Showing NP-Card for Nostoweipeptin W1 (NP0013255)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:40:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nostoweipeptin W1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nostoweipeptin W1 is found in Nostoc. Nostoweipeptin W1 was first documented in 2014 (PMID: 25203327). Based on a literature review very few articles have been published on Nostoweipeptin W1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013255 (Nostoweipeptin W1)
Mrv1652307042106563D
173179 0 0 0 0 999 V2000
6.3450 4.5212 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 4.4915 -0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1580 3.6830 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5035 4.3656 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 3.4528 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7371 4.7050 0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 5.1194 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 5.4655 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 5.2184 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1683 6.0996 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5340 7.5278 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3243 8.2637 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 7.7612 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 3.9272 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 3.5268 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 2.9700 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 3.6408 -1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4938 4.4060 -1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3974 3.7377 -2.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5337 2.4460 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 1.0966 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 0.3356 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9425 0.8781 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3861 1.1968 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8524 -1.9408 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -2.8342 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -2.6767 1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6111 -5.4447 -0.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.9095 -5.2946 1.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5229 -5.1722 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -5.8392 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -6.0258 2.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -6.3107 -0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0831 -7.7083 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5160 -8.5050 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7555 -9.8350 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -7.8178 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9004 -6.6154 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -5.8029 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -5.9067 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -4.8861 -1.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7764 -5.7978 -2.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1262 -6.0530 -2.8753 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3619 -5.2818 -3.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -5.5910 -1.7814 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3702 -4.3661 -1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 -3.0621 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -2.6847 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -2.0423 -0.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5258 -2.6687 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6375 -3.4002 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -1.1902 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 0.1851 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 0.8208 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.1038 1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2394 0.6469 2.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7154 0.5176 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -0.6762 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7155 -0.7562 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5136 0.3490 2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8767 0.2253 2.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9036 1.5402 2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 1.6186 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 1.3249 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 2.4937 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 2.8126 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 3.4816 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 5.0359 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8932 4.2032 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 5.5980 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 2.6872 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 4.1574 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 4.0664 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 5.4665 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 2.9700 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 5.4599 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 5.8543 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 6.0879 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 5.7451 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 8.0399 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 8.0875 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 8.0420 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 9.3583 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 8.8281 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 7.1598 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 7.6577 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 3.0795 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4817 2.2840 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4432 -0.4474 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0234 -5.3352 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -6.3097 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7113 -1.4715 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -1.8496 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 -3.2488 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 -3.3165 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7377 -1.7557 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 2.0711 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 -0.1814 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0259 1.5292 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7727 -1.5636 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1587 -1.7160 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3530 -0.0460 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5515 2.3762 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0872 2.5730 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013255 (Nostoweipeptin W1)
RDKit 3D
173179 0 0 0 0 0 0 0 0999 V2000
6.3450 4.5212 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 4.4915 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 3.6830 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5035 4.3656 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 3.4528 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7371 4.7050 0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 5.1194 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 5.4655 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 5.2184 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1683 6.0996 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 7.5278 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3243 8.2637 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 7.7612 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 3.9272 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 3.5268 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 2.9700 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 3.6408 -1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4938 4.4060 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 4.1462 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3974 3.7377 -2.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 3.0463 -3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 2.4460 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 1.0966 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 0.3356 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3723 0.6843 -0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 0.8781 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 0.7989 1.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3861 1.1968 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9876 0.4186 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4233 0.6886 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3803 -0.0753 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0900 1.2228 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
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85173 1 0
M END
3D SDF for NP0013255 (Nostoweipeptin W1)
Mrv1652307042106563D
173179 0 0 0 0 999 V2000
6.3450 4.5212 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 4.4915 -0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1580 3.6830 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5035 4.3656 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 3.4528 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7371 4.7050 0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 5.1194 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 5.4655 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 5.2184 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1683 6.0996 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5340 7.5278 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3243 8.2637 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 7.7612 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 3.9272 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 3.5268 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 2.9700 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 3.6408 -1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7835 -7.8178 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9004 -6.6154 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -5.8029 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -5.9067 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -4.8861 -1.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7764 -5.7978 -2.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3619 -5.2818 -3.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -5.5910 -1.7814 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5844 -2.6847 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5258 -2.6687 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6375 -3.4002 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -1.1902 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 0.1851 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 0.8208 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.1038 1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2394 0.6469 2.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7154 0.5176 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -0.6762 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8767 0.2253 2.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5288 1.6186 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 1.3249 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 2.4937 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 2.8126 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 3.4816 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 5.0359 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8854 5.1334 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 4.2032 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 5.5980 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 2.6872 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 4.1574 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 4.0664 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 5.4665 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 2.9700 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 5.4599 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 5.8543 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7600 5.7451 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3725 8.0399 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 8.0875 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 8.0420 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 9.3583 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 8.8281 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 7.1598 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 7.6577 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 3.0795 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4771 0.6934 3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4432 -0.4474 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1534 1.3857 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4719 2.8234 4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3837 -0.0526 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0101 -1.3600 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -1.3469 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0709 -6.1182 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2653 -8.5492 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 -10.3052 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -8.5363 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -7.6310 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -4.1173 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -5.3232 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -6.7910 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3290 -7.1283 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -4.4222 -3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -5.3352 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -6.3097 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7113 -1.4715 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -1.8496 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 -3.2488 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 -3.3165 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7377 -1.7557 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 2.0711 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 -0.1814 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0259 1.5292 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7727 -1.5636 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1587 -1.7160 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3530 -0.0460 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5515 2.3762 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0872 2.5730 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 0.3941 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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67 68 1 0 0 0 0
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76 77 1 0 0 0 0
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81 83 1 0 0 0 0
83 84 2 0 0 0 0
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85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 5 1 0 0 0 0
22 17 1 0 0 0 0
36 31 1 0 0 0 0
51 46 1 0 0 0 0
59 54 1 0 0 0 0
67 62 1 0 0 0 0
84 78 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 6 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 6 0 0 0
6 98 1 0 0 0 0
9 99 1 1 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 6 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
17110 1 6 0 0 0
18111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 6 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 0 0 0 0
21118 1 0 0 0 0
25119 1 1 0 0 0
26120 1 0 0 0 0
29121 1 1 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
32124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 0 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
46137 1 6 0 0 0
47138 1 0 0 0 0
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49141 1 0 0 0 0
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49143 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
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57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
62153 1 1 0 0 0
63154 1 0 0 0 0
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71162 1 0 0 0 0
72163 1 0 0 0 0
73164 1 0 0 0 0
76165 1 6 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
79168 1 0 0 0 0
80169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013255
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])OC(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]5([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H86N10O16/c1-9-35(6)51-56(81)63-43(22-38-15-17-39(74)18-16-38)52(77)64-44(30-72)57(82)70-28-40(75)24-48(70)60(85)71-29-41(76)25-49(71)59(84)69-27-34(5)21-50(69)61(86)87-31-45(65-54(79)46(67(8)36(7)73)23-37-13-11-10-12-14-37)58(83)68-26-33(4)20-47(68)55(80)62-42(19-32(2)3)53(78)66-51/h10-18,32-35,40-51,72,74-76H,9,19-31H2,1-8H3,(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,78)/t33-,34-,35-,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-/m0/s1
> <INCHI_KEY>
MMBXLTIUUMSPLR-VRJRVMSLSA-N
> <FORMULA>
C61H86N10O16
> <MOLECULAR_WEIGHT>
1215.413
> <EXACT_MASS>
1214.622326729
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
128.50227659355295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S,5R,7S,11S,13S,17S,21S,23S,26R,29S,32S,35R,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide
> <ALOGPS_LOGP>
1.01
> <JCHEM_LOGP>
-1.6737342370000023
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.439167582899133
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49790745691823
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8877039652037917
> <JCHEM_POLAR_SURFACE_AREA>
354.2699999999999
> <JCHEM_REFRACTIVITY>
310.9341000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,5R,7S,11S,13S,17S,21S,23S,26R,29S,32S,35R,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013255 (Nostoweipeptin W1)
RDKit 3D
173179 0 0 0 0 0 0 0 0999 V2000
6.3450 4.5212 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 4.4915 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 3.6830 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5035 4.3656 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 3.4528 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7371 4.7050 0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 5.1194 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 5.4655 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 5.2184 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1683 6.0996 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 7.5278 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3243 8.2637 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 7.7612 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 3.9272 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 3.5268 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 2.9700 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 3.6408 -1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4938 4.4060 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 4.1462 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3974 3.7377 -2.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 3.0463 -3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 2.4460 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 1.0966 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 0.3356 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 0.3598 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3723 0.6843 -0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 0.8781 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 0.7989 1.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3861 1.1968 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9876 0.4186 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4233 0.6886 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3803 -0.0753 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 0.1867 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0900 1.2228 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1411 2.0142 3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8062 1.7254 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1276 1.0771 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8156 2.2199 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2251 -0.1666 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9729 -0.3044 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -1.1649 -0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -1.1634 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 -1.9408 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -2.8342 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -2.6767 1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 -4.0590 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8280 -4.4853 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -5.4447 -0.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0669 -5.0578 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 -5.2946 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -5.1722 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -5.8392 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -6.0258 2.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -6.3107 -0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0831 -7.7083 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -8.5050 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7555 -9.8350 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -7.8178 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 -6.6154 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -5.8029 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -5.9067 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -4.8861 -1.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7764 -5.7978 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -6.0530 -2.8753 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3619 -5.2818 -3.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -5.5910 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 -4.3661 -1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 -3.0621 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -2.6847 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -2.0423 -0.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5258 -2.6687 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 -3.4002 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -1.1902 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9849 0.1851 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 0.8208 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.1038 1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2394 0.6469 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 0.5176 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -0.6762 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7155 -0.7562 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5136 0.3490 2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8767 0.2253 2.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9036 1.5402 2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 1.6186 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 1.3249 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 2.4937 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 2.8126 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 3.4816 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 5.0359 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8854 5.1334 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 4.2032 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 5.5980 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 2.6872 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 4.1574 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 4.0664 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6193 5.4665 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 2.9700 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 5.4599 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 5.8543 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 6.0879 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 5.7451 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0553 8.0875 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013255 (Nostoweipeptin W1)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 6.345 4.521 -1.667 0.00 0.00 C+0 HETATM 2 C UNK 0 5.366 4.492 -0.478 0.00 0.00 C+0 HETATM 3 C UNK 0 4.158 3.683 -0.867 0.00 0.00 C+0 HETATM 4 C UNK 0 3.503 4.366 -2.039 0.00 0.00 C+0 HETATM 5 C UNK 0 3.176 3.453 0.210 0.00 0.00 C+0 HETATM 6 N UNK 0 2.737 4.705 0.757 0.00 0.00 N+0 HETATM 7 C UNK 0 1.517 5.119 1.279 0.00 0.00 C+0 HETATM 8 O UNK 0 1.575 5.465 2.543 0.00 0.00 O+0 HETATM 9 C UNK 0 0.197 5.218 0.611 0.00 0.00 C+0 HETATM 10 C UNK 0 0.168 6.100 -0.599 0.00 0.00 C+0 HETATM 11 C UNK 0 0.534 7.528 -0.365 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.324 8.264 0.604 0.00 0.00 C+0 HETATM 13 C UNK 0 1.983 7.761 -0.042 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.378 3.927 0.470 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.639 3.527 -0.045 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.492 2.970 0.767 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.158 3.641 -1.393 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.494 4.406 -1.409 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.936 4.146 -2.831 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.397 3.738 -2.783 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.041 3.046 -3.354 0.00 0.00 C+0 HETATM 22 N UNK 0 -2.534 2.446 -2.105 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.426 1.097 -1.746 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.739 0.336 -2.549 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.967 0.360 -0.584 0.00 0.00 C+0 HETATM 26 N UNK 0 -4.372 0.684 -0.337 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.942 0.878 0.919 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.291 0.799 1.990 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.386 1.197 1.077 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.988 0.419 2.218 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.423 0.689 2.433 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.380 -0.075 1.827 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.700 0.187 2.029 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.090 1.223 2.844 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.141 2.014 3.472 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.806 1.725 3.249 0.00 0.00 C+0 HETATM 37 N UNK 0 -7.128 1.077 -0.162 0.00 0.00 N+0 HETATM 38 C UNK 0 -7.816 2.220 -0.770 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.225 -0.167 -0.847 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.973 -0.304 -2.107 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.651 -1.165 -0.348 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.052 -1.163 -0.926 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.852 -1.941 0.206 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.884 -2.834 0.517 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.133 -2.677 1.530 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.616 -4.059 -0.285 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.828 -4.485 -1.087 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.611 -5.445 -0.213 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.067 -5.058 -0.126 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.910 -5.295 1.120 0.00 0.00 C+0 HETATM 51 N UNK 0 -1.523 -5.172 0.681 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.316 -5.839 0.981 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.049 -6.026 2.193 0.00 0.00 O+0 HETATM 54 C UNK 0 0.617 -6.311 -0.100 0.00 0.00 C+0 HETATM 55 C UNK 0 0.083 -7.708 -0.454 0.00 0.00 C+0 HETATM 56 C UNK 0 0.516 -8.505 0.746 0.00 0.00 C+0 HETATM 57 O UNK 0 0.756 -9.835 0.359 0.00 0.00 O+0 HETATM 58 C UNK 0 1.784 -7.818 1.209 0.00 0.00 C+0 HETATM 59 N UNK 0 1.900 -6.615 0.414 0.00 0.00 N+0 HETATM 60 C UNK 0 3.055 -5.803 0.130 0.00 0.00 C+0 HETATM 61 O UNK 0 4.041 -5.907 0.899 0.00 0.00 O+0 HETATM 62 C UNK 0 3.049 -4.886 -1.038 0.00 0.00 C+0 HETATM 63 C UNK 0 2.776 -5.798 -2.253 0.00 0.00 C+0 HETATM 64 C UNK 0 4.126 -6.053 -2.875 0.00 0.00 C+0 HETATM 65 O UNK 0 4.362 -5.282 -3.987 0.00 0.00 O+0 HETATM 66 C UNK 0 5.076 -5.591 -1.781 0.00 0.00 C+0 HETATM 67 N UNK 0 4.370 -4.366 -1.304 0.00 0.00 N+0 HETATM 68 C UNK 0 4.847 -3.062 -1.200 0.00 0.00 C+0 HETATM 69 O UNK 0 5.584 -2.685 -2.210 0.00 0.00 O+0 HETATM 70 C UNK 0 4.660 -2.042 -0.144 0.00 0.00 C+0 HETATM 71 C UNK 0 4.526 -2.669 1.232 0.00 0.00 C+0 HETATM 72 O UNK 0 5.638 -3.400 1.562 0.00 0.00 O+0 HETATM 73 N UNK 0 5.830 -1.190 -0.111 0.00 0.00 N+0 HETATM 74 C UNK 0 5.985 0.185 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 6.489 0.821 -1.033 0.00 0.00 O+0 HETATM 76 C UNK 0 5.676 1.104 1.118 0.00 0.00 C+0 HETATM 77 C UNK 0 6.239 0.647 2.463 0.00 0.00 C+0 HETATM 78 C UNK 0 7.715 0.518 2.451 0.00 0.00 C+0 HETATM 79 C UNK 0 8.341 -0.676 2.147 0.00 0.00 C+0 HETATM 80 C UNK 0 9.716 -0.756 2.144 0.00 0.00 C+0 HETATM 81 C UNK 0 10.514 0.349 2.444 0.00 0.00 C+0 HETATM 82 O UNK 0 11.877 0.225 2.429 0.00 0.00 O+0 HETATM 83 C UNK 0 9.904 1.540 2.747 0.00 0.00 C+0 HETATM 84 C UNK 0 8.529 1.619 2.749 0.00 0.00 C+0 HETATM 85 N UNK 0 4.263 1.325 1.276 0.00 0.00 N+0 HETATM 86 C UNK 0 3.500 2.494 1.268 0.00 0.00 C+0 HETATM 87 O UNK 0 2.957 2.813 2.409 0.00 0.00 O+0 HETATM 88 H UNK 0 6.539 3.482 -1.975 0.00 0.00 H+0 HETATM 89 H UNK 0 7.262 5.036 -1.364 0.00 0.00 H+0 HETATM 90 H UNK 0 5.885 5.133 -2.471 0.00 0.00 H+0 HETATM 91 H UNK 0 5.893 4.203 0.413 0.00 0.00 H+0 HETATM 92 H UNK 0 5.055 5.598 -0.425 0.00 0.00 H+0 HETATM 93 H UNK 0 4.509 2.687 -1.315 0.00 0.00 H+0 HETATM 94 H UNK 0 2.407 4.157 -2.078 0.00 0.00 H+0 HETATM 95 H UNK 0 3.994 4.066 -3.003 0.00 0.00 H+0 HETATM 96 H UNK 0 3.619 5.466 -2.000 0.00 0.00 H+0 HETATM 97 H UNK 0 2.272 2.970 -0.321 0.00 0.00 H+0 HETATM 98 H UNK 0 3.510 5.460 0.780 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.415 5.854 1.365 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.925 6.088 -0.926 0.00 0.00 H+0 HETATM 101 H UNK 0 0.760 5.745 -1.460 0.00 0.00 H+0 HETATM 102 H UNK 0 0.373 8.040 -1.368 0.00 0.00 H+0 HETATM 103 H UNK 0 0.055 8.088 1.642 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.405 8.042 0.508 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.215 9.358 0.433 0.00 0.00 H+0 HETATM 106 H UNK 0 2.282 8.828 -0.259 0.00 0.00 H+0 HETATM 107 H UNK 0 2.667 7.160 -0.652 0.00 0.00 H+0 HETATM 108 H UNK 0 2.212 7.658 1.051 0.00 0.00 H+0 HETATM 109 H UNK 0 0.192 3.079 0.812 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.507 4.206 -2.110 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.369 5.463 -1.177 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.155 3.887 -0.672 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.868 5.061 -3.458 0.00 0.00 H+0 HETATM 114 H UNK 0 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UNK 0 -8.384 -1.336 -2.247 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.887 0.349 -2.079 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.010 -1.360 -1.470 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.256 -1.347 -1.677 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.719 -3.961 -0.898 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.490 -3.680 -1.387 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.491 -4.995 -2.035 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.497 -6.464 -0.627 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.483 -5.150 -1.150 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.156 -4.026 0.262 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.576 -5.791 0.507 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.071 -6.118 1.808 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.248 -4.315 1.534 0.00 0.00 H+0 HETATM 146 H UNK 0 0.578 -5.623 -0.961 0.00 0.00 H+0 HETATM 147 H UNK 0 0.487 -8.103 -1.383 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.031 -7.626 -0.460 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.265 -8.549 1.525 0.00 0.00 H+0 HETATM 150 H UNK 0 1.306 -10.305 1.036 0.00 0.00 H+0 HETATM 151 H UNK 0 2.626 -8.536 0.988 0.00 0.00 H+0 HETATM 152 H UNK 0 1.813 -7.631 2.286 0.00 0.00 H+0 HETATM 153 H UNK 0 2.278 -4.117 -0.955 0.00 0.00 H+0 HETATM 154 H UNK 0 2.132 -5.323 -2.990 0.00 0.00 H+0 HETATM 155 H UNK 0 2.395 -6.791 -1.942 0.00 0.00 H+0 HETATM 156 H UNK 0 4.329 -7.128 -3.046 0.00 0.00 H+0 HETATM 157 H UNK 0 3.911 -4.422 -3.909 0.00 0.00 H+0 HETATM 158 H UNK 0 6.023 -5.335 -2.268 0.00 0.00 H+0 HETATM 159 H UNK 0 5.251 -6.310 -0.996 0.00 0.00 H+0 HETATM 160 H UNK 0 3.711 -1.472 -0.289 0.00 0.00 H+0 HETATM 161 H UNK 0 4.356 -1.850 1.995 0.00 0.00 H+0 HETATM 162 H UNK 0 3.581 -3.249 1.270 0.00 0.00 H+0 HETATM 163 H UNK 0 5.771 -3.317 2.556 0.00 0.00 H+0 HETATM 164 H UNK 0 6.738 -1.756 -0.213 0.00 0.00 H+0 HETATM 165 H UNK 0 6.254 2.071 0.966 0.00 0.00 H+0 HETATM 166 H UNK 0 5.715 -0.181 2.916 0.00 0.00 H+0 HETATM 167 H UNK 0 6.026 1.529 3.144 0.00 0.00 H+0 HETATM 168 H UNK 0 7.773 -1.564 1.914 0.00 0.00 H+0 HETATM 169 H UNK 0 10.159 -1.716 1.899 0.00 0.00 H+0 HETATM 170 H UNK 0 12.353 -0.046 3.284 0.00 0.00 H+0 HETATM 171 H UNK 0 10.552 2.376 2.975 0.00 0.00 H+0 HETATM 172 H UNK 0 8.087 2.573 2.992 0.00 0.00 H+0 HETATM 173 H UNK 0 3.745 0.394 1.445 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 5 93 CONECT 4 3 94 95 96 CONECT 5 3 6 86 97 CONECT 6 5 7 98 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 99 CONECT 10 9 11 100 101 CONECT 11 10 12 13 102 CONECT 12 11 103 104 105 CONECT 13 11 106 107 108 CONECT 14 9 15 109 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 110 CONECT 18 17 19 111 112 CONECT 19 18 20 21 113 CONECT 20 19 114 115 116 CONECT 21 19 22 117 118 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 42 119 CONECT 26 25 27 120 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 37 121 CONECT 30 29 31 122 123 CONECT 31 30 32 36 CONECT 32 31 33 124 CONECT 33 32 34 125 CONECT 34 33 35 126 CONECT 35 34 36 127 CONECT 36 35 31 128 CONECT 37 29 38 39 CONECT 38 37 129 130 131 CONECT 39 37 40 41 CONECT 40 39 132 133 134 CONECT 41 39 CONECT 42 25 43 135 136 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 137 CONECT 47 46 48 138 139 CONECT 48 47 49 50 140 CONECT 49 48 141 142 143 CONECT 50 48 51 144 145 CONECT 51 50 52 46 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 146 CONECT 55 54 56 147 148 CONECT 56 55 57 58 149 CONECT 57 56 150 CONECT 58 56 59 151 152 CONECT 59 58 60 54 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 153 CONECT 63 62 64 154 155 CONECT 64 63 65 66 156 CONECT 65 64 157 CONECT 66 64 67 158 159 CONECT 67 66 68 62 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 73 160 CONECT 71 70 72 161 162 CONECT 72 71 163 CONECT 73 70 74 164 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 85 165 CONECT 77 76 78 166 167 CONECT 78 77 79 84 CONECT 79 78 80 168 CONECT 80 79 81 169 CONECT 81 80 82 83 CONECT 82 81 170 CONECT 83 81 84 171 CONECT 84 83 78 172 CONECT 85 76 86 173 CONECT 86 85 87 5 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 17 CONECT 111 18 CONECT 112 18 CONECT 113 19 CONECT 114 20 CONECT 115 20 CONECT 116 20 CONECT 117 21 CONECT 118 21 CONECT 119 25 CONECT 120 26 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 36 CONECT 129 38 CONECT 130 38 CONECT 131 38 CONECT 132 40 CONECT 133 40 CONECT 134 40 CONECT 135 42 CONECT 136 42 CONECT 137 46 CONECT 138 47 CONECT 139 47 CONECT 140 48 CONECT 141 49 CONECT 142 49 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 62 CONECT 154 63 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 66 CONECT 160 70 CONECT 161 71 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 76 CONECT 166 77 CONECT 167 77 CONECT 168 79 CONECT 169 80 CONECT 170 82 CONECT 171 83 CONECT 172 84 CONECT 173 85 MASTER 0 0 0 0 0 0 0 0 173 0 358 0 END SMILES for NP0013255 (Nostoweipeptin W1)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])OC(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)[C@@]5([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0013255 (Nostoweipeptin W1)InChI=1S/C61H86N10O16/c1-9-35(6)51-56(81)63-43(22-38-15-17-39(74)18-16-38)52(77)64-44(30-72)57(82)70-28-40(75)24-48(70)60(85)71-29-41(76)25-49(71)59(84)69-27-34(5)21-50(69)61(86)87-31-45(65-54(79)46(67(8)36(7)73)23-37-13-11-10-12-14-37)58(83)68-26-33(4)20-47(68)55(80)62-42(19-32(2)3)53(78)66-51/h10-18,32-35,40-51,72,74-76H,9,19-31H2,1-8H3,(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,78)/t33-,34-,35-,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-/m0/s1 3D Structure for NP0013255 (Nostoweipeptin W1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H86N10O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1215.4130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1214.62233 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S,5R,7S,11S,13S,17S,21S,23S,26R,29S,32S,35R,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S,5R,7S,11S,13S,17S,21S,23S,26R,29S,32S,35R,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octaazapentacyclo[35.3.0.0^{3,7}.0^{9,13}.0^{19,23}]tetracontan-17-yl]-2-(N-methylacetamido)-3-phenylpropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)C(COC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H86N10O16/c1-9-35(6)51-56(81)63-43(22-38-15-17-39(74)18-16-38)52(77)64-44(30-72)57(82)70-28-40(75)24-48(70)60(85)71-29-41(76)25-49(71)59(84)69-27-34(5)21-50(69)61(86)87-31-45(65-54(79)46(67(8)36(7)73)23-37-13-11-10-12-14-37)58(83)68-26-33(4)20-47(68)55(80)62-42(19-32(2)3)53(78)66-51/h10-18,32-35,40-51,72,74-76H,9,19-31H2,1-8H3,(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,78)/t33-,34-,35-,40+,41+,42+,43-,44?,45?,46-,47-,48-,49-,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MMBXLTIUUMSPLR-VRJRVMSLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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