Showing NP-Card for Didemnin Y (NP0010712)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:08:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010712 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Didemnin Y | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Didemnin Y 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. Didemnin Y is found in Tistrella mobilis and Trididemnum solidum. Based on a literature review very few articles have been published on didemnin Y. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010712 (Didemnin Y)
Mrv1652307012121343D
265268 0 0 0 0 999 V2000
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127265 1 0 0 0 0
M END
3D MOL for NP0010712 (Didemnin Y)
RDKit 3D
265268 0 0 0 0 0 0 0 0999 V2000
-3.5208 -2.0823 10.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2260 -0.1737 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 1.3178 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 1.8031 4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.7812 5.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 2.4061 7.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 1.9257 6.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 1.0036 6.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 3.8239 5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 2.2933 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 3.5029 7.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 4.3025 7.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 5.0197 6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 2.4473 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 4.4233 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 4.4901 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 4.8212 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 5.9151 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5829 3.9145 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7257 5.0995 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0256 3.3744 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9165 3.9271 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4601 6.2200 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 6.8055 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4490 5.6066 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 6.9249 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 5.7595 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 7.0715 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 7.2735 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 2.7819 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 3.7771 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 2.6888 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 2.5836 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 4.9970 -3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 3.1909 -5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 4.8979 -5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 4.2325 -5.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7525 6.4648 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -1.0708 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4324 -1.6481 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1767 0.5003 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8543 -2.3309 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -1.6943 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 -1.2667 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 0.8998 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 0.3019 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 1.3665 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 0.9536 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 2.7874 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7061 5.8522 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 5.3948 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 3.6179 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 -2.4776 3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -2.8279 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 -4.0158 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -3.2059 1.9197 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
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8 10 1 0
10 11 1 0
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11 13 1 0
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14 20 1 0
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20 22 1 0
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23 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
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32 38 1 0
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47 49 1 0
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50 51 1 0
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52 54 1 0
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63 68 1 0
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99100 1 0
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97102 1 0
102103 2 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 2 0
109111 1 0
111112 1 0
111113 1 0
113114 1 0
114115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
119120 1 0
118121 1 0
121122 2 0
113123 1 0
123124 2 0
123125 1 0
125126 1 0
126127 1 0
58 54 1 0
126 71 1 0
108104 1 0
122115 1 0
1128 1 0
1129 1 0
1130 1 0
2131 1 0
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3133 1 0
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4135 1 0
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10145 1 0
10146 1 0
13147 1 0
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15149 1 0
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16151 1 0
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18153 1 0
18154 1 0
22155 1 0
23156 1 1
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31163 1 0
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40171 1 0
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64193 1 0
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120257 1 0
120258 1 0
120259 1 0
121260 1 0
122261 1 0
126262 1 1
127263 1 0
127264 1 0
127265 1 0
M END
3D SDF for NP0010712 (Didemnin Y)
Mrv1652307012121343D
265268 0 0 0 0 999 V2000
-3.5208 -2.0823 10.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 -1.3813 8.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0546 -0.0175 9.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9462 0.7527 7.7346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6205 0.0228 6.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0759 -0.1000 6.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8746 -0.8470 5.8555 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8465 -0.2901 4.4682 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6192 -0.2050 3.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8601 -1.0337 3.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7767 -0.5517 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0294 0.4001 1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5193 -1.1630 1.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4550 -0.7923 -0.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3264 0.6913 -0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5018 1.3881 0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8085 1.0425 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9569 1.5888 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9918 0.3566 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2599 -1.5014 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 -2.1844 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8734 -1.4379 -2.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -1.9888 -2.8894 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5605 -3.4598 -3.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2177 -4.2483 -1.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9231 -5.6981 -2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 -6.5318 -1.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -6.0416 -3.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5703 -1.4766 -4.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 -1.2152 -5.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -1.3393 -4.7180 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -0.9606 -5.9635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6380 0.5189 -6.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8814 1.3022 -5.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9541 2.7488 -5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 3.7287 -4.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 3.1378 -6.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -1.6610 -6.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1081 -2.4250 -5.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -1.6763 -7.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 -2.5490 -6.9447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2873 -3.4703 -8.1268 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7775 -4.4815 -8.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1229 -3.9203 -8.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -4.0637 -7.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 -3.1782 -9.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 -1.7496 -6.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -0.8730 -7.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -1.8955 -5.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -1.2318 -5.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6444 0.0311 -4.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 -2.0903 -4.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -3.2488 -4.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 -1.8777 -4.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 -0.7822 -4.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5076 -1.2529 -4.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4167 -2.6759 -3.9528 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9897 -2.7993 -3.4863 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9040 -2.2591 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7980 -1.0005 -2.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 -2.9894 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 -4.4236 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 -2.2696 0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9914 -2.7227 1.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2672 -2.2375 2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4792 -0.7790 2.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 -2.8986 3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -2.3952 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 -3.4631 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 -1.3844 1.7111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -0.9148 2.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3015 -0.2770 3.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 -1.1497 4.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 1.0488 4.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 2.1893 4.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7769 2.9511 5.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3525 1.9687 6.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 3.2585 5.7658 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2221 4.0236 7.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 3.0540 2.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4552 3.9420 3.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 3.9555 2.5279 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8705 3.3456 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 2.1167 1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9336 4.1350 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 5.2394 0.8589 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9321 4.7769 -0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2454 4.2758 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4168 5.9202 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9033 6.0227 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 6.8164 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 6.0260 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6076 6.5497 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 4.8357 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 4.9500 -2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 3.6586 -1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 3.1881 -1.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3639 3.1820 -2.8401 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3421 4.5136 -3.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8788 4.2181 -4.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 5.4716 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 1.7300 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 1.3551 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 0.8119 -1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -0.6752 -0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0686 -1.1603 -2.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7701 0.1195 -2.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6226 0.9584 -1.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5831 0.2671 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 0.1325 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -0.2518 0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 -1.4504 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 0.2517 2.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0738 1.0680 2.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6391 2.1361 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 1.9202 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3012 2.9306 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 4.2002 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 5.2290 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 4.9631 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 4.4157 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 3.3870 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -0.8680 3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -1.4924 3.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 -1.2951 3.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -1.9424 2.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4185 -2.9822 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -2.6815 10.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 -1.3954 11.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 -2.8079 10.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -1.3113 8.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -2.0484 8.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 -0.1151 9.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 0.5251 9.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 1.7542 7.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 0.8301 7.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 -0.9496 6.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4398 0.6718 5.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 0.9440 6.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 -0.6107 7.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9494 -0.7808 6.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6353 -1.9463 5.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2666 0.7472 4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 -1.0712 3.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 -2.1164 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8884 -0.8898 3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1729 -1.9457 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3490 -1.1233 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3875 1.1479 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3292 2.5070 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5647 1.0503 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9795 2.5888 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5451 -0.7818 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 -1.6765 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3685 -3.9318 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9496 -4.3590 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5195 -1.5394 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 -1.3523 -6.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7076 0.8776 -6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 0.7834 -7.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 0.9456 -5.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 1.1494 -4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 3.4190 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 4.7481 -4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 -1.1680 -8.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -3.1044 -6.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 -2.8423 -9.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 -3.9352 -8.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -5.2178 -7.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -5.0980 -9.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 -2.9175 -10.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3084 -0.7771 -6.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 -0.1491 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4664 0.7359 -4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 0.4521 -5.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9580 0.1268 -4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0656 -0.5182 -5.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1151 -1.2737 -5.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0854 -0.6111 -3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0723 -2.8820 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6225 -3.4001 -4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 -3.7796 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 -4.9431 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 -4.8201 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 -4.6664 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -1.1884 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0008 -3.8606 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9307 -2.5326 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3197 -2.6772 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5633 -0.4974 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 -0.4233 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 -0.1481 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 -3.9957 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -2.9162 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -2.4930 4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -0.5304 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -0.1737 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 1.3178 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 1.8031 4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 3.7812 5.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 2.4061 7.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 1.9257 6.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 1.0036 6.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 3.8239 5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 2.2933 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 3.5029 7.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 4.3025 7.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 5.0197 6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 2.4473 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 4.4233 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 4.4901 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 4.8212 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 5.9151 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5829 3.9145 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7257 5.0995 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0256 3.3744 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9165 3.9271 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4601 6.2200 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 6.8055 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4490 5.6066 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 6.9249 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 5.7595 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 7.0715 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 7.2735 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 2.7819 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 3.7771 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 2.6888 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 2.5836 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 4.9970 -3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 3.1909 -5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 4.8979 -5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 4.2325 -5.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 5.5497 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 5.1313 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 6.4648 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -1.0708 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 -0.9884 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -1.8748 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -1.6481 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 -0.1383 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 0.5003 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 1.9686 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 -2.3309 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -1.6943 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 -1.2667 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 0.8998 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 0.3019 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 1.3665 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 0.9536 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 2.7874 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 4.1910 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2653 4.6641 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 5.8522 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 5.3948 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 3.6179 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 -2.4776 3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -2.8279 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 -4.0158 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -3.2059 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 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 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
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20 21 2 0 0 0 0
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22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
23 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
32 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
41 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
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61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
75 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
86 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
97102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 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
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118121 1 0 0 0 0
121122 2 0 0 0 0
113123 1 0 0 0 0
123124 2 0 0 0 0
123125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
58 54 1 0 0 0 0
126 71 1 0 0 0 0
108104 1 0 0 0 0
122115 1 0 0 0 0
1128 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
2131 1 0 0 0 0
2132 1 0 0 0 0
3133 1 0 0 0 0
3134 1 0 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
5137 1 0 0 0 0
5138 1 0 0 0 0
6139 1 0 0 0 0
6140 1 0 0 0 0
7141 1 0 0 0 0
7142 1 0 0 0 0
8143 1 1 0 0 0
9144 1 0 0 0 0
10145 1 0 0 0 0
10146 1 0 0 0 0
13147 1 0 0 0 0
14148 1 6 0 0 0
15149 1 0 0 0 0
15150 1 0 0 0 0
16151 1 0 0 0 0
16152 1 0 0 0 0
18153 1 0 0 0 0
18154 1 0 0 0 0
22155 1 0 0 0 0
23156 1 1 0 0 0
24157 1 0 0 0 0
24158 1 0 0 0 0
25159 1 0 0 0 0
25160 1 0 0 0 0
27161 1 0 0 0 0
27162 1 0 0 0 0
31163 1 0 0 0 0
32164 1 6 0 0 0
33165 1 0 0 0 0
33166 1 0 0 0 0
34167 1 0 0 0 0
34168 1 0 0 0 0
36169 1 0 0 0 0
36170 1 0 0 0 0
40171 1 0 0 0 0
41172 1 1 0 0 0
42173 1 0 0 0 0
42174 1 0 0 0 0
43175 1 0 0 0 0
43176 1 0 0 0 0
46177 1 0 0 0 0
50178 1 6 0 0 0
51179 1 0 0 0 0
51180 1 0 0 0 0
51181 1 0 0 0 0
55182 1 0 0 0 0
55183 1 0 0 0 0
56184 1 0 0 0 0
56185 1 0 0 0 0
57186 1 0 0 0 0
57187 1 0 0 0 0
58188 1 1 0 0 0
62189 1 0 0 0 0
62190 1 0 0 0 0
62191 1 0 0 0 0
63192 1 6 0 0 0
64193 1 0 0 0 0
64194 1 0 0 0 0
65195 1 1 0 0 0
66196 1 0 0 0 0
66197 1 0 0 0 0
66198 1 0 0 0 0
67199 1 0 0 0 0
67200 1 0 0 0 0
67201 1 0 0 0 0
70202 1 0 0 0 0
71203 1 6 0 0 0
74204 1 0 0 0 0
75205 1 1 0 0 0
76206 1 6 0 0 0
77207 1 0 0 0 0
77208 1 0 0 0 0
77209 1 0 0 0 0
78210 1 0 0 0 0
78211 1 0 0 0 0
79212 1 0 0 0 0
79213 1 0 0 0 0
79214 1 0 0 0 0
80215 1 6 0 0 0
81216 1 0 0 0 0
82217 1 0 0 0 0
82218 1 0 0 0 0
86219 1 1 0 0 0
87220 1 6 0 0 0
88221 1 0 0 0 0
88222 1 0 0 0 0
88223 1 0 0 0 0
89224 1 0 0 0 0
89225 1 0 0 0 0
89226 1 0 0 0 0
92227 1 6 0 0 0
93228 1 0 0 0 0
93229 1 0 0 0 0
93230 1 0 0 0 0
96231 1 0 0 0 0
97232 1 1 0 0 0
98233 1 0 0 0 0
98234 1 0 0 0 0
99235 1 6 0 0 0
100236 1 0 0 0 0
100237 1 0 0 0 0
100238 1 0 0 0 0
101239 1 0 0 0 0
101240 1 0 0 0 0
101241 1 0 0 0 0
105242 1 0 0 0 0
105243 1 0 0 0 0
106244 1 0 0 0 0
106245 1 0 0 0 0
107246 1 0 0 0 0
107247 1 0 0 0 0
108248 1 6 0 0 0
112249 1 0 0 0 0
112250 1 0 0 0 0
112251 1 0 0 0 0
113252 1 6 0 0 0
114253 1 0 0 0 0
114254 1 0 0 0 0
116255 1 0 0 0 0
117256 1 0 0 0 0
120257 1 0 0 0 0
120258 1 0 0 0 0
120259 1 0 0 0 0
121260 1 0 0 0 0
122261 1 0 0 0 0
126262 1 1 0 0 0
127263 1 0 0 0 0
127264 1 0 0 0 0
127265 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010712
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/m0/s1
> <INCHI_KEY>
GXKAOWYTJPGGBI-BHTIDRDUSA-N
> <FORMULA>
C87H138N14O26
> <MOLECULAR_WEIGHT>
1796.133
> <EXACT_MASS>
1794.99067062
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
265
> <JCHEM_AVERAGE_POLARIZABILITY>
187.30661820161325
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]butanamido]-5-oxopentanoic acid
> <JCHEM_LOGP>
0.481086117666666
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.816578706606487
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8772235001772537
> <JCHEM_POLAR_SURFACE_AREA>
597.1700000000002
> <JCHEM_REFRACTIVITY>
454.3078999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]butanamido]-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010712 (Didemnin Y)
RDKit 3D
265268 0 0 0 0 0 0 0 0999 V2000
-3.5208 -2.0823 10.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 -1.3813 8.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 -0.0175 9.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9462 0.7527 7.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 0.0228 6.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0759 -0.1000 6.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 -0.8470 5.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -0.2901 4.4682 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6192 -0.2050 3.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8601 -1.0337 3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7767 -0.5517 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0294 0.4001 1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5193 -1.1630 1.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4550 -0.7923 -0.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3264 0.6913 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5018 1.3881 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8085 1.0425 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
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57187 1 0
58188 1 1
62189 1 0
62190 1 0
62191 1 0
63192 1 6
64193 1 0
64194 1 0
65195 1 1
66196 1 0
66197 1 0
66198 1 0
67199 1 0
67200 1 0
67201 1 0
70202 1 0
71203 1 6
74204 1 0
75205 1 1
76206 1 6
77207 1 0
77208 1 0
77209 1 0
78210 1 0
78211 1 0
79212 1 0
79213 1 0
79214 1 0
80215 1 6
81216 1 0
82217 1 0
82218 1 0
86219 1 1
87220 1 6
88221 1 0
88222 1 0
88223 1 0
89224 1 0
89225 1 0
89226 1 0
92227 1 6
93228 1 0
93229 1 0
93230 1 0
96231 1 0
97232 1 1
98233 1 0
98234 1 0
99235 1 6
100236 1 0
100237 1 0
100238 1 0
101239 1 0
101240 1 0
101241 1 0
105242 1 0
105243 1 0
106244 1 0
106245 1 0
107246 1 0
107247 1 0
108248 1 6
112249 1 0
112250 1 0
112251 1 0
113252 1 6
114253 1 0
114254 1 0
116255 1 0
117256 1 0
120257 1 0
120258 1 0
120259 1 0
121260 1 0
122261 1 0
126262 1 1
127263 1 0
127264 1 0
127265 1 0
M END
PDB for NP0010712 (Didemnin Y)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.521 -2.082 10.239 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.397 -1.381 8.906 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.055 -0.018 9.014 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.946 0.753 7.735 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.620 0.023 6.567 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.076 -0.100 6.872 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.875 -0.847 5.856 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.846 -0.290 4.468 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.619 -0.205 3.887 0.00 0.00 O+0 HETATM 10 C UNK 0 -7.860 -1.034 3.583 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.777 -0.552 2.190 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.029 0.400 1.949 0.00 0.00 O+0 HETATM 13 N UNK 0 -8.519 -1.163 1.159 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.455 -0.792 -0.247 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.326 0.691 -0.452 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.502 1.388 0.165 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.809 1.042 -0.444 0.00 0.00 C+0 HETATM 18 N UNK 0 -11.957 1.589 0.241 0.00 0.00 N+0 HETATM 19 O UNK 0 -10.992 0.357 -1.450 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.260 -1.501 -0.838 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.584 -2.184 -0.028 0.00 0.00 O+0 HETATM 22 N UNK 0 -6.873 -1.438 -2.190 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.820 -1.989 -2.889 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.561 -3.460 -3.009 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.218 -4.248 -1.815 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.923 -5.698 -2.207 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.362 -6.532 -1.247 0.00 0.00 N+0 HETATM 28 O UNK 0 -5.194 -6.042 -3.365 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.570 -1.477 -4.296 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.549 -1.215 -5.002 0.00 0.00 O+0 HETATM 31 N UNK 0 -4.273 -1.339 -4.718 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.685 -0.961 -5.963 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.638 0.519 -6.152 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.881 1.302 -5.140 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.954 2.749 -5.486 0.00 0.00 C+0 HETATM 36 N UNK 0 -2.426 3.729 -4.605 0.00 0.00 N+0 HETATM 37 O UNK 0 -3.477 3.138 -6.559 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.422 -1.661 -6.143 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.108 -2.425 -5.126 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.482 -1.676 -7.189 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.288 -2.549 -6.945 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.287 -3.470 -8.127 0.00 0.00 C+0 HETATM 43 C UNK 0 0.778 -4.481 -8.201 0.00 0.00 C+0 HETATM 44 C UNK 0 2.123 -3.920 -8.293 0.00 0.00 C+0 HETATM 45 O UNK 0 2.970 -4.064 -7.388 0.00 0.00 O+0 HETATM 46 O UNK 0 2.551 -3.178 -9.401 0.00 0.00 O+0 HETATM 47 C UNK 0 0.926 -1.750 -6.754 0.00 0.00 C+0 HETATM 48 O UNK 0 1.308 -0.873 -7.570 0.00 0.00 O+0 HETATM 49 O UNK 0 1.743 -1.896 -5.645 0.00 0.00 O+0 HETATM 50 C UNK 0 2.934 -1.232 -5.386 0.00 0.00 C+0 HETATM 51 C UNK 0 2.644 0.031 -4.537 0.00 0.00 C+0 HETATM 52 C UNK 0 3.880 -2.090 -4.718 0.00 0.00 C+0 HETATM 53 O UNK 0 3.378 -3.249 -4.388 0.00 0.00 O+0 HETATM 54 N UNK 0 5.226 -1.878 -4.376 0.00 0.00 N+0 HETATM 55 C UNK 0 6.106 -0.782 -4.677 0.00 0.00 C+0 HETATM 56 C UNK 0 7.508 -1.253 -4.401 0.00 0.00 C+0 HETATM 57 C UNK 0 7.417 -2.676 -3.953 0.00 0.00 C+0 HETATM 58 C UNK 0 5.990 -2.799 -3.486 0.00 0.00 C+0 HETATM 59 C UNK 0 5.904 -2.259 -2.107 0.00 0.00 C+0 HETATM 60 O UNK 0 5.798 -1.000 -2.035 0.00 0.00 O+0 HETATM 61 N UNK 0 5.921 -2.989 -0.891 0.00 0.00 N+0 HETATM 62 C UNK 0 6.010 -4.424 -0.963 0.00 0.00 C+0 HETATM 63 C UNK 0 5.871 -2.270 0.403 0.00 0.00 C+0 HETATM 64 C UNK 0 6.991 -2.723 1.190 0.00 0.00 C+0 HETATM 65 C UNK 0 7.267 -2.237 2.548 0.00 0.00 C+0 HETATM 66 C UNK 0 7.479 -0.779 2.736 0.00 0.00 C+0 HETATM 67 C UNK 0 6.415 -2.899 3.611 0.00 0.00 C+0 HETATM 68 C UNK 0 4.474 -2.395 0.975 0.00 0.00 C+0 HETATM 69 O UNK 0 3.941 -3.463 0.697 0.00 0.00 O+0 HETATM 70 N UNK 0 3.919 -1.384 1.711 0.00 0.00 N+0 HETATM 71 C UNK 0 2.808 -0.915 2.419 0.00 0.00 C+0 HETATM 72 C UNK 0 3.301 -0.277 3.703 0.00 0.00 C+0 HETATM 73 O UNK 0 3.541 -1.150 4.631 0.00 0.00 O+0 HETATM 74 N UNK 0 3.526 1.049 4.024 0.00 0.00 N+0 HETATM 75 C UNK 0 2.652 2.189 4.098 0.00 0.00 C+0 HETATM 76 C UNK 0 2.777 2.951 5.430 0.00 0.00 C+0 HETATM 77 C UNK 0 2.353 1.969 6.550 0.00 0.00 C+0 HETATM 78 C UNK 0 4.220 3.259 5.766 0.00 0.00 C+0 HETATM 79 C UNK 0 4.222 4.024 7.069 0.00 0.00 C+0 HETATM 80 C UNK 0 2.551 3.054 2.902 0.00 0.00 C+0 HETATM 81 O UNK 0 1.455 3.942 3.163 0.00 0.00 O+0 HETATM 82 C UNK 0 3.654 3.955 2.528 0.00 0.00 C+0 HETATM 83 C UNK 0 4.870 3.346 1.963 0.00 0.00 C+0 HETATM 84 O UNK 0 4.867 2.117 1.742 0.00 0.00 O+0 HETATM 85 O UNK 0 5.934 4.135 1.708 0.00 0.00 O+0 HETATM 86 C UNK 0 6.106 5.239 0.859 0.00 0.00 C+0 HETATM 87 C UNK 0 6.932 4.777 -0.286 0.00 0.00 C+0 HETATM 88 C UNK 0 8.245 4.276 0.366 0.00 0.00 C+0 HETATM 89 C UNK 0 7.417 5.920 -1.176 0.00 0.00 C+0 HETATM 90 C UNK 0 4.903 6.023 0.572 0.00 0.00 C+0 HETATM 91 O UNK 0 4.600 6.816 1.455 0.00 0.00 O+0 HETATM 92 C UNK 0 4.005 6.026 -0.573 0.00 0.00 C+0 HETATM 93 C UNK 0 2.608 6.550 -0.245 0.00 0.00 C+0 HETATM 94 C UNK 0 3.875 4.836 -1.395 0.00 0.00 C+0 HETATM 95 O UNK 0 4.662 4.950 -2.455 0.00 0.00 O+0 HETATM 96 N UNK 0 3.176 3.659 -1.371 0.00 0.00 N+0 HETATM 97 C UNK 0 1.819 3.188 -1.398 0.00 0.00 C+0 HETATM 98 C UNK 0 1.364 3.182 -2.840 0.00 0.00 C+0 HETATM 99 C UNK 0 1.342 4.514 -3.528 0.00 0.00 C+0 HETATM 100 C UNK 0 0.879 4.218 -4.971 0.00 0.00 C+0 HETATM 101 C UNK 0 0.306 5.472 -2.965 0.00 0.00 C+0 HETATM 102 C UNK 0 1.767 1.730 -0.987 0.00 0.00 C+0 HETATM 103 O UNK 0 2.926 1.355 -0.500 0.00 0.00 O+0 HETATM 104 N UNK 0 0.743 0.812 -1.054 0.00 0.00 N+0 HETATM 105 C UNK 0 0.864 -0.675 -0.946 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.069 -1.160 -2.046 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.770 0.120 -2.551 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.623 0.958 -1.230 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.583 0.267 -0.361 0.00 0.00 C+0 HETATM 110 O UNK 0 -2.704 0.133 -1.021 0.00 0.00 O+0 HETATM 111 N UNK 0 -1.607 -0.252 0.923 0.00 0.00 N+0 HETATM 112 C UNK 0 -2.409 -1.450 1.157 0.00 0.00 C+0 HETATM 113 C UNK 0 -0.968 0.252 2.141 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.074 1.068 2.905 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.639 2.136 2.129 0.00 0.00 C+0 HETATM 116 C UNK 0 -3.761 1.920 1.352 0.00 0.00 C+0 HETATM 117 C UNK 0 -4.301 2.931 0.580 0.00 0.00 C+0 HETATM 118 C UNK 0 -3.724 4.200 0.563 0.00 0.00 C+0 HETATM 119 O UNK 0 -4.255 5.229 -0.215 0.00 0.00 O+0 HETATM 120 C UNK 0 -5.396 4.963 -0.994 0.00 0.00 C+0 HETATM 121 C UNK 0 -2.599 4.416 1.335 0.00 0.00 C+0 HETATM 122 C UNK 0 -2.110 3.387 2.077 0.00 0.00 C+0 HETATM 123 C UNK 0 -0.546 -0.868 3.044 0.00 0.00 C+0 HETATM 124 O UNK 0 -1.578 -1.492 3.533 0.00 0.00 O+0 HETATM 125 O UNK 0 0.662 -1.295 3.409 0.00 0.00 O+0 HETATM 126 C UNK 0 1.786 -1.942 2.840 0.00 0.00 C+0 HETATM 127 C UNK 0 1.419 -2.982 1.868 0.00 0.00 C+0 HETATM 128 H UNK 0 -2.596 -2.682 10.478 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.641 -1.395 11.096 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.352 -2.808 10.240 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.313 -1.311 8.667 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.894 -2.048 8.170 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.070 -0.115 9.393 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.484 0.525 9.814 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.396 1.754 7.869 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.851 0.830 7.441 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.131 -0.950 6.502 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.440 0.672 5.672 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.490 0.944 6.903 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.221 -0.611 7.832 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.949 -0.781 6.200 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.635 -1.946 5.850 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.267 0.747 4.538 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.213 -1.071 3.736 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.632 -2.116 3.709 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.888 -0.890 3.977 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.173 -1.946 1.462 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.349 -1.123 -0.767 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.447 0.886 -1.581 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.388 1.148 -0.129 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.329 2.507 0.180 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.565 1.050 1.242 0.00 0.00 H+0 HETATM 153 H UNK 0 -12.765 0.994 0.449 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.979 2.589 0.538 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.545 -0.782 -2.791 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.884 -1.677 -2.240 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.369 -3.932 -3.644 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.658 -3.539 -3.706 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.213 -3.896 -1.425 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.950 -4.359 -1.020 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.290 -6.528 -1.171 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.832 -7.173 -0.596 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.519 -1.539 -3.957 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.439 -1.352 -6.743 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.708 0.878 -6.123 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.300 0.783 -7.196 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.818 0.946 -5.135 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.263 1.149 -4.104 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.960 3.419 -3.726 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.475 4.748 -4.791 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.541 -1.168 -8.077 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.499 -3.104 -6.030 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.282 -2.842 -9.075 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.316 -3.935 -8.156 0.00 0.00 H+0 HETATM 175 H UNK 0 0.686 -5.218 -7.354 0.00 0.00 H+0 HETATM 176 H UNK 0 0.605 -5.098 -9.135 0.00 0.00 H+0 HETATM 177 H UNK 0 1.873 -2.918 -10.098 0.00 0.00 H+0 HETATM 178 H UNK 0 3.308 -0.777 -6.299 0.00 0.00 H+0 HETATM 179 H UNK 0 2.475 -0.149 -3.501 0.00 0.00 H+0 HETATM 180 H UNK 0 3.466 0.736 -4.787 0.00 0.00 H+0 HETATM 181 H UNK 0 1.726 0.452 -5.002 0.00 0.00 H+0 HETATM 182 H UNK 0 5.958 0.127 -4.036 0.00 0.00 H+0 HETATM 183 H UNK 0 6.066 -0.518 -5.759 0.00 0.00 H+0 HETATM 184 H UNK 0 8.115 -1.274 -5.359 0.00 0.00 H+0 HETATM 185 H UNK 0 8.085 -0.611 -3.722 0.00 0.00 H+0 HETATM 186 H UNK 0 8.072 -2.882 -3.067 0.00 0.00 H+0 HETATM 187 H UNK 0 7.622 -3.400 -4.769 0.00 0.00 H+0 HETATM 188 H UNK 0 5.535 -3.780 -3.623 0.00 0.00 H+0 HETATM 189 H UNK 0 5.683 -4.943 -0.051 0.00 0.00 H+0 HETATM 190 H UNK 0 5.451 -4.820 -1.825 0.00 0.00 H+0 HETATM 191 H UNK 0 7.092 -4.666 -1.054 0.00 0.00 H+0 HETATM 192 H UNK 0 5.905 -1.188 0.129 0.00 0.00 H+0 HETATM 193 H UNK 0 7.001 -3.861 1.255 0.00 0.00 H+0 HETATM 194 H UNK 0 7.931 -2.533 0.568 0.00 0.00 H+0 HETATM 195 H UNK 0 8.320 -2.677 2.798 0.00 0.00 H+0 HETATM 196 H UNK 0 8.563 -0.497 2.803 0.00 0.00 H+0 HETATM 197 H UNK 0 7.009 -0.423 3.664 0.00 0.00 H+0 HETATM 198 H UNK 0 7.070 -0.148 1.919 0.00 0.00 H+0 HETATM 199 H UNK 0 6.675 -3.996 3.710 0.00 0.00 H+0 HETATM 200 H UNK 0 5.340 -2.916 3.381 0.00 0.00 H+0 HETATM 201 H UNK 0 6.645 -2.493 4.629 0.00 0.00 H+0 HETATM 202 H UNK 0 4.712 -0.530 1.771 0.00 0.00 H+0 HETATM 203 H UNK 0 2.226 -0.174 1.778 0.00 0.00 H+0 HETATM 204 H UNK 0 4.551 1.318 4.271 0.00 0.00 H+0 HETATM 205 H UNK 0 1.559 1.803 4.215 0.00 0.00 H+0 HETATM 206 H UNK 0 2.087 3.781 5.480 0.00 0.00 H+0 HETATM 207 H UNK 0 2.614 2.406 7.537 0.00 0.00 H+0 HETATM 208 H UNK 0 1.243 1.926 6.530 0.00 0.00 H+0 HETATM 209 H UNK 0 2.848 1.004 6.472 0.00 0.00 H+0 HETATM 210 H UNK 0 4.762 3.824 5.029 0.00 0.00 H+0 HETATM 211 H UNK 0 4.754 2.293 6.023 0.00 0.00 H+0 HETATM 212 H UNK 0 4.722 3.503 7.900 0.00 0.00 H+0 HETATM 213 H UNK 0 3.212 4.303 7.429 0.00 0.00 H+0 HETATM 214 H UNK 0 4.746 5.020 6.902 0.00 0.00 H+0 HETATM 215 H UNK 0 2.304 2.447 2.004 0.00 0.00 H+0 HETATM 216 H UNK 0 1.231 4.423 2.322 0.00 0.00 H+0 HETATM 217 H UNK 0 3.200 4.490 1.603 0.00 0.00 H+0 HETATM 218 H UNK 0 3.838 4.821 3.204 0.00 0.00 H+0 HETATM 219 H UNK 0 6.816 5.915 1.462 0.00 0.00 H+0 HETATM 220 H UNK 0 6.583 3.914 -0.828 0.00 0.00 H+0 HETATM 221 H UNK 0 8.726 5.099 0.873 0.00 0.00 H+0 HETATM 222 H UNK 0 8.026 3.374 0.988 0.00 0.00 H+0 HETATM 223 H UNK 0 8.916 3.927 -0.468 0.00 0.00 H+0 HETATM 224 H UNK 0 8.460 6.220 -0.969 0.00 0.00 H+0 HETATM 225 H UNK 0 6.796 6.806 -1.024 0.00 0.00 H+0 HETATM 226 H UNK 0 7.449 5.607 -2.263 0.00 0.00 H+0 HETATM 227 H UNK 0 4.417 6.925 -1.186 0.00 0.00 H+0 HETATM 228 H UNK 0 1.953 5.760 0.120 0.00 0.00 H+0 HETATM 229 H UNK 0 2.183 7.072 -1.099 0.00 0.00 H+0 HETATM 230 H UNK 0 2.707 7.274 0.623 0.00 0.00 H+0 HETATM 231 H UNK 0 3.857 2.782 -1.343 0.00 0.00 H+0 HETATM 232 H UNK 0 1.148 3.777 -0.752 0.00 0.00 H+0 HETATM 233 H UNK 0 0.432 2.689 -3.029 0.00 0.00 H+0 HETATM 234 H UNK 0 2.140 2.584 -3.415 0.00 0.00 H+0 HETATM 235 H UNK 0 2.295 4.997 -3.631 0.00 0.00 H+0 HETATM 236 H UNK 0 0.450 3.191 -5.055 0.00 0.00 H+0 HETATM 237 H UNK 0 0.082 4.898 -5.291 0.00 0.00 H+0 HETATM 238 H UNK 0 1.732 4.232 -5.676 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.522 5.550 -3.680 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.028 5.131 -1.958 0.00 0.00 H+0 HETATM 241 H UNK 0 0.753 6.465 -2.859 0.00 0.00 H+0 HETATM 242 H UNK 0 1.840 -1.071 -1.129 0.00 0.00 H+0 HETATM 243 H UNK 0 0.524 -0.988 0.049 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.836 -1.875 -1.676 0.00 0.00 H+0 HETATM 245 H UNK 0 0.432 -1.648 -2.887 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.807 -0.138 -2.710 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.177 0.500 -3.354 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.983 1.969 -1.344 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.854 -2.331 1.415 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.049 -1.694 0.281 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.165 -1.267 1.982 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.162 0.900 1.826 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.809 0.302 3.208 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.585 1.367 3.866 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.261 0.954 1.306 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.177 2.787 -0.027 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.162 4.191 -1.772 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.265 4.664 -0.369 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.706 5.852 -1.565 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.170 5.395 1.316 0.00 0.00 H+0 HETATM 261 H UNK 0 -1.208 3.618 2.675 0.00 0.00 H+0 HETATM 262 H UNK 0 2.294 -2.478 3.705 0.00 0.00 H+0 HETATM 263 H UNK 0 1.584 -2.828 0.826 0.00 0.00 H+0 HETATM 264 H UNK 0 1.807 -4.016 2.143 0.00 0.00 H+0 HETATM 265 H UNK 0 0.284 -3.206 1.920 0.00 0.00 H+0 CONECT 1 2 128 129 130 CONECT 2 1 3 131 132 CONECT 3 2 4 133 134 CONECT 4 3 5 135 136 CONECT 5 4 6 137 138 CONECT 6 5 7 139 140 CONECT 7 6 8 141 142 CONECT 8 7 9 10 143 CONECT 9 8 144 CONECT 10 8 11 145 146 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 147 CONECT 14 13 15 20 148 CONECT 15 14 16 149 150 CONECT 16 15 17 151 152 CONECT 17 16 18 19 CONECT 18 17 153 154 CONECT 19 17 CONECT 20 14 21 22 CONECT 21 20 CONECT 22 20 23 155 CONECT 23 22 24 29 156 CONECT 24 23 25 157 158 CONECT 25 24 26 159 160 CONECT 26 25 27 28 CONECT 27 26 161 162 CONECT 28 26 CONECT 29 23 30 31 CONECT 30 29 CONECT 31 29 32 163 CONECT 32 31 33 38 164 CONECT 33 32 34 165 166 CONECT 34 33 35 167 168 CONECT 35 34 36 37 CONECT 36 35 169 170 CONECT 37 35 CONECT 38 32 39 40 CONECT 39 38 CONECT 40 38 41 171 CONECT 41 40 42 47 172 CONECT 42 41 43 173 174 CONECT 43 42 44 175 176 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 177 CONECT 47 41 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 52 178 CONECT 51 50 179 180 181 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 58 CONECT 55 54 56 182 183 CONECT 56 55 57 184 185 CONECT 57 56 58 186 187 CONECT 58 57 59 54 188 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 189 190 191 CONECT 63 61 64 68 192 CONECT 64 63 65 193 194 CONECT 65 64 66 67 195 CONECT 66 65 196 197 198 CONECT 67 65 199 200 201 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 202 CONECT 71 70 72 126 203 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 204 CONECT 75 74 76 80 205 CONECT 76 75 77 78 206 CONECT 77 76 207 208 209 CONECT 78 76 79 210 211 CONECT 79 78 212 213 214 CONECT 80 75 81 82 215 CONECT 81 80 216 CONECT 82 80 83 217 218 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 90 219 CONECT 87 86 88 89 220 CONECT 88 87 221 222 223 CONECT 89 87 224 225 226 CONECT 90 86 91 92 CONECT 91 90 CONECT 92 90 93 94 227 CONECT 93 92 228 229 230 CONECT 94 92 95 96 CONECT 95 94 CONECT 96 94 97 231 CONECT 97 96 98 102 232 CONECT 98 97 99 233 234 CONECT 99 98 100 101 235 CONECT 100 99 236 237 238 CONECT 101 99 239 240 241 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 108 CONECT 105 104 106 242 243 CONECT 106 105 107 244 245 CONECT 107 106 108 246 247 CONECT 108 107 109 104 248 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 113 CONECT 112 111 249 250 251 CONECT 113 111 114 123 252 CONECT 114 113 115 253 254 CONECT 115 114 116 122 CONECT 116 115 117 255 CONECT 117 116 118 256 CONECT 118 117 119 121 CONECT 119 118 120 CONECT 120 119 257 258 259 CONECT 121 118 122 260 CONECT 122 121 115 261 CONECT 123 113 124 125 CONECT 124 123 CONECT 125 123 126 CONECT 126 125 127 71 262 CONECT 127 126 263 264 265 CONECT 128 1 CONECT 129 1 CONECT 130 1 CONECT 131 2 CONECT 132 2 CONECT 133 3 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 5 CONECT 138 5 CONECT 139 6 CONECT 140 6 CONECT 141 7 CONECT 142 7 CONECT 143 8 CONECT 144 9 CONECT 145 10 CONECT 146 10 CONECT 147 13 CONECT 148 14 CONECT 149 15 CONECT 150 15 CONECT 151 16 CONECT 152 16 CONECT 153 18 CONECT 154 18 CONECT 155 22 CONECT 156 23 CONECT 157 24 CONECT 158 24 CONECT 159 25 CONECT 160 25 CONECT 161 27 CONECT 162 27 CONECT 163 31 CONECT 164 32 CONECT 165 33 CONECT 166 33 CONECT 167 34 CONECT 168 34 CONECT 169 36 CONECT 170 36 CONECT 171 40 CONECT 172 41 CONECT 173 42 CONECT 174 42 CONECT 175 43 CONECT 176 43 CONECT 177 46 CONECT 178 50 CONECT 179 51 CONECT 180 51 CONECT 181 51 CONECT 182 55 CONECT 183 55 CONECT 184 56 CONECT 185 56 CONECT 186 57 CONECT 187 57 CONECT 188 58 CONECT 189 62 CONECT 190 62 CONECT 191 62 CONECT 192 63 CONECT 193 64 CONECT 194 64 CONECT 195 65 CONECT 196 66 CONECT 197 66 CONECT 198 66 CONECT 199 67 CONECT 200 67 CONECT 201 67 CONECT 202 70 CONECT 203 71 CONECT 204 74 CONECT 205 75 CONECT 206 76 CONECT 207 77 CONECT 208 77 CONECT 209 77 CONECT 210 78 CONECT 211 78 CONECT 212 79 CONECT 213 79 CONECT 214 79 CONECT 215 80 CONECT 216 81 CONECT 217 82 CONECT 218 82 CONECT 219 86 CONECT 220 87 CONECT 221 88 CONECT 222 88 CONECT 223 88 CONECT 224 89 CONECT 225 89 CONECT 226 89 CONECT 227 92 CONECT 228 93 CONECT 229 93 CONECT 230 93 CONECT 231 96 CONECT 232 97 CONECT 233 98 CONECT 234 98 CONECT 235 99 CONECT 236 100 CONECT 237 100 CONECT 238 100 CONECT 239 101 CONECT 240 101 CONECT 241 101 CONECT 242 105 CONECT 243 105 CONECT 244 106 CONECT 245 106 CONECT 246 107 CONECT 247 107 CONECT 248 108 CONECT 249 112 CONECT 250 112 CONECT 251 112 CONECT 252 113 CONECT 253 114 CONECT 254 114 CONECT 255 116 CONECT 256 117 CONECT 257 120 CONECT 258 120 CONECT 259 120 CONECT 260 121 CONECT 261 122 CONECT 262 126 CONECT 263 127 CONECT 264 127 CONECT 265 127 MASTER 0 0 0 0 0 0 0 0 265 0 536 0 END SMILES for NP0010712 (Didemnin Y)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=O)[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010712 (Didemnin Y)InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/m0/s1 3D Structure for NP0010712 (Didemnin Y) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H138N14O26 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1796.1330 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1794.99067 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]butanamido]-5-oxopentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-5-{[(2S)-1-[(2S)-2-{[(1R)-1-{[(3S,6S,7S,10S,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy}-4-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-4-carbamoyl-2-[(3R)-3-hydroxydecanamido]butanamido]butanamido]butanamido]-5-oxopentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@@H](NC1=O)[C@@H](C)CC)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXKAOWYTJPGGBI-BHTIDRDUSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024812 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24712842 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44592546 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
