Showing NP-Card for Anacyclamide C10 (NP0008907)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:23:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008907 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide C10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide C10 is found in Anabaena sp. 90. Based on a literature review very few articles have been published on 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[2-(C-hydroxycarbonimidoyl)ethyl]-18-[(C-hydroxycarbonimidoyl)methyl]-3-(hydroxymethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-28-oxo-27-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008907 (Anacyclamide C10)
Mrv1652307012120293D
150154 0 0 0 0 999 V2000
8.7047 0.0066 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 -0.1776 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2038 -0.3262 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 0.9671 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5105 0.7849 1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -0.4013 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 -0.6325 2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -1.4638 0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6336 -2.7826 1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 -3.8199 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -4.2805 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -4.4767 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6279 -5.2684 -0.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4573 -6.3129 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -7.5881 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -8.5047 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -8.1627 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -6.8966 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -5.9834 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -3.5195 -0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -3.1162 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -1.8507 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.8800 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4623 -5.3594 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0950 -5.9096 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3975 -7.1559 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5606 -0.2463 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9473 -1.5245 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0694 -1.4534 1.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4531 -0.1646 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5341 0.4350 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 1.8069 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7064 2.5504 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6481 1.9516 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5132 0.5853 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 1.2047 -0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 1.9740 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9710 3.2632 0.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2280 3.9327 0.6736 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1120 4.2356 -0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6555 4.8667 1.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3212 3.4127 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.4886 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3446 6.9186 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.2016 1.8601 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.6651 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2504 -1.2956 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2307 -5.2559 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -4.5534 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -5.7525 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -7.8852 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -9.5149 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -8.9136 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 -6.6320 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -4.9899 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -3.0740 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3930 0.9902 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 3.0760 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 3.4880 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 4.9752 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5948 4.8718 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9498 5.8430 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 5.2042 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 4.3509 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 4.7236 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 7.2732 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 6.8653 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 7.0274 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 4.7773 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 5.4872 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 7.4671 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 7.1582 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4141 6.8830 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 5.4588 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 3.4929 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 5.7679 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 4.8634 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 4.6253 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 5.2649 -3.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7860 2.5796 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 3.1746 -3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 14 1 0 0 0 0
50 42 1 0 0 0 0
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50 45 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 6 0 0 0
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M END
3D MOL for NP0008907 (Anacyclamide C10)
RDKit 3D
150154 0 0 0 0 0 0 0 0999 V2000
8.7047 0.0066 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 -0.1776 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2038 -0.3262 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 0.9671 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5105 0.7849 1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -0.4013 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 -0.6325 2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -1.4638 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -2.7826 1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 -3.8199 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -4.2805 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -4.4767 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6279 -5.2684 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -6.3129 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -7.5881 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -8.5047 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -8.1627 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -6.8966 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -5.9834 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -3.5195 -0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -3.1162 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -1.8507 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.8800 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4623 -5.3594 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -5.9096 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3595 -5.2526 -2.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -7.1559 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -3.3006 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -2.3746 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3898 0.0710 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9473 -1.5245 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5341 0.4350 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3212 3.4127 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0487 3.1315 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 2.5849 -1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 1.3001 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 0.2808 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4518 -9.5149 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5421 7.1582 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7860 2.5796 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 3.1746 -3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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12 13 1 0
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77149 1 0
77150 1 0
M END
3D SDF for NP0008907 (Anacyclamide C10)
Mrv1652307012120293D
150154 0 0 0 0 999 V2000
8.7047 0.0066 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 -0.1776 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2038 -0.3262 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 0.9671 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5105 0.7849 1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -0.4013 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6336 -2.7826 1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 -3.8199 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 -4.2805 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -4.4767 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4573 -6.3129 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -7.5881 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -8.5047 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -8.1627 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -6.8966 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6892 -3.1162 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5341 0.4350 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6555 4.8667 1.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3212 3.4127 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.4886 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3446 6.9186 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1349 7.4765 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9681 4.9540 -1.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 3.8524 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 2.9482 -2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 3.6348 -0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0412 4.8353 -1.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.2016 1.8601 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.6651 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6296 -6.6320 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -4.9899 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -3.0740 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 43 2 0 0 0 0
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44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
40 51 1 0 0 0 0
51 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
57 59 2 0 0 0 0
54 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 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
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 4 1 0 0 0 0
19 14 1 0 0 0 0
50 42 1 0 0 0 0
78 74 1 0 0 0 0
50 45 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 6 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 1 0 0 0
5 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
12 93 1 1 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
15 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 0 0 0 0
23102 1 1 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
28107 1 0 0 0 0
31108 1 1 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
37115 1 0 0 0 0
40116 1 1 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
51125 1 0 0 0 0
54126 1 1 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
56130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
60133 1 0 0 0 0
63134 1 1 0 0 0
64135 1 0 0 0 0
64136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 0 0 0 0
68139 1 1 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
70142 1 0 0 0 0
71143 1 0 0 0 0
74144 1 1 0 0 0
75145 1 0 0 0 0
75146 1 0 0 0 0
76147 1 0 0 0 0
76148 1 0 0 0 0
77149 1 0 0 0 0
77150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008907
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[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])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H70N14O14/c1-26(2)43-52(80)66-19-9-14-38(66)51(79)64-37(25-67)50(78)58-27(3)44(72)59-32(15-17-39(53)68)46(74)62-35(21-29-23-56-31-13-8-7-12-30(29)31)48(76)60-33(16-18-40(54)69)47(75)63-36(22-41(55)70)49(77)61-34(20-28-10-5-4-6-11-28)45(73)57-24-42(71)65-43/h4-8,10-13,23,26-27,32-38,43,56,67H,9,14-22,24-25H2,1-3H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,57,73)(H,58,78)(H,59,72)(H,60,76)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,71)/t27-,32-,33-,34-,35-,36-,37-,38-,43-/m0/s1
> <INCHI_KEY>
COQVACBVGPOPNC-PNZSFUNOSA-N
> <FORMULA>
C52H70N14O14
> <MOLECULAR_WEIGHT>
1115.216
> <EXACT_MASS>
1114.51959299
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
114.97051415801873
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-9-(2-carbamoylethyl)-18-(carbamoylmethyl)-3-(hydroxymethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-27-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-6.178229815999999
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.643525734702392
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.281795318788143
> <JCHEM_POLAR_SURFACE_AREA>
447.4999999999999
> <JCHEM_REFRACTIVITY>
280.1158000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-9-(2-carbamoylethyl)-18-(carbamoylmethyl)-3-(hydroxymethyl)-12-(1H-indol-3-ylmethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008907 (Anacyclamide C10)
RDKit 3D
150154 0 0 0 0 0 0 0 0999 V2000
8.7047 0.0066 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 -0.1776 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2038 -0.3262 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5888 0.9671 0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5105 0.7849 1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -0.4013 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 -0.6325 2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -1.4638 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7412 -4.2805 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4573 -6.3129 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -7.5881 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -8.5047 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -8.1627 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7438 -5.9834 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6892 -3.1162 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3212 3.4127 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 5.4886 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3446 6.9186 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3075 2.9482 -2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 3.6348 -0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0412 4.8353 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 4.5374 -2.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 3.1315 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 2.5849 -1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 1.3001 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 0.2808 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.2421 -0.7200 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6295 -0.9844 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2016 1.8601 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.6651 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2504 -1.2956 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2307 -5.2559 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9743 -5.7525 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -7.8852 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -9.5149 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -8.9136 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 -6.6320 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -4.9899 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -3.0740 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
2 4 1 0
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6 8 1 0
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20101 1 0
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41117 1 0
41118 1 0
43119 1 0
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51125 1 0
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63134 1 1
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69141 1 0
70142 1 0
71143 1 0
74144 1 1
75145 1 0
75146 1 0
76147 1 0
76148 1 0
77149 1 0
77150 1 0
M END
PDB for NP0008907 (Anacyclamide C10)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 8.705 0.007 -0.713 0.00 0.00 C+0 HETATM 2 C UNK 0 7.587 -0.178 0.265 0.00 0.00 C+0 HETATM 3 C UNK 0 8.204 -0.326 1.640 0.00 0.00 C+0 HETATM 4 C UNK 0 6.589 0.967 0.230 0.00 0.00 C+0 HETATM 5 N UNK 0 5.511 0.785 1.173 0.00 0.00 N+0 HETATM 6 C UNK 0 4.878 -0.401 1.532 0.00 0.00 C+0 HETATM 7 O UNK 0 4.723 -0.633 2.787 0.00 0.00 O+0 HETATM 8 C UNK 0 4.341 -1.464 0.647 0.00 0.00 C+0 HETATM 9 N UNK 0 4.634 -2.783 1.196 0.00 0.00 N+0 HETATM 10 C UNK 0 3.758 -3.820 1.464 0.00 0.00 C+0 HETATM 11 O UNK 0 3.741 -4.281 2.664 0.00 0.00 O+0 HETATM 12 C UNK 0 2.814 -4.477 0.493 0.00 0.00 C+0 HETATM 13 C UNK 0 3.628 -5.268 -0.538 0.00 0.00 C+0 HETATM 14 C UNK 0 4.457 -6.313 0.071 0.00 0.00 C+0 HETATM 15 C UNK 0 3.990 -7.588 0.278 0.00 0.00 C+0 HETATM 16 C UNK 0 4.843 -8.505 0.855 0.00 0.00 C+0 HETATM 17 C UNK 0 6.136 -8.163 1.219 0.00 0.00 C+0 HETATM 18 C UNK 0 6.621 -6.897 1.021 0.00 0.00 C+0 HETATM 19 C UNK 0 5.744 -5.983 0.437 0.00 0.00 C+0 HETATM 20 N UNK 0 2.009 -3.519 -0.232 0.00 0.00 N+0 HETATM 21 C UNK 0 0.689 -3.116 0.002 0.00 0.00 C+0 HETATM 22 O UNK 0 0.498 -1.851 0.184 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.560 -3.880 0.080 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.462 -5.359 -0.039 0.00 0.00 C+0 HETATM 25 C UNK 0 0.095 -5.910 -1.258 0.00 0.00 C+0 HETATM 26 N UNK 0 0.360 -5.253 -2.478 0.00 0.00 N+0 HETATM 27 O UNK 0 0.398 -7.156 -1.265 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.474 -3.301 -0.883 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.479 -2.375 -0.614 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.617 -1.407 -1.420 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.402 -2.425 0.533 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.617 -3.213 0.107 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.227 -4.637 -0.293 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.424 -5.374 -0.712 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.246 -6.737 -1.120 0.00 0.00 N+0 HETATM 36 O UNK 0 -6.550 -4.838 -0.715 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.660 -1.181 1.186 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.708 -0.276 1.170 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.390 -0.190 2.279 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.213 0.631 0.126 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.390 0.071 -0.660 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.561 -0.246 0.136 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.947 -1.525 0.506 0.00 0.00 C+0 HETATM 44 N UNK 0 -9.069 -1.453 1.238 0.00 0.00 N+0 HETATM 45 C UNK 0 -9.453 -0.165 1.373 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.534 0.435 2.026 0.00 0.00 C+0 HETATM 47 C UNK 0 -10.651 1.807 1.975 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.706 2.550 1.286 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.648 1.952 0.647 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.513 0.585 0.687 0.00 0.00 C+0 HETATM 51 N UNK 0 -4.229 1.205 -0.751 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.114 1.974 -0.463 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.968 1.524 -0.863 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.971 3.263 0.240 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.228 3.933 0.674 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.112 4.236 -0.536 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.363 4.913 -0.113 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.258 5.355 -1.093 0.00 0.00 N+0 HETATM 59 O UNK 0 -6.638 5.099 1.094 0.00 0.00 O+0 HETATM 60 N UNK 0 -2.163 4.190 -0.579 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.978 4.816 -0.137 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.113 5.044 -1.046 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.649 5.224 1.227 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.975 6.710 1.454 0.00 0.00 C+0 HETATM 65 N UNK 0 0.656 4.867 1.714 0.00 0.00 N+0 HETATM 66 C UNK 0 1.856 4.615 1.073 0.00 0.00 C+0 HETATM 67 O UNK 0 2.321 3.413 1.163 0.00 0.00 O+0 HETATM 68 C UNK 0 2.741 5.489 0.278 0.00 0.00 C+0 HETATM 69 C UNK 0 2.345 6.919 0.200 0.00 0.00 C+0 HETATM 70 O UNK 0 2.135 7.476 1.458 0.00 0.00 O+0 HETATM 71 N UNK 0 2.968 4.954 -1.068 0.00 0.00 N+0 HETATM 72 C UNK 0 3.765 3.852 -1.382 0.00 0.00 C+0 HETATM 73 O UNK 0 3.308 2.948 -2.130 0.00 0.00 O+0 HETATM 74 C UNK 0 5.174 3.635 -0.893 0.00 0.00 C+0 HETATM 75 C UNK 0 6.041 4.835 -1.249 0.00 0.00 C+0 HETATM 76 C UNK 0 6.519 4.537 -2.651 0.00 0.00 C+0 HETATM 77 C UNK 0 6.049 3.131 -2.959 0.00 0.00 C+0 HETATM 78 N UNK 0 5.832 2.585 -1.634 0.00 0.00 N+0 HETATM 79 C UNK 0 6.174 1.300 -1.139 0.00 0.00 C+0 HETATM 80 O UNK 0 6.133 0.281 -1.930 0.00 0.00 O+0 HETATM 81 H UNK 0 8.470 -0.420 -1.730 0.00 0.00 H+0 HETATM 82 H UNK 0 9.099 1.038 -0.772 0.00 0.00 H+0 HETATM 83 H UNK 0 9.564 -0.621 -0.353 0.00 0.00 H+0 HETATM 84 H UNK 0 7.067 -1.111 0.048 0.00 0.00 H+0 HETATM 85 H UNK 0 8.272 0.682 2.095 0.00 0.00 H+0 HETATM 86 H UNK 0 9.242 -0.720 1.604 0.00 0.00 H+0 HETATM 87 H UNK 0 7.630 -0.984 2.292 0.00 0.00 H+0 HETATM 88 H UNK 0 7.202 1.860 0.574 0.00 0.00 H+0 HETATM 89 H UNK 0 5.145 1.665 1.674 0.00 0.00 H+0 HETATM 90 H UNK 0 4.748 -1.467 -0.368 0.00 0.00 H+0 HETATM 91 H UNK 0 3.250 -1.296 0.530 0.00 0.00 H+0 HETATM 92 H UNK 0 5.668 -2.930 1.412 0.00 0.00 H+0 HETATM 93 H UNK 0 2.231 -5.256 1.019 0.00 0.00 H+0 HETATM 94 H UNK 0 4.268 -4.553 -1.084 0.00 0.00 H+0 HETATM 95 H UNK 0 2.974 -5.753 -1.287 0.00 0.00 H+0 HETATM 96 H UNK 0 2.974 -7.885 0.001 0.00 0.00 H+0 HETATM 97 H UNK 0 4.452 -9.515 1.012 0.00 0.00 H+0 HETATM 98 H UNK 0 6.787 -8.914 1.675 0.00 0.00 H+0 HETATM 99 H UNK 0 7.630 -6.632 1.305 0.00 0.00 H+0 HETATM 100 H UNK 0 6.172 -4.990 0.297 0.00 0.00 H+0 HETATM 101 H UNK 0 2.550 -3.074 -1.058 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.988 -3.678 1.093 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.532 -5.723 0.005 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.005 -5.773 0.854 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.277 -5.242 -3.310 0.00 0.00 H+0 HETATM 106 H UNK 0 1.250 -4.734 -2.586 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.315 -3.653 -1.878 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.891 -3.156 1.261 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.335 -3.307 0.919 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.127 -2.801 -0.780 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.470 -4.545 -1.093 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.736 -5.093 0.598 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.918 -6.958 -2.105 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.456 -7.453 -0.404 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.839 -0.908 1.849 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.693 1.556 0.599 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.033 -0.719 -1.308 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.684 0.918 -1.358 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.433 -2.435 0.246 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.572 -2.255 1.640 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.215 -0.220 2.534 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.487 2.285 2.478 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.802 3.627 1.247 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.895 2.497 0.101 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.393 0.990 -1.795 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.362 3.076 1.168 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.750 3.488 1.511 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.956 4.975 1.051 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.407 3.304 -1.067 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.595 4.872 -1.264 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.950 5.843 -1.977 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.275 5.204 -0.962 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.546 4.351 -1.538 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.450 4.724 1.873 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.635 7.273 0.588 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.072 6.865 1.590 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.429 7.027 2.349 0.00 0.00 H+0 HETATM 138 H UNK 0 0.668 4.777 2.799 0.00 0.00 H+0 HETATM 139 H UNK 0 3.736 5.487 0.840 0.00 0.00 H+0 HETATM 140 H UNK 0 3.248 7.467 -0.206 0.00 0.00 H+0 HETATM 141 H UNK 0 1.542 7.158 -0.512 0.00 0.00 H+0 HETATM 142 H UNK 0 2.414 6.883 2.186 0.00 0.00 H+0 HETATM 143 H UNK 0 2.478 5.459 -1.838 0.00 0.00 H+0 HETATM 144 H UNK 0 5.151 3.493 0.191 0.00 0.00 H+0 HETATM 145 H UNK 0 5.448 5.768 -1.290 0.00 0.00 H+0 HETATM 146 H UNK 0 6.863 4.863 -0.530 0.00 0.00 H+0 HETATM 147 H UNK 0 7.618 4.625 -2.732 0.00 0.00 H+0 HETATM 148 H UNK 0 6.098 5.265 -3.390 0.00 0.00 H+0 HETATM 149 H UNK 0 6.786 2.580 -3.566 0.00 0.00 H+0 HETATM 150 H UNK 0 5.121 3.175 -3.570 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 4 84 CONECT 3 2 85 86 87 CONECT 4 2 5 79 88 CONECT 5 4 6 89 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 90 91 CONECT 9 8 10 92 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 20 93 CONECT 13 12 14 94 95 CONECT 14 13 15 19 CONECT 15 14 16 96 CONECT 16 15 17 97 CONECT 17 16 18 98 CONECT 18 17 19 99 CONECT 19 18 14 100 CONECT 20 12 21 101 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 102 CONECT 24 23 25 103 104 CONECT 25 24 26 27 CONECT 26 25 105 106 CONECT 27 25 CONECT 28 23 29 107 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 37 108 CONECT 32 31 33 109 110 CONECT 33 32 34 111 112 CONECT 34 33 35 36 CONECT 35 34 113 114 CONECT 36 34 CONECT 37 31 38 115 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 51 116 CONECT 41 40 42 117 118 CONECT 42 41 43 50 CONECT 43 42 44 119 CONECT 44 43 45 120 CONECT 45 44 46 50 CONECT 46 45 47 121 CONECT 47 46 48 122 CONECT 48 47 49 123 CONECT 49 48 50 124 CONECT 50 49 42 45 CONECT 51 40 52 125 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 60 126 CONECT 55 54 56 127 128 CONECT 56 55 57 129 130 CONECT 57 56 58 59 CONECT 58 57 131 132 CONECT 59 57 CONECT 60 54 61 133 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 134 CONECT 64 63 135 136 137 CONECT 65 63 66 138 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 71 139 CONECT 69 68 70 140 141 CONECT 70 69 142 CONECT 71 68 72 143 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 144 CONECT 75 74 76 145 146 CONECT 76 75 77 147 148 CONECT 77 76 78 149 150 CONECT 78 77 79 74 CONECT 79 78 80 4 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 5 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 18 CONECT 100 19 CONECT 101 20 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 26 CONECT 106 26 CONECT 107 28 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 35 CONECT 114 35 CONECT 115 37 CONECT 116 40 CONECT 117 41 CONECT 118 41 CONECT 119 43 CONECT 120 44 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 49 CONECT 125 51 CONECT 126 54 CONECT 127 55 CONECT 128 55 CONECT 129 56 CONECT 130 56 CONECT 131 58 CONECT 132 58 CONECT 133 60 CONECT 134 63 CONECT 135 64 CONECT 136 64 CONECT 137 64 CONECT 138 65 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 70 CONECT 143 71 CONECT 144 74 CONECT 145 75 CONECT 146 75 CONECT 147 76 CONECT 148 76 CONECT 149 77 CONECT 150 77 MASTER 0 0 0 0 0 0 0 0 150 0 308 0 END SMILES for NP0008907 (Anacyclamide C10)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[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])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0008907 (Anacyclamide C10)InChI=1S/C52H70N14O14/c1-26(2)43-52(80)66-19-9-14-38(66)51(79)64-37(25-67)50(78)58-27(3)44(72)59-32(15-17-39(53)68)46(74)62-35(21-29-23-56-31-13-8-7-12-30(29)31)48(76)60-33(16-18-40(54)69)47(75)63-36(22-41(55)70)49(77)61-34(20-28-10-5-4-6-11-28)45(73)57-24-42(71)65-43/h4-8,10-13,23,26-27,32-38,43,56,67H,9,14-22,24-25H2,1-3H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,57,73)(H,58,78)(H,59,72)(H,60,76)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,71)/t27-,32-,33-,34-,35-,36-,37-,38-,43-/m0/s1 3D Structure for NP0008907 (Anacyclamide C10) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H70N14O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1115.2160 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1114.51959 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-9-(2-carbamoylethyl)-18-(carbamoylmethyl)-3-(hydroxymethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-27-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,12S,15S,18S,21S,27S,32aS)-21-benzyl-9-(2-carbamoylethyl)-18-(carbamoylmethyl)-3-(hydroxymethyl)-12-(1H-indol-3-ylmethyl)-27-isopropyl-6-methyl-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-15-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H70N14O14/c1-26(2)43-52(80)66-19-9-14-38(66)51(79)64-37(25-67)50(78)58-27(3)44(72)59-32(15-17-39(53)68)46(74)62-35(21-29-23-56-31-13-8-7-12-30(29)31)48(76)60-33(16-18-40(54)69)47(75)63-36(22-41(55)70)49(77)61-34(20-28-10-5-4-6-11-28)45(73)57-24-42(71)65-43/h4-8,10-13,23,26-27,32-38,43,56,67H,9,14-22,24-25H2,1-3H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,57,73)(H,58,78)(H,59,72)(H,60,76)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,71)/t27-,32-,33-,34-,35-,36-,37-,38-,43-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | COQVACBVGPOPNC-PNZSFUNOSA-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 | NPA028851 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64849021 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684868 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
