Showing NP-Card for [D-Val9]laxaphycin A (NP0019452)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:57:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019452 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Val9]laxaphycin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Val9]laxaphycin A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. [D-Val9]laxaphycin A is found in Anabaena torulosa. Based on a literature review very few articles have been published on [D-Val9]laxaphycin A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019452 ([D-Val9]laxaphycin A)
Mrv1652307042107483D
179181 0 0 0 0 999 V2000
3.5820 5.9931 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 4.8508 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 5.1157 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 3.9838 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 3.5629 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 3.5798 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 3.0992 1.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8296 3.9617 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4878 5.3471 2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6034 6.1526 2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 1.7076 1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 1.0656 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 0.0370 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 1.4211 0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6220 0.1838 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8130 0.4146 -1.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0354 0.8690 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2136 1.0729 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4361 1.5363 -0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0956 2.8620 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -0.9377 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -2.2719 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 -3.1425 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -2.7524 -0.8647 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4695 -2.4476 -0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -2.9076 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.0223 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -4.2558 0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8433 -4.7077 1.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1683 -4.8130 2.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1119 -5.7828 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -5.2647 3.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3238 -6.5916 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -5.2159 -0.8726 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 -6.4114 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -7.5047 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -6.6267 -1.9222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3629 -7.6212 -1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6531 -7.2505 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -8.3620 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5188 -4.8845 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -4.8379 -3.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -4.3006 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5543 -5.2439 -1.0865 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3866 -5.5012 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 -5.0675 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -2.9307 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -2.2142 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -1.9225 -3.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -1.6477 -1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2626 -2.3461 -1.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5853 -1.9071 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8361 -1.9410 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0427 -0.5786 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.4282 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 -0.2611 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -0.3204 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 1.1570 0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9648 1.8801 0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0354 2.0121 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6325 1.0947 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7077 1.2444 4.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1671 2.3471 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 3.2860 4.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 3.1463 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 1.8362 0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 2.6747 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 2.1097 -0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 4.0851 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.4477 4.0770 -2.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.5110 4.3534 -1.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 5.6221 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7593 8.9895 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7903 9.5469 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 8.2259 0.6944 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5618 7.0677 -0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 6.5284 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 7.2929 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 6.7701 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 5.6196 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 6.4226 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 3.8365 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 3.3325 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 3.0664 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 3.5299 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 4.0400 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 5.2308 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 5.7297 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 7.0795 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 1.1302 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 1.7990 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 2.1247 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 -0.0887 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0896 -0.5910 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 1.0682 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3338 0.1449 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8251 1.8423 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9938 1.8235 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4486 0.1069 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 1.6707 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7043 0.8402 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0654 3.3340 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4571 2.6338 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6615 3.5688 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4049 -0.7107 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -2.2323 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -3.7904 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -1.7087 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 -4.1572 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -5.6655 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -3.9556 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -3.8403 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -6.7318 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -5.4208 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -6.0535 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -5.3067 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -4.4430 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -6.4933 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -7.2863 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 -7.0676 4.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -4.9557 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -7.2334 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -8.4676 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -6.1535 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -7.6169 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -7.7221 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -8.6879 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 -9.2552 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9178 -4.2439 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 -6.2470 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -4.5826 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 -6.2702 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -5.9102 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -4.8556 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 -4.2726 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0229 2.8561 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0747 0.2045 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9871 3.9283 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 1.5959 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2254 7.9288 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 8.8755 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0019452 ([D-Val9]laxaphycin A)
RDKit 3D
179181 0 0 0 0 0 0 0 0999 V2000
3.5820 5.9931 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 4.8508 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 5.1157 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 3.9838 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 3.5629 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 3.5798 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 3.0992 1.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8296 3.9617 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 5.3471 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 6.1526 2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 1.7076 1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 1.0656 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 0.0370 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 1.4211 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 0.1838 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8130 0.4146 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0354 0.8690 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2136 1.0729 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4361 1.5363 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.8620 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -0.9377 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -2.2719 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 -3.1425 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -2.7524 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -2.4476 -0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -2.9076 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.0223 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0019452 ([D-Val9]laxaphycin A)
Mrv1652307042107483D
179181 0 0 0 0 999 V2000
3.5820 5.9931 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 4.8508 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5000 3.5629 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 3.5798 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 3.0992 1.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8296 3.9617 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4878 5.3471 2.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8780 1.7076 1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 1.0656 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 0.0370 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 1.4211 0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6220 0.1838 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8130 0.4146 -1.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0354 0.8690 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6005 5.7297 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 7.0795 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 1.1302 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 1.7990 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 2.1247 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 -0.0887 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0896 -0.5910 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 1.0682 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3338 0.1449 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8251 1.8423 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9938 1.8235 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4486 0.1069 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 1.6707 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7043 0.8402 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0654 3.3340 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4571 2.6338 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6615 3.5688 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4049 -0.7107 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -2.2323 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -3.7904 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -1.7087 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 -4.1572 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -5.6655 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -3.9556 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -3.8403 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -6.7318 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -5.4208 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -6.0535 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -5.3067 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -4.4430 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -6.4933 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -7.2863 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 -7.0676 4.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -4.9557 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -7.2334 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -8.4676 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -6.1535 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -7.6169 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -7.7221 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -8.6879 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 -9.2552 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 -7.6674 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -4.7500 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -4.2439 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 -6.2470 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -4.5826 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 -6.2702 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 -5.9102 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -4.8556 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 -4.2726 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 -6.0098 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 -2.3568 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 -0.5856 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1402 -3.4373 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 -2.4260 -3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3334 -2.6601 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9497 -1.9469 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3626 -2.8087 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4712 -0.9898 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3202 0.2112 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7773 1.0450 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 2.8561 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8981 1.3430 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 0.2045 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3306 1.5959 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 4.7382 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 5.8129 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 4.6667 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 4.3056 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 3.0054 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2893 9.7630 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 10.2131 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 7.9288 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 8.8755 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
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65 66 2 0 0 0 0
59 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
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72 73 1 0 0 0 0
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74 75 1 0 0 0 0
75 76 2 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
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83 3 1 0 0 0 0
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1 86 1 0 0 0 0
1 87 1 0 0 0 0
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16100 1 0 0 0 0
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17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
21111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
28115 1 6 0 0 0
29116 1 0 0 0 0
29117 1 0 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
37128 1 6 0 0 0
38129 1 1 0 0 0
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39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
41136 1 0 0 0 0
44137 1 1 0 0 0
45138 1 1 0 0 0
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46140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 0 0 0 0
51146 1 6 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 6 0 0 0
54150 1 0 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
59157 1 6 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
70166 1 1 0 0 0
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72169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 0 0 0 0
74172 1 0 0 0 0
77173 1 1 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
79176 1 6 0 0 0
80177 1 0 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019452
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H95N11O14/c1-11-14-16-21-38-29-47(74)62-41(22-24-71)52(77)63-40(13-3)59(84)70-32-39(73)30-46(70)56(81)64-42(23-25-72)53(78)66-45(28-37-19-17-15-18-20-37)54(79)65-43(26-33(4)5)55(80)68-50(35(8)9)58(83)69-49(34(6)7)57(82)67-44(27-36(10)12-2)51(76)60-31-48(75)61-38/h13,15,17-20,33-36,38-39,41-46,49-50,71-73H,11-12,14,16,21-32H2,1-10H3,(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,81)(H,65,79)(H,66,78)(H,67,82)(H,68,80)(H,69,83)/b40-13+/t36-,38-,39-,41+,42+,43-,44+,45-,46+,49-,50+/m1/s1
> <INCHI_KEY>
JDIQJPVBGVPFRY-XJEZQSFJSA-N
> <FORMULA>
C59H95N11O14
> <MOLECULAR_WEIGHT>
1182.472
> <EXACT_MASS>
1181.705996783
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
127.76749476281478
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,9R,12S,15R,18S,24R,28S,31E,35R,36aS)-6-benzyl-31-ethylidene-35-hydroxy-3,28-bis(2-hydroxyethyl)-18-[(2R)-2-methylbutyl]-9-(2-methylpropyl)-24-pentyl-12,15-bis(propan-2-yl)-hexatriacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone
> <ALOGPS_LOGP>
1.67
> <JCHEM_LOGP>
-0.6517929973333358
> <ALOGPS_LOGS>
-4.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.890844482954591
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.524046828143026
> <JCHEM_POLAR_SURFACE_AREA>
371.99999999999994
> <JCHEM_REFRACTIVITY>
311.2049000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12S,15R,18S,24R,28S,31E,35R,36aS)-6-benzyl-31-ethylidene-35-hydroxy-3,28-bis(2-hydroxyethyl)-12,15-diisopropyl-18-[(2R)-2-methylbutyl]-9-(2-methylpropyl)-24-pentyl-tetracosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019452 ([D-Val9]laxaphycin A)
RDKit 3D
179181 0 0 0 0 0 0 0 0999 V2000
3.5820 5.9931 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 4.8508 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 5.1157 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 3.9838 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 3.5629 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 3.5798 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 3.0992 1.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8296 3.9617 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 5.3471 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 6.1526 2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 1.7076 1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 1.0656 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 0.0370 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 1.4211 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 0.1838 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8130 0.4146 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0354 0.8690 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2136 1.0729 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4361 1.5363 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0956 2.8620 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -0.9377 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -2.2719 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 -3.1425 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -2.7524 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -2.4476 -0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -2.9076 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.0223 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -4.2558 0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8433 -4.7077 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 -4.8130 2.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1119 -5.7828 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -5.2647 3.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -6.5916 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -5.2159 -0.8726 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 -6.4114 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -7.5047 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -6.6267 -1.9222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3629 -7.6212 -1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6531 -7.2505 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -8.3620 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 -5.4163 -2.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -4.8845 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -4.8379 -3.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -4.3006 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5543 -5.2439 -1.0865 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3866 -5.5012 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 -5.0675 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -2.9307 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -2.2142 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -1.9225 -3.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -1.6477 -1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2626 -2.3461 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5853 -1.9071 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8361 -1.9410 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0427 -0.5786 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.4282 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 -0.2611 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -0.3204 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 1.1570 0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9648 1.8801 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 2.0121 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6325 1.0947 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7077 1.2444 4.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1671 2.3471 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 3.2860 4.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 3.1463 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 1.8362 0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 2.6747 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 2.1097 -0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 4.0851 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8830 4.6815 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4477 4.0770 -2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 4.6925 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 4.3534 -1.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 5.6221 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 5.8887 -2.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 6.6103 -0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3463 7.9281 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 8.9895 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7903 9.5469 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 8.2259 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019452 ([D-Val9]laxaphycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.582 5.993 -2.632 0.00 0.00 C+0 HETATM 2 C UNK 0 2.940 4.851 -1.897 0.00 0.00 C+0 HETATM 3 C UNK 0 2.095 5.116 -0.869 0.00 0.00 C+0 HETATM 4 N UNK 0 1.535 3.984 -0.227 0.00 0.00 N+0 HETATM 5 C UNK 0 1.500 3.563 1.118 0.00 0.00 C+0 HETATM 6 O UNK 0 0.349 3.580 1.685 0.00 0.00 O+0 HETATM 7 C UNK 0 2.623 3.099 1.959 0.00 0.00 C+0 HETATM 8 C UNK 0 3.830 3.962 1.986 0.00 0.00 C+0 HETATM 9 C UNK 0 3.488 5.347 2.550 0.00 0.00 C+0 HETATM 10 O UNK 0 4.603 6.153 2.560 0.00 0.00 O+0 HETATM 11 N UNK 0 2.878 1.708 1.648 0.00 0.00 N+0 HETATM 12 C UNK 0 4.096 1.066 1.467 0.00 0.00 C+0 HETATM 13 O UNK 0 4.322 0.037 2.201 0.00 0.00 O+0 HETATM 14 C UNK 0 5.185 1.421 0.521 0.00 0.00 C+0 HETATM 15 C UNK 0 5.622 0.184 -0.236 0.00 0.00 C+0 HETATM 16 C UNK 0 6.813 0.415 -1.103 0.00 0.00 C+0 HETATM 17 C UNK 0 8.035 0.869 -0.339 0.00 0.00 C+0 HETATM 18 C UNK 0 9.214 1.073 -1.287 0.00 0.00 C+0 HETATM 19 C UNK 0 10.436 1.536 -0.531 0.00 0.00 C+0 HETATM 20 C UNK 0 10.096 2.862 0.146 0.00 0.00 C+0 HETATM 21 N UNK 0 5.924 -0.938 0.624 0.00 0.00 N+0 HETATM 22 C UNK 0 5.635 -2.272 0.327 0.00 0.00 C+0 HETATM 23 O UNK 0 6.075 -3.143 1.158 0.00 0.00 O+0 HETATM 24 C UNK 0 4.867 -2.752 -0.865 0.00 0.00 C+0 HETATM 25 N UNK 0 3.470 -2.448 -0.834 0.00 0.00 N+0 HETATM 26 C UNK 0 2.434 -2.908 -0.027 0.00 0.00 C+0 HETATM 27 O UNK 0 1.884 -2.022 0.765 0.00 0.00 O+0 HETATM 28 C UNK 0 1.830 -4.256 0.090 0.00 0.00 C+0 HETATM 29 C UNK 0 1.843 -4.708 1.521 0.00 0.00 C+0 HETATM 30 C UNK 0 3.168 -4.813 2.170 0.00 0.00 C+0 HETATM 31 C UNK 0 4.112 -5.783 1.522 0.00 0.00 C+0 HETATM 32 C UNK 0 2.991 -5.265 3.620 0.00 0.00 C+0 HETATM 33 C UNK 0 2.324 -6.592 3.752 0.00 0.00 C+0 HETATM 34 N UNK 0 2.292 -5.216 -0.873 0.00 0.00 N+0 HETATM 35 C UNK 0 1.682 -6.411 -1.270 0.00 0.00 C+0 HETATM 36 O UNK 0 2.336 -7.505 -1.049 0.00 0.00 O+0 HETATM 37 C UNK 0 0.368 -6.627 -1.922 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.363 -7.621 -1.105 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.653 -7.250 0.306 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.468 -8.362 -1.824 0.00 0.00 C+0 HETATM 41 N UNK 0 -0.262 -5.416 -2.309 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.519 -4.885 -2.313 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.151 -4.838 -3.461 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.415 -4.301 -1.268 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.554 -5.244 -1.087 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.387 -5.501 -2.286 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.309 -5.067 0.211 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.731 -2.931 -1.624 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.787 -2.214 -2.083 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.736 -1.923 -3.362 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.038 -1.648 -1.494 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.263 -2.346 -1.907 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.585 -1.907 -1.435 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.836 -1.941 0.045 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.043 -0.579 -2.009 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.977 -1.428 -0.089 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.722 -0.261 0.626 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.439 -0.320 1.873 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.737 1.157 0.084 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.965 1.880 0.593 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.035 2.012 2.057 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.633 1.095 2.881 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.708 1.244 4.275 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.167 2.347 4.847 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.561 3.286 4.056 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.483 3.146 2.688 0.00 0.00 C+0 HETATM 67 N UNK 0 -3.550 1.836 0.511 0.00 0.00 N+0 HETATM 68 C UNK 0 -2.614 2.675 -0.070 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.437 2.110 -0.340 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.623 4.085 -0.459 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.883 4.681 -0.963 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.448 4.077 -2.202 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.644 4.692 -2.591 0.00 0.00 O+0 HETATM 74 N UNK 0 -1.511 4.353 -1.404 0.00 0.00 N+0 HETATM 75 C UNK 0 -0.902 5.622 -1.522 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.445 5.889 -2.692 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.747 6.610 -0.498 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.346 7.928 -1.042 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.759 8.989 -0.166 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.790 9.547 0.595 0.00 0.00 O+0 HETATM 81 C UNK 0 0.215 8.226 0.694 0.00 0.00 C+0 HETATM 82 N UNK 0 0.562 7.068 -0.148 0.00 0.00 N+0 HETATM 83 C UNK 0 1.816 6.528 -0.530 0.00 0.00 C+0 HETATM 84 O UNK 0 2.812 7.293 -0.600 0.00 0.00 O+0 HETATM 85 H UNK 0 2.831 6.770 -2.905 0.00 0.00 H+0 HETATM 86 H UNK 0 3.991 5.620 -3.584 0.00 0.00 H+0 HETATM 87 H UNK 0 4.443 6.423 -2.079 0.00 0.00 H+0 HETATM 88 H UNK 0 3.165 3.837 -2.222 0.00 0.00 H+0 HETATM 89 H UNK 0 1.038 3.333 -0.948 0.00 0.00 H+0 HETATM 90 H UNK 0 2.231 3.066 3.022 0.00 0.00 H+0 HETATM 91 H UNK 0 4.527 3.530 2.742 0.00 0.00 H+0 HETATM 92 H UNK 0 4.392 4.040 1.054 0.00 0.00 H+0 HETATM 93 H UNK 0 3.202 5.231 3.644 0.00 0.00 H+0 HETATM 94 H UNK 0 2.600 5.730 2.069 0.00 0.00 H+0 HETATM 95 H UNK 0 4.299 7.080 2.388 0.00 0.00 H+0 HETATM 96 H UNK 0 1.980 1.130 1.557 0.00 0.00 H+0 HETATM 97 H UNK 0 6.075 1.799 1.078 0.00 0.00 H+0 HETATM 98 H UNK 0 4.833 2.125 -0.273 0.00 0.00 H+0 HETATM 99 H UNK 0 4.777 -0.089 -0.896 0.00 0.00 H+0 HETATM 100 H UNK 0 7.090 -0.591 -1.531 0.00 0.00 H+0 HETATM 101 H UNK 0 6.586 1.068 -1.951 0.00 0.00 H+0 HETATM 102 H UNK 0 8.334 0.145 0.424 0.00 0.00 H+0 HETATM 103 H UNK 0 7.825 1.842 0.102 0.00 0.00 H+0 HETATM 104 H UNK 0 8.994 1.823 -2.070 0.00 0.00 H+0 HETATM 105 H UNK 0 9.449 0.107 -1.786 0.00 0.00 H+0 HETATM 106 H UNK 0 11.259 1.671 -1.254 0.00 0.00 H+0 HETATM 107 H UNK 0 10.704 0.840 0.289 0.00 0.00 H+0 HETATM 108 H UNK 0 11.065 3.334 0.476 0.00 0.00 H+0 HETATM 109 H UNK 0 9.457 2.634 1.006 0.00 0.00 H+0 HETATM 110 H UNK 0 9.662 3.569 -0.575 0.00 0.00 H+0 HETATM 111 H UNK 0 6.405 -0.711 1.539 0.00 0.00 H+0 HETATM 112 H UNK 0 5.302 -2.232 -1.783 0.00 0.00 H+0 HETATM 113 H UNK 0 5.156 -3.790 -1.007 0.00 0.00 H+0 HETATM 114 H UNK 0 3.138 -1.709 -1.568 0.00 0.00 H+0 HETATM 115 H UNK 0 0.708 -4.157 -0.149 0.00 0.00 H+0 HETATM 116 H UNK 0 1.309 -5.665 1.692 0.00 0.00 H+0 HETATM 117 H UNK 0 1.232 -3.956 2.105 0.00 0.00 H+0 HETATM 118 H UNK 0 3.704 -3.840 2.258 0.00 0.00 H+0 HETATM 119 H UNK 0 3.599 -6.732 1.246 0.00 0.00 H+0 HETATM 120 H UNK 0 4.588 -5.421 0.595 0.00 0.00 H+0 HETATM 121 H UNK 0 4.962 -6.053 2.206 0.00 0.00 H+0 HETATM 122 H UNK 0 3.994 -5.307 4.113 0.00 0.00 H+0 HETATM 123 H UNK 0 2.452 -4.443 4.137 0.00 0.00 H+0 HETATM 124 H UNK 0 1.222 -6.493 3.839 0.00 0.00 H+0 HETATM 125 H UNK 0 2.640 -7.286 2.950 0.00 0.00 H+0 HETATM 126 H UNK 0 2.732 -7.068 4.694 0.00 0.00 H+0 HETATM 127 H UNK 0 3.231 -4.956 -1.329 0.00 0.00 H+0 HETATM 128 H UNK 0 0.670 -7.233 -2.869 0.00 0.00 H+0 HETATM 129 H UNK 0 0.427 -8.468 -0.984 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.693 -6.154 0.477 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.693 -7.617 0.538 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.009 -7.722 1.074 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.254 -8.688 -1.109 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.135 -9.255 -2.372 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.927 -7.667 -2.588 0.00 0.00 H+0 HETATM 136 H UNK 0 0.499 -4.750 -2.743 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.918 -4.244 -0.258 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.035 -6.247 -0.912 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.448 -4.583 -2.899 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.926 -6.270 -2.965 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.387 -5.910 -2.035 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.372 -4.856 0.038 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.832 -4.273 0.848 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.295 -6.010 0.844 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.802 -2.357 -1.495 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.180 -0.586 -1.921 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.140 -3.437 -1.614 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.227 -2.426 -3.043 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.333 -2.660 -1.863 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.950 -1.947 0.226 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.363 -2.809 0.512 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.471 -0.990 0.464 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.320 0.211 -1.815 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.986 -0.338 -1.439 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.347 -0.743 -3.043 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.131 -2.304 0.505 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.777 1.045 -1.004 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.023 2.856 0.091 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.898 1.343 0.270 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.075 0.205 2.466 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.192 0.489 4.878 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.226 2.462 5.920 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.143 4.154 4.572 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.987 3.928 2.134 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.331 1.596 1.561 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.337 4.738 0.443 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.746 5.813 -1.130 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.638 4.667 -0.150 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.688 4.306 -3.021 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.515 3.005 -2.118 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.974 5.199 -1.830 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.165 3.563 -2.010 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.294 6.454 0.445 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.080 8.046 -2.126 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.445 7.880 -0.990 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.289 9.763 -0.778 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.301 10.213 0.091 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.225 7.929 1.658 0.00 0.00 H+0 HETATM 179 H UNK 0 1.087 8.876 0.867 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 CONECT 3 2 4 83 CONECT 4 3 5 89 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 95 CONECT 11 7 12 96 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 97 98 CONECT 15 14 16 21 99 CONECT 16 15 17 100 101 CONECT 17 16 18 102 103 CONECT 18 17 19 104 105 CONECT 19 18 20 106 107 CONECT 20 19 108 109 110 CONECT 21 15 22 111 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 112 113 CONECT 25 24 26 114 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 115 CONECT 29 28 30 116 117 CONECT 30 29 31 32 118 CONECT 31 30 119 120 121 CONECT 32 30 33 122 123 CONECT 33 32 124 125 126 CONECT 34 28 35 127 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 128 CONECT 38 37 39 40 129 CONECT 39 38 130 131 132 CONECT 40 38 133 134 135 CONECT 41 37 42 136 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 48 137 CONECT 45 44 46 47 138 CONECT 46 45 139 140 141 CONECT 47 45 142 143 144 CONECT 48 44 49 145 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 56 146 CONECT 52 51 53 147 148 CONECT 53 52 54 55 149 CONECT 54 53 150 151 152 CONECT 55 53 153 154 155 CONECT 56 51 57 156 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 157 CONECT 60 59 61 158 159 CONECT 61 60 62 66 CONECT 62 61 63 160 CONECT 63 62 64 161 CONECT 64 63 65 162 CONECT 65 64 66 163 CONECT 66 65 61 164 CONECT 67 59 68 165 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 166 CONECT 71 70 72 167 168 CONECT 72 71 73 169 170 CONECT 73 72 171 CONECT 74 70 75 172 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 82 173 CONECT 78 77 79 174 175 CONECT 79 78 80 81 176 CONECT 80 79 177 CONECT 81 79 82 178 179 CONECT 82 81 83 77 CONECT 83 82 84 3 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 14 CONECT 98 14 CONECT 99 15 CONECT 100 16 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 18 CONECT 106 19 CONECT 107 19 CONECT 108 20 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 28 CONECT 116 29 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 44 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 55 CONECT 156 56 CONECT 157 59 CONECT 158 60 CONECT 159 60 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 70 CONECT 167 71 CONECT 168 71 CONECT 169 72 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 77 CONECT 174 78 CONECT 175 78 CONECT 176 79 CONECT 177 80 CONECT 178 81 CONECT 179 81 MASTER 0 0 0 0 0 0 0 0 179 0 362 0 END SMILES for NP0019452 ([D-Val9]laxaphycin A)[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0019452 ([D-Val9]laxaphycin A)InChI=1S/C59H95N11O14/c1-11-14-16-21-38-29-47(74)62-41(22-24-71)52(77)63-40(13-3)59(84)70-32-39(73)30-46(70)56(81)64-42(23-25-72)53(78)66-45(28-37-19-17-15-18-20-37)54(79)65-43(26-33(4)5)55(80)68-50(35(8)9)58(83)69-49(34(6)7)57(82)67-44(27-36(10)12-2)51(76)60-31-48(75)61-38/h13,15,17-20,33-36,38-39,41-46,49-50,71-73H,11-12,14,16,21-32H2,1-10H3,(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,81)(H,65,79)(H,66,78)(H,67,82)(H,68,80)(H,69,83)/b40-13+/t36-,38-,39-,41+,42+,43-,44+,45-,46+,49-,50+/m1/s1 3D Structure for NP0019452 ([D-Val9]laxaphycin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H95N11O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1182.4720 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1181.70600 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,9R,12S,15R,18S,24R,28S,31E,35R,36aS)-6-benzyl-31-ethylidene-35-hydroxy-3,28-bis(2-hydroxyethyl)-18-[(2R)-2-methylbutyl]-9-(2-methylpropyl)-24-pentyl-12,15-bis(propan-2-yl)-hexatriacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,9R,12S,15R,18S,24R,28S,31E,35R,36aS)-6-benzyl-31-ethylidene-35-hydroxy-3,28-bis(2-hydroxyethyl)-12,15-diisopropyl-18-[(2R)-2-methylbutyl]-9-(2-methylpropyl)-24-pentyl-tetracosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@@H]1CC(=O)N[C@@H](CCO)C(=O)N\C(=C\C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCO)C(=O)N[C@H](CC2=CC=CC=C2)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](CC(C)CC)C(=O)NCC(=O)N1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H95N11O14/c1-11-14-16-21-38-29-47(74)62-41(22-24-71)52(77)63-40(13-3)59(84)70-32-39(73)30-46(70)56(81)64-42(23-25-72)53(78)66-45(28-37-19-17-15-18-20-37)54(79)65-43(26-33(4)5)55(80)68-50(35(8)9)58(83)69-49(34(6)7)57(82)67-44(27-36(10)12-2)51(76)60-31-48(75)61-38/h13,15,17-20,33-36,38-39,41-46,49-50,71-73H,11-12,14,16,21-32H2,1-10H3,(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,81)(H,65,79)(H,66,78)(H,67,82)(H,68,80)(H,69,83)/b40-13+/t36?,38-,39-,41+,42+,43-,44+,45-,46+,49-,50+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JDIQJPVBGVPFRY-XJEZQSFJSA-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 peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA025836 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682312 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
