Showing NP-Card for Iturin A9 (NP0015334)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:30:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Iturin A9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Iturin A9 is found in Bacillus. Based on a literature review very few articles have been published on 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-1,4,7,11,14,17,20-heptahydroxy-3,13,19-tris[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(12-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015334 (Iturin A9)
Mrv1652307042107103D
157159 0 0 0 0 999 V2000
12.9415 -0.8926 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 -1.2780 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3630 -0.4121 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1279 -1.1526 -0.9805 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1614 -1.9369 -0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9673 -1.6404 1.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4511 -0.2669 1.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1187 -0.0159 0.8542 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0825 -0.9404 1.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7067 -0.7072 0.6795 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3276 0.6764 0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0287 1.2413 0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7844 1.1110 -0.9482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4203 -0.2251 -1.4286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9942 -0.6539 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0523 0.3445 -1.7210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0963 0.9633 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 0.1446 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 2.2705 -0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 3.5162 -1.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5255 3.3897 -2.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5403 4.6880 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 4.8292 -4.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 5.7226 -2.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 4.6276 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 5.6619 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 4.7158 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 4.4125 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7590 5.6898 -0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8835 6.5253 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 6.5285 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 7.3248 2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 8.1440 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 8.9460 4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 8.1472 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 7.3625 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 3.5015 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 4.1052 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 2.1925 0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 1.5029 0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4299 2.3044 -0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0760 3.0689 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9423 4.0607 -1.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 2.8542 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8278 0.6925 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3062 1.4553 2.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 -0.6751 1.5990 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 -1.7490 1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0648 -1.6882 1.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0127 -2.7133 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3957 -2.9300 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1184 -4.1761 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2273 -2.2465 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -1.8922 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -0.9196 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 -3.0769 -1.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5073 -3.7766 -2.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2822 -4.2997 -2.8936 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2271 -4.5139 -1.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7272 -3.7840 -0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6391 -2.8709 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -1.6536 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -3.2140 0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 -4.2055 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1713 -5.0878 1.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4589 -5.7863 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 -7.0946 1.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -5.2572 2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.5330 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -2.7770 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 -3.5785 -0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -3.2548 1.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0506 -4.0004 0.9834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8349 -5.3816 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -1.8193 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 -1.5556 2.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -0.7671 0.3248 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9848 -0.4185 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1084 -1.8073 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3162 -0.1452 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8805 -2.3433 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0811 -0.7716 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4274 -0.6328 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1039 0.6436 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9797 -1.4443 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8864 -0.0467 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4870 -3.0292 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1521 -1.9764 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2087 -2.3898 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8609 -1.8414 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1484 0.5543 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2409 -0.2370 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9110 1.0635 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1976 -0.1278 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 -0.7917 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3572 -1.9870 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 -0.8741 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -1.4860 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 0.8952 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 1.3400 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 0.8644 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 2.3478 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 1.4456 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.8964 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -0.3070 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -1.0795 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -1.6244 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 1.0466 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 -0.2211 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 2.3961 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 3.6952 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 2.7454 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 2.8191 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 4.0192 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 5.7475 -4.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 5.0398 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.9373 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 6.3093 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7057 5.5410 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 5.9126 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 7.3332 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 9.9030 4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 8.7815 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 7.3820 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 1.4544 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 0.8267 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 2.9506 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 1.6293 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 4.4028 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6797 4.4555 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 -1.0472 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 -2.7263 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0325 -1.6759 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5012 -0.6818 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6427 -3.7311 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9983 -2.5805 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6838 -5.0939 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0893 -4.0902 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -3.0767 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1551 -4.6226 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 -5.3143 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -3.6820 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -5.5841 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -4.0566 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 -4.5000 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 -2.6822 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -4.9292 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 -4.5235 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 -5.8594 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4413 -7.3617 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5979 -3.9082 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -3.5571 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -3.7957 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -3.7415 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 -5.5474 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 0.0478 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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61 62 2 0 0 0 0
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66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 15 1 0 0 0 0
36 30 1 0 0 0 0
60 56 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
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5 87 1 0 0 0 0
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6 89 1 0 0 0 0
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M END
3D MOL for NP0015334 (Iturin A9)
RDKit 3D
157159 0 0 0 0 0 0 0 0999 V2000
12.9415 -0.8926 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 -1.2780 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3630 -0.4121 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1279 -1.1526 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1614 -1.9369 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9673 -1.6404 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4511 -0.2669 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1187 -0.0159 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0825 -0.9404 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -0.7072 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 0.6764 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 1.2413 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 1.1110 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -0.2251 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -0.6539 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0523 0.3445 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 0.9633 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 0.1446 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 2.2705 -0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 3.5162 -1.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5255 3.3897 -2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 4.6880 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 4.8292 -4.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 5.7226 -2.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 4.6276 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6775 4.7158 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 4.4125 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7590 5.6898 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 6.5253 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 6.5285 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 7.3248 2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 8.1440 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 8.9460 4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 8.1472 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 7.3625 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 3.5015 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 4.1052 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3065 1.5029 0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0760 3.0689 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9932 2.8542 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8278 0.6925 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3062 1.4553 2.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 -0.6751 1.5990 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 -1.7490 1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0648 -1.6882 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0127 -2.7133 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0015334 (Iturin A9)
Mrv1652307042107103D
157159 0 0 0 0 999 V2000
12.9415 -0.8926 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
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54 55 2 0 0 0 0
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56 57 1 0 0 0 0
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77 15 1 0 0 0 0
36 30 1 0 0 0 0
60 56 1 0 0 0 0
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1 80 1 0 0 0 0
2 81 1 6 0 0 0
3 82 1 0 0 0 0
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3 84 1 0 0 0 0
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5 87 1 0 0 0 0
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6 90 1 0 0 0 0
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7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 6 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 6 0 0 0
21112 1 0 0 0 0
21113 1 0 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
27116 1 0 0 0 0
28117 1 6 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 0 0 0 0
36124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 6 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
47131 1 0 0 0 0
48132 1 1 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
57139 1 0 0 0 0
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58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
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60145 1 1 0 0 0
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67150 1 0 0 0 0
67151 1 0 0 0 0
71152 1 0 0 0 0
72153 1 1 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
74156 1 0 0 0 0
77157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015334
> <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])([H])[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@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H80N12O14/c1-29(2)13-10-8-6-4-3-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t31-,33+,34-,35+,36-,37-,38+,39+/m1/s1
> <INCHI_KEY>
ONHRJDBCTPGKLK-FNEGXTAJSA-N
> <FORMULA>
C51H80N12O14
> <MOLECULAR_WEIGHT>
1085.271
> <EXACT_MASS>
1084.591695304
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
114.61684097191284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(12-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <ALOGPS_LOGP>
0.32
> <JCHEM_LOGP>
-3.435371886333334
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.343497966436558
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496528825789037
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443920553902426
> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999999
> <JCHEM_REFRACTIVITY>
274.70520000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(12-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015334 (Iturin A9)
RDKit 3D
157159 0 0 0 0 0 0 0 0999 V2000
12.9415 -0.8926 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5568 -1.2780 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9942 -0.6539 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0475 -1.4860 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 0.8952 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 1.3400 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 0.8644 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 2.3478 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 1.4456 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.8964 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 2 0
28 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 2 0
75 77 1 0
77 15 1 0
36 30 1 0
60 56 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
3 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
9 96 1 0
10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
12101 1 0
12102 1 0
13103 1 0
13104 1 0
14105 1 0
14106 1 0
15107 1 6
16108 1 0
16109 1 0
19110 1 0
20111 1 6
21112 1 0
21113 1 0
23114 1 0
23115 1 0
27116 1 0
28117 1 6
29118 1 0
29119 1 0
31120 1 0
32121 1 0
34122 1 0
35123 1 0
36124 1 0
39125 1 0
40126 1 6
41127 1 0
41128 1 0
43129 1 0
43130 1 0
47131 1 0
48132 1 1
49133 1 0
49134 1 0
50135 1 0
50136 1 0
52137 1 0
52138 1 0
57139 1 0
57140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
60145 1 1
63146 1 0
64147 1 6
65148 1 0
65149 1 0
67150 1 0
67151 1 0
71152 1 0
72153 1 1
73154 1 0
73155 1 0
74156 1 0
77157 1 0
M END
PDB for NP0015334 (Iturin A9)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 12.941 -0.893 0.714 0.00 0.00 C+0 HETATM 2 C UNK 0 12.557 -1.278 -0.656 0.00 0.00 C+0 HETATM 3 C UNK 0 13.363 -0.412 -1.653 0.00 0.00 C+0 HETATM 4 C UNK 0 11.128 -1.153 -0.981 0.00 0.00 C+0 HETATM 5 C UNK 0 10.161 -1.937 -0.196 0.00 0.00 C+0 HETATM 6 C UNK 0 9.967 -1.640 1.246 0.00 0.00 C+0 HETATM 7 C UNK 0 9.451 -0.267 1.517 0.00 0.00 C+0 HETATM 8 C UNK 0 8.119 -0.016 0.854 0.00 0.00 C+0 HETATM 9 C UNK 0 7.082 -0.940 1.382 0.00 0.00 C+0 HETATM 10 C UNK 0 5.707 -0.707 0.680 0.00 0.00 C+0 HETATM 11 C UNK 0 5.328 0.676 0.947 0.00 0.00 C+0 HETATM 12 C UNK 0 4.029 1.241 0.499 0.00 0.00 C+0 HETATM 13 C UNK 0 3.784 1.111 -0.948 0.00 0.00 C+0 HETATM 14 C UNK 0 3.420 -0.225 -1.429 0.00 0.00 C+0 HETATM 15 C UNK 0 1.994 -0.654 -1.055 0.00 0.00 C+0 HETATM 16 C UNK 0 1.052 0.345 -1.721 0.00 0.00 C+0 HETATM 17 C UNK 0 0.096 0.963 -0.779 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.827 0.145 -0.386 0.00 0.00 O+0 HETATM 19 N UNK 0 0.094 2.271 -0.300 0.00 0.00 N+0 HETATM 20 C UNK 0 0.063 3.516 -1.055 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.526 3.390 -2.411 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.540 4.688 -3.106 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.117 4.829 -4.425 0.00 0.00 N+0 HETATM 24 O UNK 0 -0.069 5.723 -2.615 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.469 4.628 -0.229 0.00 0.00 C+0 HETATM 26 O UNK 0 0.307 5.662 -0.112 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.678 4.716 0.434 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.026 4.412 -0.074 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.759 5.690 -0.394 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.884 6.525 0.817 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.026 6.529 1.621 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.101 7.325 2.755 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.053 8.144 3.135 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.086 8.946 4.251 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.923 8.147 2.350 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.854 7.362 1.235 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.717 3.502 0.856 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.939 4.105 1.997 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.147 2.192 0.754 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.306 1.503 0.259 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.430 2.304 -0.269 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.076 3.069 -1.467 0.00 0.00 C+0 HETATM 43 N UNK 0 -6.942 4.061 -1.990 0.00 0.00 N+0 HETATM 44 O UNK 0 -4.993 2.854 -2.050 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.828 0.693 1.413 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.306 1.455 2.346 0.00 0.00 O+0 HETATM 47 N UNK 0 -5.856 -0.675 1.599 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.633 -1.749 1.012 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.065 -1.688 1.466 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.013 -2.713 1.043 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.396 -2.930 -0.329 0.00 0.00 C+0 HETATM 52 N UNK 0 -10.118 -4.176 -0.584 0.00 0.00 N+0 HETATM 53 O UNK 0 -9.227 -2.247 -1.343 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.429 -1.892 -0.438 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.704 -0.920 -1.200 0.00 0.00 O+0 HETATM 56 N UNK 0 -5.929 -3.077 -1.071 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.507 -3.777 -2.234 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.282 -4.300 -2.894 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.227 -4.514 -1.861 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.727 -3.784 -0.634 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.639 -2.871 -0.207 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.801 -1.654 -0.602 0.00 0.00 O+0 HETATM 63 N UNK 0 -2.506 -3.214 0.557 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.501 -4.205 0.243 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.171 -5.088 1.400 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.459 -5.786 1.766 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.680 -7.095 1.286 0.00 0.00 N+0 HETATM 68 O UNK 0 -3.342 -5.257 2.478 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.383 -3.533 -0.418 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.741 -2.777 -1.402 0.00 0.00 O+0 HETATM 71 N UNK 0 0.988 -3.579 -0.159 0.00 0.00 N+0 HETATM 72 C UNK 0 1.707 -3.255 1.026 0.00 0.00 C+0 HETATM 73 C UNK 0 3.051 -4.000 0.983 0.00 0.00 C+0 HETATM 74 O UNK 0 2.835 -5.382 0.928 0.00 0.00 O+0 HETATM 75 C UNK 0 2.019 -1.819 1.214 0.00 0.00 C+0 HETATM 76 O UNK 0 2.631 -1.556 2.306 0.00 0.00 O+0 HETATM 77 N UNK 0 1.707 -0.767 0.325 0.00 0.00 N+0 HETATM 78 H UNK 0 13.985 -0.419 0.719 0.00 0.00 H+0 HETATM 79 H UNK 0 13.108 -1.807 1.340 0.00 0.00 H+0 HETATM 80 H UNK 0 12.316 -0.145 1.179 0.00 0.00 H+0 HETATM 81 H UNK 0 12.880 -2.343 -0.855 0.00 0.00 H+0 HETATM 82 H UNK 0 13.081 -0.772 -2.672 0.00 0.00 H+0 HETATM 83 H UNK 0 14.427 -0.633 -1.500 0.00 0.00 H+0 HETATM 84 H UNK 0 13.104 0.644 -1.496 0.00 0.00 H+0 HETATM 85 H UNK 0 10.980 -1.444 -2.072 0.00 0.00 H+0 HETATM 86 H UNK 0 10.886 -0.047 -0.985 0.00 0.00 H+0 HETATM 87 H UNK 0 10.487 -3.029 -0.240 0.00 0.00 H+0 HETATM 88 H UNK 0 9.152 -1.976 -0.690 0.00 0.00 H+0 HETATM 89 H UNK 0 9.209 -2.390 1.624 0.00 0.00 H+0 HETATM 90 H UNK 0 10.861 -1.841 1.883 0.00 0.00 H+0 HETATM 91 H UNK 0 10.148 0.554 1.333 0.00 0.00 H+0 HETATM 92 H UNK 0 9.241 -0.237 2.634 0.00 0.00 H+0 HETATM 93 H UNK 0 7.911 1.063 1.021 0.00 0.00 H+0 HETATM 94 H UNK 0 8.198 -0.128 -0.250 0.00 0.00 H+0 HETATM 95 H UNK 0 6.860 -0.792 2.458 0.00 0.00 H+0 HETATM 96 H UNK 0 7.357 -1.987 1.213 0.00 0.00 H+0 HETATM 97 H UNK 0 6.026 -0.874 -0.406 0.00 0.00 H+0 HETATM 98 H UNK 0 5.048 -1.486 1.048 0.00 0.00 H+0 HETATM 99 H UNK 0 5.383 0.895 2.065 0.00 0.00 H+0 HETATM 100 H UNK 0 6.113 1.340 0.443 0.00 0.00 H+0 HETATM 101 H UNK 0 3.197 0.864 1.152 0.00 0.00 H+0 HETATM 102 H UNK 0 4.073 2.348 0.806 0.00 0.00 H+0 HETATM 103 H UNK 0 4.677 1.446 -1.561 0.00 0.00 H+0 HETATM 104 H UNK 0 2.993 1.896 -1.201 0.00 0.00 H+0 HETATM 105 H UNK 0 3.427 -0.307 -2.555 0.00 0.00 H+0 HETATM 106 H UNK 0 4.031 -1.079 -1.079 0.00 0.00 H+0 HETATM 107 H UNK 0 1.870 -1.624 -1.610 0.00 0.00 H+0 HETATM 108 H UNK 0 1.619 1.047 -2.331 0.00 0.00 H+0 HETATM 109 H UNK 0 0.407 -0.221 -2.466 0.00 0.00 H+0 HETATM 110 H UNK 0 0.109 2.396 0.758 0.00 0.00 H+0 HETATM 111 H UNK 0 1.183 3.695 -1.250 0.00 0.00 H+0 HETATM 112 H UNK 0 0.200 2.745 -3.031 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.468 2.819 -2.494 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.223 4.019 -5.070 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.455 5.747 -4.785 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.697 5.040 1.448 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.833 3.937 -1.052 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.136 6.309 -1.109 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.706 5.541 -0.921 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.873 5.913 1.372 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.994 7.333 3.391 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.441 9.903 4.170 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.100 8.781 2.641 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.947 7.382 0.629 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.459 1.454 1.203 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.884 0.827 -0.548 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.907 2.951 0.515 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.282 1.629 -0.575 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.867 4.403 -2.966 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.680 4.455 -1.383 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.155 -1.047 2.372 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.270 -2.726 1.529 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.033 -1.676 2.593 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.501 -0.682 1.127 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.643 -3.731 1.436 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.998 -2.580 1.618 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.684 -5.094 -0.388 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.089 -4.090 -0.968 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.013 -3.077 -2.926 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.155 -4.623 -1.920 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.527 -5.314 -3.328 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.948 -3.682 -3.757 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.019 -5.584 -1.660 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.289 -4.057 -2.274 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.051 -4.500 0.128 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.353 -2.682 1.469 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.906 -4.929 -0.545 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.915 -4.524 2.325 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.466 -5.859 1.109 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.441 -7.362 0.317 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.097 -7.797 1.921 0.00 0.00 H+0 HETATM 152 H UNK 0 1.598 -3.908 -0.989 0.00 0.00 H+0 HETATM 153 H UNK 0 1.173 -3.557 1.957 0.00 0.00 H+0 HETATM 154 H UNK 0 3.676 -3.796 1.852 0.00 0.00 H+0 HETATM 155 H UNK 0 3.617 -3.741 0.072 0.00 0.00 H+0 HETATM 156 H UNK 0 2.112 -5.547 1.615 0.00 0.00 H+0 HETATM 157 H UNK 0 1.158 0.048 0.760 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 4 81 CONECT 3 2 82 83 84 CONECT 4 2 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 103 104 CONECT 14 13 15 105 106 CONECT 15 14 16 77 107 CONECT 16 15 17 108 109 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 110 CONECT 20 19 21 25 111 CONECT 21 20 22 112 113 CONECT 22 21 23 24 CONECT 23 22 114 115 CONECT 24 22 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 116 CONECT 28 27 29 37 117 CONECT 29 28 30 118 119 CONECT 30 29 31 36 CONECT 31 30 32 120 CONECT 32 31 33 121 CONECT 33 32 34 35 CONECT 34 33 122 CONECT 35 33 36 123 CONECT 36 35 30 124 CONECT 37 28 38 39 CONECT 38 37 CONECT 39 37 40 125 CONECT 40 39 41 45 126 CONECT 41 40 42 127 128 CONECT 42 41 43 44 CONECT 43 42 129 130 CONECT 44 42 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 131 CONECT 48 47 49 54 132 CONECT 49 48 50 133 134 CONECT 50 49 51 135 136 CONECT 51 50 52 53 CONECT 52 51 137 138 CONECT 53 51 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 60 CONECT 57 56 58 139 140 CONECT 58 57 59 141 142 CONECT 59 58 60 143 144 CONECT 60 59 61 56 145 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 146 CONECT 64 63 65 69 147 CONECT 65 64 66 148 149 CONECT 66 65 67 68 CONECT 67 66 150 151 CONECT 68 66 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 152 CONECT 72 71 73 75 153 CONECT 73 72 74 154 155 CONECT 74 73 156 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 15 157 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 16 CONECT 109 16 CONECT 110 19 CONECT 111 20 CONECT 112 21 CONECT 113 21 CONECT 114 23 CONECT 115 23 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 29 CONECT 120 31 CONECT 121 32 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 43 CONECT 130 43 CONECT 131 47 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 52 CONECT 138 52 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 63 CONECT 147 64 CONECT 148 65 CONECT 149 65 CONECT 150 67 CONECT 151 67 CONECT 152 71 CONECT 153 72 CONECT 154 73 CONECT 155 73 CONECT 156 74 CONECT 157 77 MASTER 0 0 0 0 0 0 0 0 157 0 318 0 END SMILES for NP0015334 (Iturin A9)[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])([H])[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@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0015334 (Iturin A9)InChI=1S/C51H80N12O14/c1-29(2)13-10-8-6-4-3-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t31-,33+,34-,35+,36-,37-,38+,39+/m1/s1 3D Structure for NP0015334 (Iturin A9) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H80N12O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1085.2710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.59170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(12-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(12-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H80N12O14/c1-29(2)13-10-8-6-4-3-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t31-,33+,34-,35+,36-,37-,38+,39+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ONHRJDBCTPGKLK-FNEGXTAJSA-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 | NPA023077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58196769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
