Showing NP-Card for (-)-Tolaasin D (NP0079346)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 00:22:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 00:22:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0079346 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Tolaasin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-9-(2-hydroxyethyl)-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-2-({[(2R)-1-[(2Z)-2-{[(3S)-1,3-dihydroxyoctylidene]amino}but-2-enoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}pentanediimidic 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. (-)-Tolaasin D is found in Pseudomonas tolaasii. Based on a literature review very few articles have been published on (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-9-(2-hydroxyethyl)-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-2-({[(2R)-1-[(2Z)-2-{[(3S)-1,3-dihydroxyoctylidene]amino}but-2-enoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0079346 ((-)-Tolaasin D)
Mrv1652304292202222D
140141 0 0 1 0 999 V2000
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7197 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8631 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6246 -3.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8795 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7045 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9595 -3.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.7441 -3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9156 -4.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3572 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1856 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7987 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1418 -3.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.7549 -3.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5834 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5395 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1526 -2.7488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.9372 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5503 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3349 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9480 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7327 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9811 -1.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -12.3750 0.0000 O 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 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
17 26 1 6 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 2 0 0 0 0
30 31 1 0 0 0 0
29 32 1 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 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 6 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 6 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
50 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 1 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
66 70 1 6 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 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
73 78 1 1 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 1 0 0 0
84 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
88 90 1 0 0 0 0
87 91 1 6 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
94 99 1 6 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
102105 1 1 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
108106 1 1 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
122128 1 1 0 0 0
16129 1 6 0 0 0
12130 1 6 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
8135 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
4138 1 6 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
M END
3D MOL for NP0079346 ((-)-Tolaasin D)
RDKit 3D
303304 0 0 0 0 0 0 0 0999 V2000
8.0605 -6.5100 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3733 -5.2930 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 -5.3430 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 -6.6308 -0.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 -6.9531 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -6.0417 0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -8.3459 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1925 -8.5327 -1.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 -8.9099 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -9.1682 -1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -9.0113 -3.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1731 -9.1677 -4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -9.8724 -5.3900 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4541 -9.9582 -6.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -9.4342 -6.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -8.2227 -3.9266 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -7.0340 -4.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 -6.7940 -4.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 -6.0446 -5.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1358 -5.9720 -5.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -7.1581 -5.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 -6.9822 -5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2295 -8.0235 -5.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -5.9466 -4.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9435 -4.7311 -4.9180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -3.5945 -5.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 -3.6726 -6.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -2.1947 -5.4175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0392 -1.3010 -5.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 0.0289 -4.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 0.5806 -4.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 0.7039 -5.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3396 2.1366 -4.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 2.9047 -5.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 2.3069 -5.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 4.3886 -5.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9404 5.1184 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 4.8546 -6.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0110 5.6340 -7.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 5.4773 -5.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 4.6911 -5.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 4.7377 -3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 4.4728 -2.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 5.0512 -3.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2021 6.5831 -3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 7.3581 -3.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3602 4.8587 -2.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 5.2109 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5130 5.7929 -2.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7549 4.9204 -0.0461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1846 6.1766 0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2302 6.8879 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0771 6.3632 1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4386 8.1719 2.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6016 8.3153 2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9835 9.7552 3.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9528 10.5486 3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3115 9.8199 3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 8.6868 2.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
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93240 1 0
93241 1 0
93242 1 0
94243 1 0
94244 1 0
94245 1 0
29168 1 0
28167 1 1
95246 1 1
96247 1 0
96248 1 0
96249 1 0
97250 1 0
97251 1 0
97252 1 0
25166 1 0
19159 1 6
20160 1 0
20161 1 0
21162 1 0
21163 1 0
23164 1 0
23165 1 0
16158 1 0
11148 1 1
12149 1 0
12150 1 0
13151 1 1
14152 1 0
14153 1 0
14154 1 0
15155 1 0
15156 1 0
15157 1 0
8147 1 0
7146 1 1
98253 1 1
99254 1 0
99255 1 0
99256 1 0
100257 1 0
100258 1 0
100259 1 0
4145 1 0
2144 1 0
1141 1 0
1142 1 0
1143 1 0
103260 1 0
104261 1 6
139300 1 1
140301 1 0
140302 1 0
140303 1 0
130289 1 6
131290 1 0
131291 1 0
132292 1 0
132293 1 0
133294 1 0
133295 1 0
134296 1 0
134297 1 0
135298 1 0
135299 1 0
129288 1 0
123281 1 6
124282 1 0
124283 1 0
125284 1 0
125285 1 0
126286 1 0
126287 1 0
122280 1 0
116274 1 1
117275 1 0
117276 1 0
118277 1 0
118278 1 0
119279 1 0
115273 1 0
108263 1 1
107262 1 0
109264 1 6
110265 1 0
110266 1 0
110267 1 0
111268 1 0
111269 1 0
112270 1 0
112271 1 0
112272 1 0
M END
3D SDF for NP0079346 ((-)-Tolaasin D)
Mrv1652304292202222D
140141 0 0 1 0 999 V2000
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1434 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7145 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.4328 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.7184 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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18.5762 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.7197 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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20.0052 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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24.2920 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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26.1856 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.7549 -3.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5834 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5395 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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29.9372 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5503 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3349 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9480 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7327 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 34 2 0 0 0 0
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36 37 1 0 0 0 0
36 38 1 0 0 0 0
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102103 1 0 0 0 0
103104 1 0 0 0 0
102105 1 1 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
108106 1 1 0 0 0
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109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
122128 1 1 0 0 0
16129 1 6 0 0 0
12130 1 6 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
8135 1 1 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
4138 1 6 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0079346
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC[C@H](O)CC(=O)N\C(=C/C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)[C@@H](NC1=O)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56-,59+,60-,61+,62+,63-,64+,65+,66+,67-,68+,71+,72-,73+,74+,75-,76-/m0/s1
> <INCHI_KEY>
PQXDAQPDGVWOTE-CHYCWVRXSA-N
> <FORMULA>
C94H163N21O25
> <MOLECULAR_WEIGHT>
1987.46
> <EXACT_MASS>
1986.212899833
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
303
> <JCHEM_AVERAGE_POLARIZABILITY>
210.749630283931
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3S)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
-4.685172637922627
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.930849504332901
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388011432017755
> <JCHEM_PKA_STRONGEST_BASIC>
10.570565166986668
> <JCHEM_POLAR_SURFACE_AREA>
717.3599999999999
> <JCHEM_REFRACTIVITY>
513.5764
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3S)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0079346 ((-)-Tolaasin D)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 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.334 -16.170 0.000 0.00 0.00 O+0 HETATM 3 N UNK 0 -0.000 -18.480 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 7 N UNK 0 -2.667 -16.940 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 11 N UNK 0 -5.335 -13.860 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 1.334 -14.630 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 1.334 -11.550 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 4.001 -10.010 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 8.002 -9.240 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 12.003 -10.010 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.670 -11.550 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 17.338 -14.630 0.000 0.00 0.00 O+0 HETATM 55 N UNK 0 14.670 -14.630 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 16.004 -9.240 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 17.338 -11.550 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.005 -6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 20.005 -10.010 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 21.339 -9.240 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 21.339 -7.700 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 22.673 -10.010 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.673 -11.550 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 24.006 -12.320 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 24.006 -9.240 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 25.340 -10.010 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 25.340 -11.550 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 26.674 -9.240 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.674 -7.700 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 25.340 -6.930 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 24.006 -7.700 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 28.007 -10.010 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 29.341 -9.240 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 29.341 -7.700 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 30.675 -10.010 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.675 -11.550 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 29.341 -12.320 0.000 0.00 0.00 O+0 HETATM 84 N UNK 0 32.008 -9.240 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 33.342 -10.010 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 33.342 -11.550 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 34.676 -9.240 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.676 -7.700 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 36.009 -6.930 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 33.342 -6.930 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 36.009 -10.010 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 37.343 -9.240 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 37.343 -7.700 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 38.677 -10.010 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 38.677 -11.550 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 37.343 -12.320 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 37.343 -13.860 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 36.009 -11.550 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 40.010 -9.240 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 41.344 -10.010 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 41.344 -11.550 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 42.678 -9.240 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 42.678 -7.700 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 41.344 -6.930 0.000 0.00 0.00 O+0 HETATM 105 N UNK 0 44.011 -10.010 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 45.345 -9.240 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 46.679 -10.010 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 45.345 -7.700 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 44.099 -6.795 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 44.575 -5.330 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 46.115 -5.330 0.000 0.00 0.00 C+0 HETATM 112 N UNK 0 46.591 -6.795 0.000 0.00 0.00 N+0 HETATM 113 C UNK 0 48.056 -7.271 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 48.376 -8.777 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 49.200 -6.240 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 48.880 -4.734 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 50.024 -3.703 0.000 0.00 0.00 C+0 HETATM 118 N UNK 0 50.665 -6.716 0.000 0.00 0.00 N+0 HETATM 119 C UNK 0 51.809 -5.686 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 51.489 -4.179 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 53.274 -6.162 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 54.418 -5.131 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 55.883 -5.607 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 57.027 -4.577 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 58.492 -5.052 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 59.636 -4.022 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 61.101 -4.498 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 54.098 -3.625 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 134 N UNK 0 -12.003 -11.550 0.000 0.00 0.00 N+0 HETATM 135 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 137 N UNK 0 -8.002 -16.940 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -0.000 -23.100 0.000 0.00 0.00 O+0 CONECT 1 2 3 21 CONECT 2 1 CONECT 3 1 4 CONECT 4 3 5 138 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 135 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 130 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 129 CONECT 17 16 18 26 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 1 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 CONECT 26 17 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 35 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 42 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 56 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 50 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 63 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 59 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 66 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 78 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 73 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 84 CONECT 82 81 83 CONECT 83 82 CONECT 84 81 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 91 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 87 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 99 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 94 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 105 CONECT 103 102 104 CONECT 104 103 CONECT 105 102 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 112 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 108 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 118 CONECT 116 115 117 CONECT 117 116 CONECT 118 115 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 CONECT 122 121 123 128 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 CONECT 128 122 CONECT 129 16 CONECT 130 12 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 CONECT 135 8 136 CONECT 136 135 137 CONECT 137 136 CONECT 138 4 139 CONECT 139 138 140 CONECT 140 139 MASTER 0 0 0 0 0 0 0 0 140 0 282 0 END SMILES for NP0079346 ((-)-Tolaasin D)CCCCC[C@H](O)CC(=O)N\C(=C/C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)[C@@H](NC1=O)[C@@H](C)CC INCHI for NP0079346 ((-)-Tolaasin D)InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56-,59+,60-,61+,62+,63-,64+,65+,66+,67-,68+,71+,72-,73+,74+,75-,76-/m0/s1 3D Structure for NP0079346 ((-)-Tolaasin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H163N21O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1987.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1986.21290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3S)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3R,6S,9R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3S)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)CC(=O)N\C(=C/C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)[C@@H](NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56-,59+,60-,61+,62+,63-,64+,65+,66+,67-,68+,71+,72-,73+,74+,75-,76-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PQXDAQPDGVWOTE-CHYCWVRXSA-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 | Aliphatic heteromonocyclic 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 | 162928045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
