Showing NP-Card for GalacardinA (NP0005754)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:54:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005754 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GalacardinA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GalacardinA is found in Saccharothrix and Saccharothrix sp. SANK 64289. Based on a literature review very few articles have been published on 2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-48-({3-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-chloro-22-(3-chloro-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-19-[(2-{4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}-1-hydroxy-2-(methylamino)ethylidene)amino]-20,23,26,32,35,37,42,44-octahydroxy-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005754 (GalacardinA)
Mrv1652307012118043D
279295 0 0 0 0 999 V2000
-6.7365 -0.8139 6.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3418 -1.0960 4.9382 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.3691 -0.0567 4.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1608 -0.1036 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3464 -0.1943 6.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.0653 4.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.0701 5.7727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4331 0.5005 5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 1.4387 6.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 0.2995 4.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.5037 2.8707 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3909 1.8361 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 2.9081 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 4.1866 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 4.3771 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 5.6661 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 6.3138 1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2584 6.3417 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 6.9500 -0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4386 6.5044 -3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 8.0753 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.8997 8.7317 0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0865 8.0936 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 3.3170 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.5524 0.2227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 2.0091 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 0.6958 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 1.9253 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.0335 1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -0.5240 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0255 0.2910 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.2048 2.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 1.4685 1.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 1.9340 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9073 1.1392 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 0.1274 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 1.3623 -1.9752 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 1.7642 -3.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8555 3.1738 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 3.3040 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 4.3811 -3.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 4.6805 -3.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8502 4.8251 -5.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 4.9017 -5.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 4.8834 -5.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 6.0074 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 6.9402 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1675 8.1953 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7758 9.1279 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9331 8.4886 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 7.5679 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1377 7.9024 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 6.3175 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 5.4489 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 4.0936 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 3.4441 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 4.1235 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 5.4806 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 6.1435 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 7.4813 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 0.8863 -3.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9906 1.3883 -2.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 1.3591 -3.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1453 2.6616 -4.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3502 2.6090 -3.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6670 3.1246 -2.4792 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 1.2717 -4.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0178 0.8603 -5.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 0.2258 -3.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0599 -0.1432 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 0.8263 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 -0.6366 -3.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1732 -2.5869 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8445 -3.6837 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8705 -2.0384 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4576 -4.0390 2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4579 -5.6559 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -6.9633 0.9900 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2489 -6.9461 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -8.1374 1.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5170 -8.1307 3.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2677 -7.9006 3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -9.3265 1.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.4335 -9.0836 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5336 -8.9968 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -7.8189 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2779 -8.2658 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -7.8987 -1.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1428 -8.4047 -2.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6447 -9.1292 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 -7.2678 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -4.9138 3.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -4.0932 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -3.8806 5.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9736 -2.4596 5.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6218 -3.5374 3.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6448 -0.8997 11.1506 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0726 -0.7590 9.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.3741 0.0572 3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6762 -0.2383 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0505 1.7593 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9175 8.8902 -5.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8226 7.2534 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4823 3.5868 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8854 -8.6747 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -9.4476 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4478 -1.5282 10.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005754 (GalacardinA)
RDKit 3D
279295 0 0 0 0 0 0 0 0999 V2000
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1.0404 2.7453 3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 5.0323 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 5.7546 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6075 5.9838 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 7.7811 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 8.7566 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5395 7.7277 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 8.4738 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 1.1693 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -0.2139 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -0.2383 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 2.3108 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 1.7593 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1625 1.2356 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 1.8268 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 5.2961 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5412 3.8735 -3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9427 5.3696 -6.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9858 6.7897 -4.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9175 8.8902 -5.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 9.4355 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8226 7.2534 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 3.5885 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 3.5868 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 5.9567 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 7.9193 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 0.9041 -4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 0.7717 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 2.8187 -5.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1442 -1.3375 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -3.0283 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 -0.8185 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -2.0887 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -2.7192 4.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -7.2705 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7119 -8.3507 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 -7.4011 3.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8230 -9.1541 3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -8.6747 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -9.4476 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 -10.3292 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -9.9815 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -8.3952 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -7.2190 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -7.2022 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 -10.0232 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7601 -4.3011 5.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -3.1293 7.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9224 -3.2471 9.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -1.5169 9.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -1.5282 10.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0592 -1.5794 12.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0261 2.7097 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1191 -1.5672 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -1.9832 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
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6 7 1 0
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8 10 1 0
10 11 1 0
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140141 1 0
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30 12 1 0
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155136 1 0
26 17 1 0
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3163 1 1
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20172 1 0
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30181 1 0
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152273 1 0
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154275 1 0
155276 1 1
156277 1 0
157278 1 0
158279 1 0
M END
3D SDF for NP0005754 (GalacardinA)
Mrv1652307012118043D
279295 0 0 0 0 999 V2000
-6.7365 -0.8139 6.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3418 -1.0960 4.9382 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.3691 -0.0567 4.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1608 -0.1036 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3464 -0.1943 6.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.0653 4.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.0701 5.7727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4331 0.5005 5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 1.4387 6.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 0.2995 4.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.5037 2.8707 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3909 1.8361 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 2.9081 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 4.1866 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 4.3771 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 5.6661 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 6.3138 1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2584 6.3417 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 6.9500 -0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1730 7.5019 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4386 6.5044 -3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 8.0753 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0340 9.0481 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 8.7317 0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6293 9.4958 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 7.6991 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0865 8.0936 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 3.3170 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.5524 0.2227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 2.0091 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 0.6958 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 1.9253 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.0335 1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -0.5240 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0255 0.2910 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.2048 2.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 1.4685 1.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 1.9340 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9073 1.1392 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 0.1274 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 1.3623 -1.9752 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 1.7642 -3.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8555 3.1738 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 3.3040 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 4.3811 -3.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 4.6805 -3.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8502 4.8251 -5.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 4.9017 -5.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 4.8834 -5.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 6.0074 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 6.9402 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1675 8.1953 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7758 9.1279 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9331 8.4886 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 7.5679 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1377 7.9024 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 6.3175 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 5.4489 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 4.0936 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 3.4441 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 4.1235 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 5.4806 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 6.1435 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 7.4813 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 0.8863 -3.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9906 1.3883 -2.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 1.3591 -3.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1453 2.6616 -4.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3502 2.6090 -3.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6670 3.1246 -2.4792 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 1.2717 -4.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0178 0.8603 -5.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 0.2258 -3.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0599 -0.1432 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 0.8263 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 -0.6366 -3.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -1.3555 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 -2.5869 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -2.9870 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -2.3389 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 -2.7800 -1.4865 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -1.1205 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2506 -4.1635 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -3.6837 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -2.5349 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -2.0384 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.8717 3.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -4.0390 2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -4.4636 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 -5.6559 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -6.9633 0.9900 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2489 -6.9461 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -8.1374 1.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5170 -8.1307 3.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2677 -7.9006 3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -9.3265 1.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5606 -10.4803 1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 -9.0836 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5336 -8.9968 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -7.8189 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2779 -8.2658 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -7.8987 -1.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2782 -9.0608 -2.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8998 -8.6625 -3.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5610 -7.4093 -3.8148 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1428 -8.4047 -2.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0005754
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])C([H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C2([H])[H])C([H])=C4[H])C2=C([H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C101H121Cl2N9O46/c1-32-70(120)48(104)26-60(143-32)154-87-39-11-18-52(47(103)21-39)148-55-23-40-22-54(88(55)158-101-89(79(129)75(125)59(31-116)153-101)155-61-27-49(105)71(121)33(2)144-61)146-42-14-7-36(8-15-42)86(157-100-83(133)78(128)74(124)58(30-115)152-100)68(111-90(135)63(106-4)35-5-12-43(13-6-35)147-97-84(134)80(130)85(34(3)145-97)156-99-82(132)77(127)73(123)57(29-114)151-99)94(139)108-65(38-10-17-53(46(102)20-38)149-98-81(131)76(126)72(122)56(28-113)150-98)91(136)109-66(40)93(138)107-64-37-9-16-50(118)44(19-37)62-45(24-41(117)25-51(62)119)67(96(141)142)110-95(140)69(87)112-92(64)137/h5-25,32-34,48-49,56-61,63-87,89,97-101,106,113-134H,26-31,104-105H2,1-4H3,(H,107,138)(H,108,139)(H,109,136)(H,110,140)(H,111,135)(H,112,137)(H,141,142)/t32-,33+,34-,48-,49-,56-,57+,58-,59-,60+,61-,63+,64-,65-,66-,67+,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87+,89+,97-,98+,99+,100-,101-/m0/s1
> <INCHI_KEY>
VZHGBVYVAUUUAQ-UHFFFAOYSA-N
> <FORMULA>
C101H121Cl2N9O46
> <MOLECULAR_WEIGHT>
2268.0
> <EXACT_MASS>
2265.6782729
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_ATOM_COUNT>
279
> <JCHEM_AVERAGE_POLARIZABILITY>
219.65856313860016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19S,22S,25S,28S,40R)-2-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6S)-3-{[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-19-[(2R)-2-(4-{[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_LOGP>
-9.621994602523577
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
17
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
9.074741695287212
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777185052668087
> <JCHEM_PKA_STRONGEST_BASIC>
9.79938746376454
> <JCHEM_POLAR_SURFACE_AREA>
868.7100000000005
> <JCHEM_REFRACTIVITY>
522.7169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19S,22S,25S,28S,40R)-2-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6S)-3-{[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-19-[(2R)-2-(4-{[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005754 (GalacardinA)
RDKit 3D
279295 0 0 0 0 0 0 0 0999 V2000
-6.7365 -0.8139 6.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3418 -1.0960 4.9382 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 -0.0567 4.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1608 -0.1036 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3464 -0.1943 6.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.0653 4.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.0701 5.7727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4331 0.5005 5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 1.4387 6.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 0.2995 4.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.5037 2.8707 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3909 1.8361 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 2.9081 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 4.1866 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 4.3771 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 5.6661 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 6.3138 1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2584 6.3417 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 6.9500 -0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1730 7.5019 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 6.5044 -3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 8.0753 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0340 9.0481 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 8.7317 0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6293 9.4958 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 7.6991 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0865 8.0936 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 3.3170 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.5524 0.2227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 2.0091 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 0.6958 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 1.9253 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.0335 1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -0.5240 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0255 0.2910 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.2048 2.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 1.4685 1.7494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 1.9340 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9073 1.1392 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 0.1274 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 1.3623 -1.9752 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 1.7642 -3.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8555 3.1738 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 3.3040 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 4.3811 -3.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 4.6805 -3.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8502 4.8251 -5.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 4.9017 -5.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 4.8834 -5.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 6.0074 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 6.9402 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1675 8.1953 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7758 9.1279 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9331 8.4886 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 7.5679 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1377 7.9024 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 6.3175 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 5.4489 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 4.0936 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 3.4441 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 4.1235 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 5.4806 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 6.1435 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 7.4813 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 0.8863 -3.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9906 1.3883 -2.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 1.3591 -3.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1453 2.6616 -4.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 2.6090 -3.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6670 3.1246 -2.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 1.2717 -4.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0178 0.8603 -5.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 0.2258 -3.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0599 -0.1432 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 0.8263 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 -0.6366 -3.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -1.3555 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 -2.5869 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -2.9870 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -2.3389 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2074 -2.7800 -1.4865 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -1.1205 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2506 -4.1635 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -3.6837 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -2.5349 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -2.0384 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -2.8717 3.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -4.0390 2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -4.4636 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 -5.6559 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -6.9633 0.9900 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2489 -6.9461 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -8.1374 1.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5170 -8.1307 3.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -7.9006 3.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -9.3265 1.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5606 -10.4803 1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 -9.0836 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5336 -8.9968 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -7.8189 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2779 -8.2658 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -7.8987 -1.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2782 -9.0608 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -8.6625 -3.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5610 -7.4093 -3.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -8.4047 -2.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9305 -9.5475 -2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -7.9110 -0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6447 -9.1292 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 -7.2678 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -4.9138 3.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -4.0932 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -3.8806 5.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 -3.0642 6.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -2.4596 5.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -2.7122 4.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -3.5374 3.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -1.3742 6.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4549 -1.7046 7.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 -1.3640 8.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6465 -2.5827 9.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -2.2379 10.4541 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6733 -2.1897 9.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -1.8620 10.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 -0.9539 11.1242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6987 -0.9868 12.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -0.8997 11.1506 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0884 -2.1001 11.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 -0.7590 9.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1917 0.6313 9.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 0.0572 3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 1.3160 2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 1.5278 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5188 0.4974 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 0.6956 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 1.8391 -1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9185 1.6707 -2.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1795 2.7548 -3.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9641 3.8507 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0410 3.3250 -4.2657 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7515 2.5311 -5.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7684 3.1942 -6.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4472 3.1856 -7.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 1.9353 -7.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7042 1.9330 -8.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 2.7428 -7.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 0.8313 -7.5324 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8222 -0.2455 -6.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2668 1.1823 -7.8734 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5414 0.9329 -9.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5869 2.6063 -7.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9563 2.8779 -7.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 3.4353 -3.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7554 3.9654 -4.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 2.1140 -2.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7611 1.1572 -3.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 -0.7504 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 -0.9588 2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 0.2679 6.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8311 -1.0516 6.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 -1.4632 7.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 -0.9919 4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 0.8836 4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 -0.0224 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 0.5956 6.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 -0.0892 4.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 -0.2392 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 2.7453 3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 5.0323 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 5.7546 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 6.2142 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 8.1232 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 8.1770 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 5.9838 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 7.7811 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 8.7566 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 9.4536 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 9.9736 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 7.7277 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 8.4738 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 1.1693 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -0.2139 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -0.2383 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5538 2.3108 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 1.7593 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1625 1.2356 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 1.8268 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 5.2961 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005754 (GalacardinA)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 -6.737 -0.814 6.295 0.00 0.00 C+0 HETATM 2 N UNK 0 -6.342 -1.096 4.938 0.00 0.00 N+0 HETATM 3 C UNK 0 -5.369 -0.057 4.495 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.161 -0.104 5.265 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.346 -0.194 6.543 0.00 0.00 O+0 HETATM 6 N UNK 0 -2.819 -0.065 4.843 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.725 -0.070 5.773 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.433 0.500 5.353 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.029 1.439 6.212 0.00 0.00 O+0 HETATM 10 N UNK 0 0.413 0.300 4.285 0.00 0.00 N+0 HETATM 11 C UNK 0 0.289 0.504 2.871 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.391 1.836 2.547 0.00 0.00 C+0 HETATM 13 C UNK 0 0.254 2.908 3.182 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.145 4.187 2.905 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.196 4.377 1.985 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.532 5.666 1.754 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.503 6.314 1.059 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.258 6.342 -0.349 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.064 6.950 -0.665 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.173 7.502 -2.075 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.439 6.504 -3.021 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.714 8.075 0.257 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.034 9.048 -0.513 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.900 8.732 0.907 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.629 9.496 -0.025 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.743 7.699 1.571 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.087 8.094 1.403 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.800 3.317 1.392 0.00 0.00 C+0 HETATM 29 Cl UNK 0 -3.126 3.552 0.223 0.00 0.00 Cl+0 HETATM 30 C UNK 0 -1.388 2.009 1.683 0.00 0.00 C+0 HETATM 31 C UNK 0 1.611 0.696 2.177 0.00 0.00 C+0 HETATM 32 O UNK 0 1.669 1.925 1.579 0.00 0.00 O+0 HETATM 33 N UNK 0 2.762 0.034 1.949 0.00 0.00 N+0 HETATM 34 C UNK 0 3.896 -0.524 2.772 0.00 0.00 C+0 HETATM 35 C UNK 0 5.026 0.291 2.454 0.00 0.00 C+0 HETATM 36 O UNK 0 6.136 -0.205 2.965 0.00 0.00 O+0 HETATM 37 N UNK 0 5.235 1.468 1.749 0.00 0.00 N+0 HETATM 38 C UNK 0 5.162 1.934 0.415 0.00 0.00 C+0 HETATM 39 C UNK 0 5.907 1.139 -0.611 0.00 0.00 C+0 HETATM 40 O UNK 0 6.434 0.127 -0.078 0.00 0.00 O+0 HETATM 41 N UNK 0 6.096 1.362 -1.975 0.00 0.00 N+0 HETATM 42 C UNK 0 5.289 1.764 -3.097 0.00 0.00 C+0 HETATM 43 C UNK 0 4.856 3.174 -2.947 0.00 0.00 C+0 HETATM 44 O UNK 0 3.713 3.304 -2.393 0.00 0.00 O+0 HETATM 45 N UNK 0 5.445 4.381 -3.286 0.00 0.00 N+0 HETATM 46 C UNK 0 6.847 4.681 -3.606 0.00 0.00 C+0 HETATM 47 C UNK 0 6.850 4.825 -5.088 0.00 0.00 C+0 HETATM 48 O UNK 0 5.725 4.902 -5.722 0.00 0.00 O+0 HETATM 49 O UNK 0 7.980 4.883 -5.879 0.00 0.00 O+0 HETATM 50 C UNK 0 7.189 6.007 -2.999 0.00 0.00 C+0 HETATM 51 C UNK 0 7.785 6.940 -3.799 0.00 0.00 C+0 HETATM 52 C UNK 0 8.168 8.195 -3.319 0.00 0.00 C+0 HETATM 53 O UNK 0 8.776 9.128 -4.167 0.00 0.00 O+0 HETATM 54 C UNK 0 7.933 8.489 -2.016 0.00 0.00 C+0 HETATM 55 C UNK 0 7.334 7.568 -1.189 0.00 0.00 C+0 HETATM 56 O UNK 0 7.138 7.902 0.133 0.00 0.00 O+0 HETATM 57 C UNK 0 6.942 6.317 -1.650 0.00 0.00 C+0 HETATM 58 C UNK 0 6.168 5.449 -0.710 0.00 0.00 C+0 HETATM 59 C UNK 0 6.366 4.094 -0.434 0.00 0.00 C+0 HETATM 60 C UNK 0 5.382 3.444 0.251 0.00 0.00 C+0 HETATM 61 C UNK 0 4.235 4.123 0.684 0.00 0.00 C+0 HETATM 62 C UNK 0 4.043 5.481 0.419 0.00 0.00 C+0 HETATM 63 C UNK 0 5.006 6.144 -0.282 0.00 0.00 C+0 HETATM 64 O UNK 0 4.747 7.481 -0.521 0.00 0.00 O+0 HETATM 65 C UNK 0 4.166 0.886 -3.540 0.00 0.00 C+0 HETATM 66 O UNK 0 2.991 1.388 -2.996 0.00 0.00 O+0 HETATM 67 C UNK 0 1.807 1.359 -3.676 0.00 0.00 C+0 HETATM 68 C UNK 0 1.145 2.662 -4.053 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.350 2.609 -3.807 0.00 0.00 C+0 HETATM 70 N UNK 0 -0.667 3.125 -2.479 0.00 0.00 N+0 HETATM 71 C UNK 0 -0.979 1.272 -4.013 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.018 0.860 -5.346 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.224 0.226 -3.202 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.060 -0.143 -1.961 0.00 0.00 C+0 HETATM 75 O UNK 0 0.883 0.826 -2.742 0.00 0.00 O+0 HETATM 76 C UNK 0 4.333 -0.637 -3.119 0.00 0.00 C+0 HETATM 77 C UNK 0 3.197 -1.355 -2.862 0.00 0.00 C+0 HETATM 78 C UNK 0 3.173 -2.587 -2.081 0.00 0.00 C+0 HETATM 79 C UNK 0 4.353 -2.987 -1.611 0.00 0.00 C+0 HETATM 80 C UNK 0 5.493 -2.339 -1.874 0.00 0.00 C+0 HETATM 81 Cl UNK 0 7.207 -2.780 -1.486 0.00 0.00 Cl+0 HETATM 82 C UNK 0 5.515 -1.121 -2.653 0.00 0.00 C+0 HETATM 83 O UNK 0 4.251 -4.163 -0.699 0.00 0.00 O+0 HETATM 84 C UNK 0 3.845 -3.684 0.637 0.00 0.00 C+0 HETATM 85 C UNK 0 4.304 -2.535 1.195 0.00 0.00 C+0 HETATM 86 C UNK 0 3.870 -2.038 2.433 0.00 0.00 C+0 HETATM 87 C UNK 0 2.934 -2.872 3.079 0.00 0.00 C+0 HETATM 88 C UNK 0 2.458 -4.039 2.532 0.00 0.00 C+0 HETATM 89 C UNK 0 2.914 -4.464 1.292 0.00 0.00 C+0 HETATM 90 O UNK 0 2.458 -5.656 0.686 0.00 0.00 O+0 HETATM 91 C UNK 0 2.876 -6.963 0.990 0.00 0.00 C+0 HETATM 92 O UNK 0 4.249 -6.946 1.319 0.00 0.00 O+0 HETATM 93 C UNK 0 4.618 -8.137 1.861 0.00 0.00 C+0 HETATM 94 C UNK 0 4.517 -8.131 3.376 0.00 0.00 C+0 HETATM 95 O UNK 0 3.268 -7.901 3.893 0.00 0.00 O+0 HETATM 96 C UNK 0 3.816 -9.326 1.358 0.00 0.00 C+0 HETATM 97 O UNK 0 4.561 -10.480 1.364 0.00 0.00 O+0 HETATM 98 C UNK 0 3.434 -9.084 -0.112 0.00 0.00 C+0 HETATM 99 O UNK 0 4.534 -8.997 -0.920 0.00 0.00 O+0 HETATM 100 C UNK 0 2.570 -7.819 -0.185 0.00 0.00 C+0 HETATM 101 O UNK 0 1.278 -8.266 -0.194 0.00 0.00 O+0 HETATM 102 C UNK 0 0.567 -7.899 -1.335 0.00 0.00 C+0 HETATM 103 C UNK 0 0.278 -9.061 -2.230 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.900 -8.662 -3.126 0.00 0.00 C+0 HETATM 105 N UNK 0 -0.561 -7.409 -3.815 0.00 0.00 N+0 HETATM 106 C UNK 0 -2.143 -8.405 -2.320 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.930 -9.547 -2.248 0.00 0.00 O+0 HETATM 108 C UNK 0 -1.755 -7.911 -0.951 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.645 -9.129 -0.027 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.561 -7.268 -0.957 0.00 0.00 O+0 HETATM 111 O UNK 0 1.456 -4.914 3.113 0.00 0.00 O+0 HETATM 112 C UNK 0 0.504 -4.093 3.934 0.00 0.00 C+0 HETATM 113 C UNK 0 0.887 -3.881 5.229 0.00 0.00 C+0 HETATM 114 C UNK 0 0.171 -3.064 6.152 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.974 -2.460 5.690 0.00 0.00 C+0 HETATM 116 C UNK 0 -1.357 -2.712 4.378 0.00 0.00 C+0 HETATM 117 C UNK 0 -0.622 -3.537 3.469 0.00 0.00 C+0 HETATM 118 C UNK 0 -1.607 -1.374 6.521 0.00 0.00 C+0 HETATM 119 O UNK 0 -2.455 -1.705 7.522 0.00 0.00 O+0 HETATM 120 C UNK 0 -2.042 -1.364 8.779 0.00 0.00 C+0 HETATM 121 O UNK 0 -1.647 -2.583 9.439 0.00 0.00 O+0 HETATM 122 C UNK 0 -0.733 -2.238 10.454 0.00 0.00 C+0 HETATM 123 C UNK 0 0.673 -2.190 9.904 0.00 0.00 C+0 HETATM 124 O UNK 0 1.558 -1.862 10.924 0.00 0.00 O+0 HETATM 125 C UNK 0 -1.113 -0.954 11.124 0.00 0.00 C+0 HETATM 126 O UNK 0 -0.699 -0.987 12.476 0.00 0.00 O+0 HETATM 127 C UNK 0 -2.645 -0.900 11.151 0.00 0.00 C+0 HETATM 128 O UNK 0 -3.088 -2.100 11.679 0.00 0.00 O+0 HETATM 129 C UNK 0 -3.073 -0.759 9.659 0.00 0.00 C+0 HETATM 130 O UNK 0 -3.192 0.631 9.506 0.00 0.00 O+0 HETATM 131 C UNK 0 -5.374 0.057 3.050 0.00 0.00 C+0 HETATM 132 C UNK 0 -5.629 1.316 2.475 0.00 0.00 C+0 HETATM 133 C UNK 0 -5.699 1.528 1.122 0.00 0.00 C+0 HETATM 134 C UNK 0 -5.519 0.497 0.238 0.00 0.00 C+0 HETATM 135 O UNK 0 -5.583 0.696 -1.113 0.00 0.00 O+0 HETATM 136 C UNK 0 -5.849 1.839 -1.792 0.00 0.00 C+0 HETATM 137 O UNK 0 -6.918 1.671 -2.702 0.00 0.00 O+0 HETATM 138 C UNK 0 -7.180 2.755 -3.488 0.00 0.00 C+0 HETATM 139 C UNK 0 -7.964 3.851 -2.775 0.00 0.00 C+0 HETATM 140 C UNK 0 -6.041 3.325 -4.266 0.00 0.00 C+0 HETATM 141 O UNK 0 -5.752 2.531 -5.354 0.00 0.00 O+0 HETATM 142 C UNK 0 -5.768 3.194 -6.561 0.00 0.00 C+0 HETATM 143 O UNK 0 -4.447 3.186 -7.043 0.00 0.00 O+0 HETATM 144 C UNK 0 -3.928 1.935 -7.183 0.00 0.00 C+0 HETATM 145 C UNK 0 -2.704 1.933 -8.079 0.00 0.00 C+0 HETATM 146 O UNK 0 -1.676 2.743 -7.577 0.00 0.00 O+0 HETATM 147 C UNK 0 -4.860 0.831 -7.532 0.00 0.00 C+0 HETATM 148 O UNK 0 -4.822 -0.246 -6.588 0.00 0.00 O+0 HETATM 149 C UNK 0 -6.267 1.182 -7.873 0.00 0.00 C+0 HETATM 150 O UNK 0 -6.541 0.933 -9.249 0.00 0.00 O+0 HETATM 151 C UNK 0 -6.587 2.606 -7.641 0.00 0.00 C+0 HETATM 152 O UNK 0 -7.956 2.878 -7.514 0.00 0.00 O+0 HETATM 153 C UNK 0 -4.858 3.435 -3.332 0.00 0.00 C+0 HETATM 154 O UNK 0 -3.755 3.965 -4.004 0.00 0.00 O+0 HETATM 155 C UNK 0 -4.637 2.114 -2.715 0.00 0.00 C+0 HETATM 156 O UNK 0 -4.761 1.157 -3.743 0.00 0.00 O+0 HETATM 157 C UNK 0 -5.265 -0.750 0.788 0.00 0.00 C+0 HETATM 158 C UNK 0 -5.197 -0.959 2.143 0.00 0.00 C+0 HETATM 159 H UNK 0 -6.626 0.268 6.518 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.831 -1.052 6.413 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.242 -1.463 7.034 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.150 -0.992 4.268 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.987 0.884 4.913 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.608 -0.022 3.826 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.191 0.596 6.651 0.00 0.00 H+0 HETATM 166 H UNK 0 1.387 -0.089 4.554 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.339 -0.239 2.321 0.00 0.00 H+0 HETATM 168 H UNK 0 1.040 2.745 3.900 0.00 0.00 H+0 HETATM 169 H UNK 0 0.317 5.032 3.374 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.479 5.755 1.088 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.231 6.214 -0.711 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.298 8.123 -2.365 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.062 8.177 -2.103 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.608 5.984 -3.111 0.00 0.00 H+0 HETATM 175 H UNK 0 0.004 7.781 1.036 0.00 0.00 H+0 HETATM 176 H UNK 0 0.883 8.757 -0.733 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.493 9.454 1.642 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.942 9.974 -0.565 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.539 7.728 2.660 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.152 8.474 0.516 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.854 1.169 1.216 0.00 0.00 H+0 HETATM 182 H UNK 0 3.034 -0.214 0.915 0.00 0.00 H+0 HETATM 183 H UNK 0 3.676 -0.238 3.775 0.00 0.00 H+0 HETATM 184 H UNK 0 5.554 2.311 2.386 0.00 0.00 H+0 HETATM 185 H UNK 0 4.051 1.759 0.127 0.00 0.00 H+0 HETATM 186 H UNK 0 7.162 1.236 -2.293 0.00 0.00 H+0 HETATM 187 H UNK 0 5.958 1.827 -4.019 0.00 0.00 H+0 HETATM 188 H UNK 0 4.863 5.296 -3.358 0.00 0.00 H+0 HETATM 189 H UNK 0 7.541 3.874 -3.364 0.00 0.00 H+0 HETATM 190 H UNK 0 7.943 5.370 -6.809 0.00 0.00 H+0 HETATM 191 H UNK 0 7.986 6.790 -4.859 0.00 0.00 H+0 HETATM 192 H UNK 0 8.918 8.890 -5.122 0.00 0.00 H+0 HETATM 193 H UNK 0 8.229 9.435 -1.621 0.00 0.00 H+0 HETATM 194 H UNK 0 6.823 7.253 0.808 0.00 0.00 H+0 HETATM 195 H UNK 0 7.380 3.588 -0.660 0.00 0.00 H+0 HETATM 196 H UNK 0 3.482 3.587 1.241 0.00 0.00 H+0 HETATM 197 H UNK 0 3.136 5.957 0.788 0.00 0.00 H+0 HETATM 198 H UNK 0 3.922 7.919 -0.193 0.00 0.00 H+0 HETATM 199 H UNK 0 4.091 0.904 -4.600 0.00 0.00 H+0 HETATM 200 H UNK 0 1.846 0.772 -4.624 0.00 0.00 H+0 HETATM 201 H UNK 0 1.306 2.819 -5.147 0.00 0.00 H+0 HETATM 202 H UNK 0 1.539 3.548 -3.512 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.843 3.338 -4.515 0.00 0.00 H+0 HETATM 204 H UNK 0 0.086 3.688 -2.087 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.120 2.428 -1.877 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.999 1.304 -3.629 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.917 -0.135 -5.383 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.018 -0.657 -3.795 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.571 0.282 -1.039 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.946 -1.242 -1.851 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.085 0.223 -2.033 0.00 0.00 H+0 HETATM 212 H UNK 0 2.144 -1.337 -3.264 0.00 0.00 H+0 HETATM 213 H UNK 0 2.122 -3.028 -2.066 0.00 0.00 H+0 HETATM 214 H UNK 0 6.587 -0.819 -2.847 0.00 0.00 H+0 HETATM 215 H UNK 0 5.241 -2.089 0.691 0.00 0.00 H+0 HETATM 216 H UNK 0 2.688 -2.719 4.186 0.00 0.00 H+0 HETATM 217 H UNK 0 2.378 -7.271 1.911 0.00 0.00 H+0 HETATM 218 H UNK 0 5.712 -8.351 1.652 0.00 0.00 H+0 HETATM 219 H UNK 0 5.225 -7.401 3.821 0.00 0.00 H+0 HETATM 220 H UNK 0 4.823 -9.154 3.774 0.00 0.00 H+0 HETATM 221 H UNK 0 2.885 -8.675 4.408 0.00 0.00 H+0 HETATM 222 H UNK 0 2.849 -9.448 1.901 0.00 0.00 H+0 HETATM 223 H UNK 0 5.299 -10.329 0.679 0.00 0.00 H+0 HETATM 224 H UNK 0 2.848 -9.982 -0.384 0.00 0.00 H+0 HETATM 225 H UNK 0 4.361 -8.395 -1.721 0.00 0.00 H+0 HETATM 226 H UNK 0 2.864 -7.219 -1.081 0.00 0.00 H+0 HETATM 227 H UNK 0 1.196 -7.202 -1.967 0.00 0.00 H+0 HETATM 228 H UNK 0 0.063 -10.023 -1.777 0.00 0.00 H+0 HETATM 229 H UNK 0 1.097 -9.249 -2.966 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.022 -9.422 -3.938 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.400 -7.547 -4.829 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.288 -6.696 -3.685 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.694 -7.572 -2.857 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.821 -10.098 -3.097 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.591 -7.261 -0.570 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.051 -10.003 -0.570 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.349 -8.971 0.852 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.644 -9.358 0.313 0.00 0.00 H+0 HETATM 239 H UNK 0 1.760 -4.301 5.799 0.00 0.00 H+0 HETATM 240 H UNK 0 0.672 -3.129 7.168 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.287 -2.408 3.828 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.104 -3.636 2.448 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.752 -0.904 7.252 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.101 -0.787 8.820 0.00 0.00 H+0 HETATM 245 H UNK 0 -0.769 -3.032 11.207 0.00 0.00 H+0 HETATM 246 H UNK 0 0.922 -3.247 9.641 0.00 0.00 H+0 HETATM 247 H UNK 0 0.761 -1.517 9.029 0.00 0.00 H+0 HETATM 248 H UNK 0 2.448 -1.528 10.559 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.712 -0.060 10.610 0.00 0.00 H+0 HETATM 250 H UNK 0 0.059 -1.579 12.648 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.966 -0.021 11.726 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.472 -2.419 12.403 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.067 -1.258 9.604 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.895 0.918 8.896 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.785 2.138 3.162 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.889 2.542 0.779 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.026 2.710 -1.155 0.00 0.00 H+0 HETATM 258 H UNK 0 -7.912 2.386 -4.272 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.530 4.094 -1.802 0.00 0.00 H+0 HETATM 260 H UNK 0 -7.982 4.708 -3.466 0.00 0.00 H+0 HETATM 261 H UNK 0 -9.001 3.466 -2.688 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.302 4.366 -4.558 0.00 0.00 H+0 HETATM 263 H UNK 0 -6.013 4.275 -6.506 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.507 1.652 -6.158 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.290 0.892 -8.140 0.00 0.00 H+0 HETATM 266 H UNK 0 -2.891 2.332 -9.108 0.00 0.00 H+0 HETATM 267 H UNK 0 -0.782 2.268 -7.722 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.427 0.338 -8.469 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.719 -0.412 -6.250 0.00 0.00 H+0 HETATM 270 H UNK 0 -7.031 0.527 -7.351 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.865 1.414 -9.807 0.00 0.00 H+0 HETATM 272 H UNK 0 -6.266 3.150 -8.606 0.00 0.00 H+0 HETATM 273 H UNK 0 -8.376 3.118 -8.409 0.00 0.00 H+0 HETATM 274 H UNK 0 -5.162 4.184 -2.560 0.00 0.00 H+0 HETATM 275 H UNK 0 -3.020 4.179 -3.385 0.00 0.00 H+0 HETATM 276 H UNK 0 -3.711 1.947 -2.159 0.00 0.00 H+0 HETATM 277 H UNK 0 -4.390 0.287 -3.453 0.00 0.00 H+0 HETATM 278 H UNK 0 -5.119 -1.567 0.118 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.002 -1.983 2.512 0.00 0.00 H+0 CONECT 1 2 159 160 161 CONECT 2 1 3 162 CONECT 3 2 4 131 163 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 164 CONECT 7 6 8 118 165 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 166 CONECT 11 10 12 31 167 CONECT 12 11 13 30 CONECT 13 12 14 168 CONECT 14 13 15 169 CONECT 15 14 16 28 CONECT 16 15 17 CONECT 17 16 18 26 170 CONECT 18 17 19 CONECT 19 18 20 22 171 CONECT 20 19 21 172 173 CONECT 21 20 174 CONECT 22 19 23 24 175 CONECT 23 22 176 CONECT 24 22 25 26 177 CONECT 25 24 178 CONECT 26 24 27 17 179 CONECT 27 26 180 CONECT 28 15 29 30 CONECT 29 28 CONECT 30 28 12 181 CONECT 31 11 32 33 CONECT 32 31 CONECT 33 31 34 182 CONECT 34 33 35 86 183 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 184 CONECT 38 37 39 60 185 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 186 CONECT 42 41 43 65 187 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 188 CONECT 46 45 47 50 189 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 190 CONECT 50 46 51 57 CONECT 51 50 52 191 CONECT 52 51 53 54 CONECT 53 52 192 CONECT 54 52 55 193 CONECT 55 54 56 57 CONECT 56 55 194 CONECT 57 55 58 50 CONECT 58 57 59 63 CONECT 59 58 60 195 CONECT 60 59 61 38 CONECT 61 60 62 196 CONECT 62 61 63 197 CONECT 63 62 64 58 CONECT 64 63 198 CONECT 65 42 66 76 199 CONECT 66 65 67 CONECT 67 66 68 75 200 CONECT 68 67 69 201 202 CONECT 69 68 70 71 203 CONECT 70 69 204 205 CONECT 71 69 72 73 206 CONECT 72 71 207 CONECT 73 71 74 75 208 CONECT 74 73 209 210 211 CONECT 75 73 67 CONECT 76 65 77 82 CONECT 77 76 78 212 CONECT 78 77 79 213 CONECT 79 78 80 83 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 76 214 CONECT 83 79 84 CONECT 84 83 85 89 CONECT 85 84 86 215 CONECT 86 85 87 34 CONECT 87 86 88 216 CONECT 88 87 89 111 CONECT 89 88 90 84 CONECT 90 89 91 CONECT 91 90 92 100 217 CONECT 92 91 93 CONECT 93 92 94 96 218 CONECT 94 93 95 219 220 CONECT 95 94 221 CONECT 96 93 97 98 222 CONECT 97 96 223 CONECT 98 96 99 100 224 CONECT 99 98 225 CONECT 100 98 101 91 226 CONECT 101 100 102 CONECT 102 101 103 110 227 CONECT 103 102 104 228 229 CONECT 104 103 105 106 230 CONECT 105 104 231 232 CONECT 106 104 107 108 233 CONECT 107 106 234 CONECT 108 106 109 110 235 CONECT 109 108 236 237 238 CONECT 110 108 102 CONECT 111 88 112 CONECT 112 111 113 117 CONECT 113 112 114 239 CONECT 114 113 115 240 CONECT 115 114 116 118 CONECT 116 115 117 241 CONECT 117 116 112 242 CONECT 118 115 119 7 243 CONECT 119 118 120 CONECT 120 119 121 129 244 CONECT 121 120 122 CONECT 122 121 123 125 245 CONECT 123 122 124 246 247 CONECT 124 123 248 CONECT 125 122 126 127 249 CONECT 126 125 250 CONECT 127 125 128 129 251 CONECT 128 127 252 CONECT 129 127 130 120 253 CONECT 130 129 254 CONECT 131 3 132 158 CONECT 132 131 133 255 CONECT 133 132 134 256 CONECT 134 133 135 157 CONECT 135 134 136 CONECT 136 135 137 155 257 CONECT 137 136 138 CONECT 138 137 139 140 258 CONECT 139 138 259 260 261 CONECT 140 138 141 153 262 CONECT 141 140 142 CONECT 142 141 143 151 263 CONECT 143 142 144 CONECT 144 143 145 147 264 CONECT 145 144 146 265 266 CONECT 146 145 267 CONECT 147 144 148 149 268 CONECT 148 147 269 CONECT 149 147 150 151 270 CONECT 150 149 271 CONECT 151 149 152 142 272 CONECT 152 151 273 CONECT 153 140 154 155 274 CONECT 154 153 275 CONECT 155 153 156 136 276 CONECT 156 155 277 CONECT 157 134 158 278 CONECT 158 157 131 279 CONECT 159 1 CONECT 160 1 CONECT 161 1 CONECT 162 2 CONECT 163 3 CONECT 164 6 CONECT 165 7 CONECT 166 10 CONECT 167 11 CONECT 168 13 CONECT 169 14 CONECT 170 17 CONECT 171 19 CONECT 172 20 CONECT 173 20 CONECT 174 21 CONECT 175 22 CONECT 176 23 CONECT 177 24 CONECT 178 25 CONECT 179 26 CONECT 180 27 CONECT 181 30 CONECT 182 33 CONECT 183 34 CONECT 184 37 CONECT 185 38 CONECT 186 41 CONECT 187 42 CONECT 188 45 CONECT 189 46 CONECT 190 49 CONECT 191 51 CONECT 192 53 CONECT 193 54 CONECT 194 56 CONECT 195 59 CONECT 196 61 CONECT 197 62 CONECT 198 64 CONECT 199 65 CONECT 200 67 CONECT 201 68 CONECT 202 68 CONECT 203 69 CONECT 204 70 CONECT 205 70 CONECT 206 71 CONECT 207 72 CONECT 208 73 CONECT 209 74 CONECT 210 74 CONECT 211 74 CONECT 212 77 CONECT 213 78 CONECT 214 82 CONECT 215 85 CONECT 216 87 CONECT 217 91 CONECT 218 93 CONECT 219 94 CONECT 220 94 CONECT 221 95 CONECT 222 96 CONECT 223 97 CONECT 224 98 CONECT 225 99 CONECT 226 100 CONECT 227 102 CONECT 228 103 CONECT 229 103 CONECT 230 104 CONECT 231 105 CONECT 232 105 CONECT 233 106 CONECT 234 107 CONECT 235 108 CONECT 236 109 CONECT 237 109 CONECT 238 109 CONECT 239 113 CONECT 240 114 CONECT 241 116 CONECT 242 117 CONECT 243 118 CONECT 244 120 CONECT 245 122 CONECT 246 123 CONECT 247 123 CONECT 248 124 CONECT 249 125 CONECT 250 126 CONECT 251 127 CONECT 252 128 CONECT 253 129 CONECT 254 130 CONECT 255 132 CONECT 256 133 CONECT 257 136 CONECT 258 138 CONECT 259 139 CONECT 260 139 CONECT 261 139 CONECT 262 140 CONECT 263 142 CONECT 264 144 CONECT 265 145 CONECT 266 145 CONECT 267 146 CONECT 268 147 CONECT 269 148 CONECT 270 149 CONECT 271 150 CONECT 272 151 CONECT 273 152 CONECT 274 153 CONECT 275 154 CONECT 276 155 CONECT 277 156 CONECT 278 157 CONECT 279 158 MASTER 0 0 0 0 0 0 0 0 279 0 590 0 END SMILES for NP0005754 (GalacardinA)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])C([H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C2([H])[H])C([H])=C4[H])C2=C([H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0005754 (GalacardinA)InChI=1S/C101H121Cl2N9O46/c1-32-70(120)48(104)26-60(143-32)154-87-39-11-18-52(47(103)21-39)148-55-23-40-22-54(88(55)158-101-89(79(129)75(125)59(31-116)153-101)155-61-27-49(105)71(121)33(2)144-61)146-42-14-7-36(8-15-42)86(157-100-83(133)78(128)74(124)58(30-115)152-100)68(111-90(135)63(106-4)35-5-12-43(13-6-35)147-97-84(134)80(130)85(34(3)145-97)156-99-82(132)77(127)73(123)57(29-114)151-99)94(139)108-65(38-10-17-53(46(102)20-38)149-98-81(131)76(126)72(122)56(28-113)150-98)91(136)109-66(40)93(138)107-64-37-9-16-50(118)44(19-37)62-45(24-41(117)25-51(62)119)67(96(141)142)110-95(140)69(87)112-92(64)137/h5-25,32-34,48-49,56-61,63-87,89,97-101,106,113-134H,26-31,104-105H2,1-4H3,(H,107,138)(H,108,139)(H,109,136)(H,110,140)(H,111,135)(H,112,137)(H,141,142)/t32-,33+,34-,48-,49-,56-,57+,58-,59-,60+,61-,63+,64-,65-,66-,67+,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87+,89+,97-,98+,99+,100-,101-/m0/s1 3D Structure for NP0005754 (GalacardinA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C101H121Cl2N9O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2268.0000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2265.67827 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19S,22S,25S,28S,40R)-2-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6S)-3-{[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-19-[(2R)-2-(4-{[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,19S,22S,25S,28S,40R)-2-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5R,6S)-3-{[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-49-chloro-22-(3-chloro-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-19-[(2R)-2-(4-{[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-2-(methylamino)acetamido]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(C(=O)NC1C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)C(OC5CC(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)C4NC(=O)C(NC1=O)C1=CC(Cl)=C(OC4OC(CO)C(O)C(O)C4O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3OC1OC(CO)C(O)C(O)C1OC1CC(N)C(O)C(C)O1)C=C2)C1=CC=C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C101H121Cl2N9O46/c1-32-70(120)48(104)26-60(143-32)154-87-39-11-18-52(47(103)21-39)148-55-23-40-22-54(88(55)158-101-89(79(129)75(125)59(31-116)153-101)155-61-27-49(105)71(121)33(2)144-61)146-42-14-7-36(8-15-42)86(157-100-83(133)78(128)74(124)58(30-115)152-100)68(111-90(135)63(106-4)35-5-12-43(13-6-35)147-97-84(134)80(130)85(34(3)145-97)156-99-82(132)77(127)73(123)57(29-114)151-99)94(139)108-65(38-10-17-53(46(102)20-38)149-98-81(131)76(126)72(122)56(28-113)150-98)91(136)109-66(40)93(138)107-64-37-9-16-50(118)44(19-37)62-45(24-41(117)25-51(62)119)67(96(141)142)110-95(140)69(87)112-92(64)137/h5-25,32-34,48-49,56-61,63-87,89,97-101,106,113-134H,26-31,104-105H2,1-4H3,(H,107,138)(H,108,139)(H,109,136)(H,110,140)(H,111,135)(H,112,137)(H,141,142) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VZHGBVYVAUUUAQ-UHFFFAOYSA-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 | NPA014320 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17288100 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16131393 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
