71+,72+,73+,74+,75+,93-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DROLLCAFKYBMBA-SDOOQFJRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163088314 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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