Showing NP-Card for Deoxyactagardine B (NP0009255)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:39:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009255 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Deoxyactagardine B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Deoxyactagardine B is found in Actinoplanes. It was first documented in 2010 (PMID: 20520597). Based on a literature review very few articles have been published on 11-({[18-amino-5,8,11,14,17-pentahydroxy-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl](hydroxy)methylidene}amino)-44-(butan-2-yl)-41-(2-carboxyethyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecahydroxy-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-33-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8⁵,¹⁵]Hexatetraconta-6,9,16,19,26,29,31,34,37,39,42,45-dodecaene-25-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009255 (Deoxyactagardine B)
Mrv1652307012120313D
252257 0 0 0 0 999 V2000
-4.3196 -8.9071 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -8.8340 0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2231 -7.7830 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6115 -8.1144 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -6.3833 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4841 -6.0213 1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -4.7162 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -4.5884 2.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -3.5250 1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1874 -2.3912 1.2179 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -1.8952 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -0.7827 2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -2.4007 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5274 -1.7671 1.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4592 -2.0511 3.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6658 -1.2970 3.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 -3.5123 3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -2.3689 -0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 -1.4862 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 -2.0075 -2.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -0.0678 -1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8752 0.2245 -0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -0.4107 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -1.3345 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -0.0368 -0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6113 -0.6877 0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0641 0.5183 1.9328 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 0.9745 3.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7166 2.4499 3.0353 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3838 2.7681 1.8123 N 0 0 1 0 0 0 0 0 0 0 0 0
7.4331 2.8869 4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0465 2.3230 5.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 3.8374 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7056 3.7813 3.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2328 5.2173 3.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4785 5.7250 4.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7004 2.9174 4.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 2.9240 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6807 2.1207 3.6256 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6352 2.5057 2.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1064 1.3778 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3877 1.2631 1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 0.4582 1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3242 0.6871 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3495 2.0351 -0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6032 2.3450 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6478 3.1265 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5733 3.1004 -1.8151 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1678 2.3397 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7640 2.0093 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0824 1.1858 -4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8378 0.7171 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 1.0218 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9246 1.8560 -2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9488 0.3613 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7693 0.4538 1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8712 -0.0229 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 -1.1336 -1.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4349 -2.3992 -0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7950 -2.9483 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3296 -3.4575 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4393 -1.3134 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2610 -2.4489 -2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 -0.4663 -1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 0.7707 -2.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3214 0.7059 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 0.6314 -3.0636 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 -0.2648 -4.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0288 -1.0469 -4.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6189 -2.0263 -3.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 -3.3920 -3.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 -3.9698 -3.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 -4.4863 -3.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8818 -4.0826 -3.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7692 -5.2757 -3.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1531 -4.9182 -3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8357 -4.1655 -2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 -5.4359 -4.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -4.5039 -1.5533 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -5.4364 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 -5.6598 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0411 1.2551 -3.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 2.2747 -4.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2743 3.6188 -4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 4.4141 -3.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 4.1413 -3.9640 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 3.7137 -2.9829 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5407 4.7075 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 4.8815 -1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4699 5.4108 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2194 5.2284 0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6555 5.6722 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5244 5.5657 1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9608 6.0169 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0977 6.6113 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0678 3.8952 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 3.0970 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5501 3.3717 1.8584 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1687 3.6714 3.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3568 3.6221 4.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0273 2.2733 4.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9355 3.9718 5.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0866 2.8201 3.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 3.4163 4.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0553 1.4149 3.7813 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0568 0.5223 2.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7193 -0.2523 2.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0349 -1.9311 2.0583 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 -3.0369 2.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4283 -4.1999 3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1059 -0.5096 2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 -1.0181 3.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -0.9938 1.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3649 -0.1513 0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7698 0.2111 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3108 -0.8472 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0801 -0.6001 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2708 0.6524 -2.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.5332 0.2763 -2.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1193 2.1733 -3.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4146 1.7449 -2.0647 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3334 3.2247 -3.0797 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7445 3.4605 -3.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4950 2.2030 -4.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 -9.9551 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7805 -8.3211 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 -8.5396 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 -9.8182 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 -8.8331 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9229 -9.1896 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -7.5441 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 -7.8850 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -6.4463 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -6.8626 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8282 -1.7257 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 -3.4916 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -0.6634 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 -2.2487 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -1.7327 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -1.7011 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5608 -0.2337 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 -1.4902 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -4.1150 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 -3.9535 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -3.6200 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8425 0.3769 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 1.0039 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 1.0745 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 -1.0980 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9008 -1.5381 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 0.7092 4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 0.3534 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 3.0004 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8500 2.3100 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3152 3.8005 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3157 4.6490 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5284 3.4757 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4292 5.8808 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0759 5.2939 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3377 6.2348 4.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7356 1.0973 3.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2547 3.3681 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5095 2.9394 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4657 -0.7953 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009255 (Deoxyactagardine B)
RDKit 3D
252257 0 0 0 0 0 0 0 0999 V2000
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128251 1 0
128252 1 0
M END
3D SDF for NP0009255 (Deoxyactagardine B)
Mrv1652307012120313D
252257 0 0 0 0 999 V2000
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8.5077 -4.1937 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2604 -4.1070 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 -0.0113 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 1.8315 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -0.2363 -3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 1.0575 -3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 1.4506 -4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 0.2893 -5.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -1.0726 -4.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -1.4385 -5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4069 -1.4085 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -5.4240 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -3.2909 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.7436 -4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 -5.4843 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -6.1647 -3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1135 -5.9175 -5.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 -3.5007 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 1.6632 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 1.9856 -5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 2.2971 -5.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 4.9872 -4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 2.7502 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7756 6.3812 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 5.9514 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0871 5.0609 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6934 6.7232 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6130 4.6204 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5484 5.7945 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 5.2879 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9811 7.0582 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7059 6.5078 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3151 7.5905 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0218 6.5458 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3239 2.6248 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 4.7226 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1504 4.3481 3.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7689 2.3375 5.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3401 1.4604 4.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6378 2.0526 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 4.8248 5.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8300 4.3874 6.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5910 3.1090 6.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 0.8789 4.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 1.0211 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 -0.2867 3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 0.2871 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 -2.5156 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -3.8780 4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2603 -4.6637 2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -4.9475 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0256 -2.0219 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7534 0.7670 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9539 -0.0113 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5191 -0.4454 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0315 1.2624 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6154 -1.4192 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0387 0.5035 -3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4608 2.1687 -4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 1.3377 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8827 2.0564 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8653 4.2560 -4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4291 1.7886 -5.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 1.5029 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8088 2.3947 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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7 8 2 0 0 0 0
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25 26 1 0 0 0 0
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29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
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37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
44 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
58 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
21 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
73 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
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82 83 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
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95 96 1 0 0 0 0
95 97 1 0 0 0 0
93 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
101105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
121125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
80 5 1 0 0 0 0
127 89 1 0 0 0 0
111 9 1 0 0 0 0
64 25 1 0 0 0 0
54 46 1 0 0 0 0
54 49 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
2133 1 0 0 0 0
3134 1 6 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
5138 1 6 0 0 0
6139 1 0 0 0 0
9140 1 6 0 0 0
10141 1 0 0 0 0
13142 1 1 0 0 0
14143 1 0 0 0 0
14144 1 0 0 0 0
15145 1 1 0 0 0
16146 1 0 0 0 0
16147 1 0 0 0 0
16148 1 0 0 0 0
17149 1 0 0 0 0
17150 1 0 0 0 0
17151 1 0 0 0 0
18152 1 0 0 0 0
21153 1 1 0 0 0
22154 1 0 0 0 0
25155 1 1 0 0 0
26156 1 0 0 0 0
26157 1 0 0 0 0
28158 1 0 0 0 0
28159 1 0 0 0 0
29160 1 6 0 0 0
30161 1 0 0 0 0
30162 1 0 0 0 0
33163 1 0 0 0 0
34164 1 6 0 0 0
35165 1 0 0 0 0
35166 1 0 0 0 0
36167 1 0 0 0 0
39168 1 0 0 0 0
40169 1 0 0 0 0
40170 1 0 0 0 0
43171 1 0 0 0 0
44172 1 6 0 0 0
45173 1 0 0 0 0
45174 1 0 0 0 0
47175 1 0 0 0 0
48176 1 0 0 0 0
50177 1 0 0 0 0
51178 1 0 0 0 0
52179 1 0 0 0 0
53180 1 0 0 0 0
57181 1 0 0 0 0
58182 1 6 0 0 0
59183 1 1 0 0 0
60184 1 0 0 0 0
60185 1 0 0 0 0
60186 1 0 0 0 0
61187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
64190 1 0 0 0 0
65191 1 1 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
68195 1 0 0 0 0
68196 1 0 0 0 0
69197 1 6 0 0 0
70198 1 0 0 0 0
73199 1 6 0 0 0
74200 1 0 0 0 0
74201 1 0 0 0 0
75202 1 0 0 0 0
75203 1 0 0 0 0
78204 1 0 0 0 0
79205 1 0 0 0 0
84206 1 0 0 0 0
85207 1 0 0 0 0
85208 1 0 0 0 0
88209 1 0 0 0 0
89210 1 1 0 0 0
92211 1 0 0 0 0
93212 1 1 0 0 0
94213 1 0 0 0 0
94214 1 0 0 0 0
95215 1 1 0 0 0
96216 1 0 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
97219 1 0 0 0 0
97220 1 0 0 0 0
97221 1 0 0 0 0
100222 1 0 0 0 0
101223 1 6 0 0 0
102224 1 6 0 0 0
103225 1 0 0 0 0
103226 1 0 0 0 0
103227 1 0 0 0 0
104228 1 0 0 0 0
104229 1 0 0 0 0
104230 1 0 0 0 0
107231 1 0 0 0 0
108232 1 6 0 0 0
109233 1 0 0 0 0
109234 1 0 0 0 0
111235 1 1 0 0 0
112236 1 0 0 0 0
112237 1 0 0 0 0
112238 1 0 0 0 0
115239 1 0 0 0 0
116240 1 6 0 0 0
117241 1 0 0 0 0
117242 1 0 0 0 0
117243 1 0 0 0 0
120244 1 0 0 0 0
121245 1 6 0 0 0
124246 1 0 0 0 0
125247 1 0 0 0 0
125248 1 0 0 0 0
127249 1 6 0 0 0
128250 1 0 0 0 0
128251 1 0 0 0 0
128252 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009255
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])S[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H124N20O23S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-126-41(13)63(101-74(116)52-30-125-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)79(121)90-49(23-35(4)5)71(113)100-64(80(122)99-61)42(14)127-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-128-40(12)62(96-57(104)27-85-68(53)110)78(120)89-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,121)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,122)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38-,39-,40-,41-,42+,45+,47+,48+,49+,50-,51+,52-,53-,54+,55-,59+,60+,61-,62-,63+,64-/m1/s1
> <INCHI_KEY>
PAPAEJBODJVBID-UHFFFAOYSA-N
> <FORMULA>
C81H124N20O23S4
> <MOLECULAR_WEIGHT>
1874.24
> <EXACT_MASS>
1872.803105029
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
252
> <JCHEM_AVERAGE_POLARIZABILITY>
194.09968926667298
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_LOGP>
-8.218883758936123
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.8358501731446393
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1565231624062022
> <JCHEM_PKA_STRONGEST_BASIC>
7.757898140974219
> <JCHEM_POLAR_SURFACE_AREA>
660.4399999999999
> <JCHEM_REFRACTIVITY>
466.46190000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-33-isopropyl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009255 (Deoxyactagardine B)
RDKit 3D
252257 0 0 0 0 0 0 0 0999 V2000
-4.3196 -8.9071 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -8.8340 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -7.7830 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6115 -8.1144 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -6.3833 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4841 -6.0213 1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -4.7162 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -4.5884 2.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -3.5250 1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1874 -2.3912 1.2179 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -1.8952 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -0.7827 2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -2.4007 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5274 -1.7671 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 -2.0511 3.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6658 -1.2970 3.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 -3.5123 3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -2.3689 -0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 -1.4862 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 -2.0075 -2.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -0.0678 -1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8752 0.2245 -0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -0.4107 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -1.3345 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -0.0368 -0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6113 -0.6877 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 0.5183 1.9328 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 0.9745 3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7166 2.4499 3.0353 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3838 2.7681 1.8123 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4331 2.8869 4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0465 2.3230 5.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 3.8374 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7056 3.7813 3.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2328 5.2173 3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4785 5.7250 4.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7004 2.9174 4.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 2.9240 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6807 2.1207 3.6256 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6352 2.5057 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1064 1.3778 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3877 1.2631 1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 0.4582 1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3242 0.6871 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3495 2.0351 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6032 2.3450 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6478 3.1265 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5733 3.1004 -1.8151 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1678 2.3397 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7640 2.0093 -4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0824 1.1858 -4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8378 0.7171 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 1.0218 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9246 1.8560 -2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009255 (Deoxyactagardine B)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 -4.320 -8.907 0.746 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.823 -8.834 0.815 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.223 -7.783 -0.071 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.611 -8.114 -1.498 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.774 -6.383 0.223 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.484 -6.021 1.607 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.225 -4.716 2.097 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.334 -4.588 2.997 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.908 -3.525 1.645 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.187 -2.391 1.218 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.908 -1.895 1.377 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.823 -0.783 2.041 0.00 0.00 O+0 HETATM 13 C UNK 0 0.407 -2.401 0.921 0.00 0.00 C+0 HETATM 14 C UNK 0 1.527 -1.767 1.670 0.00 0.00 C+0 HETATM 15 C UNK 0 1.459 -2.051 3.153 0.00 0.00 C+0 HETATM 16 C UNK 0 2.666 -1.297 3.764 0.00 0.00 C+0 HETATM 17 C UNK 0 1.764 -3.512 3.420 0.00 0.00 C+0 HETATM 18 N UNK 0 0.542 -2.369 -0.516 0.00 0.00 N+0 HETATM 19 C UNK 0 1.222 -1.486 -1.365 0.00 0.00 C+0 HETATM 20 O UNK 0 1.635 -2.007 -2.470 0.00 0.00 O+0 HETATM 21 C UNK 0 1.528 -0.068 -1.192 0.00 0.00 C+0 HETATM 22 N UNK 0 2.875 0.225 -0.754 0.00 0.00 N+0 HETATM 23 C UNK 0 4.051 -0.411 -1.175 0.00 0.00 C+0 HETATM 24 O UNK 0 3.999 -1.335 -2.017 0.00 0.00 O+0 HETATM 25 C UNK 0 5.431 -0.037 -0.662 0.00 0.00 C+0 HETATM 26 C UNK 0 5.611 -0.688 0.682 0.00 0.00 C+0 HETATM 27 S UNK 0 5.064 0.518 1.933 0.00 0.00 S+0 HETATM 28 C UNK 0 6.368 0.975 3.077 0.00 0.00 C+0 HETATM 29 C UNK 0 6.717 2.450 3.035 0.00 0.00 C+0 HETATM 30 N UNK 0 7.384 2.768 1.812 0.00 0.00 N+0 HETATM 31 C UNK 0 7.433 2.887 4.253 0.00 0.00 C+0 HETATM 32 O UNK 0 7.046 2.323 5.343 0.00 0.00 O+0 HETATM 33 N UNK 0 8.465 3.837 4.329 0.00 0.00 N+0 HETATM 34 C UNK 0 9.706 3.781 3.558 0.00 0.00 C+0 HETATM 35 C UNK 0 10.233 5.217 3.478 0.00 0.00 C+0 HETATM 36 O UNK 0 10.479 5.725 4.752 0.00 0.00 O+0 HETATM 37 C UNK 0 10.700 2.917 4.239 0.00 0.00 C+0 HETATM 38 O UNK 0 10.626 2.924 5.520 0.00 0.00 O+0 HETATM 39 N UNK 0 11.681 2.121 3.626 0.00 0.00 N+0 HETATM 40 C UNK 0 12.635 2.506 2.631 0.00 0.00 C+0 HETATM 41 C UNK 0 13.106 1.378 1.787 0.00 0.00 C+0 HETATM 42 O UNK 0 14.388 1.263 1.720 0.00 0.00 O+0 HETATM 43 N UNK 0 12.319 0.458 1.079 0.00 0.00 N+0 HETATM 44 C UNK 0 11.324 0.687 0.075 0.00 0.00 C+0 HETATM 45 C UNK 0 11.350 2.035 -0.567 0.00 0.00 C+0 HETATM 46 C UNK 0 12.603 2.345 -1.266 0.00 0.00 C+0 HETATM 47 C UNK 0 13.648 3.127 -0.842 0.00 0.00 C+0 HETATM 48 N UNK 0 14.573 3.100 -1.815 0.00 0.00 N+0 HETATM 49 C UNK 0 14.168 2.340 -2.839 0.00 0.00 C+0 HETATM 50 C UNK 0 14.764 2.009 -4.062 0.00 0.00 C+0 HETATM 51 C UNK 0 14.082 1.186 -4.932 0.00 0.00 C+0 HETATM 52 C UNK 0 12.838 0.717 -4.571 0.00 0.00 C+0 HETATM 53 C UNK 0 12.232 1.022 -3.388 0.00 0.00 C+0 HETATM 54 C UNK 0 12.925 1.856 -2.505 0.00 0.00 C+0 HETATM 55 C UNK 0 9.949 0.361 0.548 0.00 0.00 C+0 HETATM 56 O UNK 0 9.769 0.454 1.814 0.00 0.00 O+0 HETATM 57 N UNK 0 8.871 -0.023 -0.246 0.00 0.00 N+0 HETATM 58 C UNK 0 8.805 -1.134 -1.171 0.00 0.00 C+0 HETATM 59 C UNK 0 9.435 -2.399 -0.691 0.00 0.00 C+0 HETATM 60 C UNK 0 8.795 -2.948 0.573 0.00 0.00 C+0 HETATM 61 C UNK 0 9.330 -3.458 -1.750 0.00 0.00 C+0 HETATM 62 C UNK 0 7.439 -1.313 -1.713 0.00 0.00 C+0 HETATM 63 O UNK 0 7.261 -2.449 -2.309 0.00 0.00 O+0 HETATM 64 N UNK 0 6.344 -0.466 -1.684 0.00 0.00 N+0 HETATM 65 C UNK 0 1.230 0.771 -2.440 0.00 0.00 C+0 HETATM 66 C UNK 0 2.321 0.706 -3.470 0.00 0.00 C+0 HETATM 67 S UNK 0 -0.412 0.631 -3.064 0.00 0.00 S+0 HETATM 68 C UNK 0 -0.711 -0.265 -4.559 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.029 -1.047 -4.354 0.00 0.00 C+0 HETATM 70 N UNK 0 -1.619 -2.026 -3.327 0.00 0.00 N+0 HETATM 71 C UNK 0 -1.473 -3.392 -3.367 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.365 -3.970 -3.725 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.474 -4.486 -3.026 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.882 -4.083 -3.405 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.769 -5.276 -3.046 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.153 -4.918 -3.432 0.00 0.00 C+0 HETATM 77 O UNK 0 -6.836 -4.165 -2.724 0.00 0.00 O+0 HETATM 78 O UNK 0 -6.676 -5.436 -4.595 0.00 0.00 O+0 HETATM 79 N UNK 0 -2.402 -4.504 -1.553 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.984 -5.436 -0.637 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.710 -5.660 -0.344 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.075 -0.139 -3.800 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.125 -0.744 -3.389 0.00 0.00 O+0 HETATM 84 N UNK 0 -3.041 1.255 -3.679 0.00 0.00 N+0 HETATM 85 C UNK 0 -2.862 2.275 -4.678 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.274 3.619 -4.194 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.279 4.414 -3.959 0.00 0.00 O+0 HETATM 88 N UNK 0 -4.523 4.141 -3.964 0.00 0.00 N+0 HETATM 89 C UNK 0 -5.556 3.714 -2.983 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.541 4.707 -1.879 0.00 0.00 C+0 HETATM 91 O UNK 0 -4.256 4.882 -1.588 0.00 0.00 O+0 HETATM 92 N UNK 0 -6.470 5.411 -1.171 0.00 0.00 N+0 HETATM 93 C UNK 0 -7.219 5.228 0.071 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.656 5.672 -0.113 0.00 0.00 C+0 HETATM 95 C UNK 0 -9.524 5.566 1.079 0.00 0.00 C+0 HETATM 96 C UNK 0 -10.961 6.017 0.722 0.00 0.00 C+0 HETATM 97 C UNK 0 -9.098 6.611 2.132 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.068 3.895 0.673 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.353 3.097 -0.057 0.00 0.00 O+0 HETATM 100 N UNK 0 -7.550 3.372 1.858 0.00 0.00 N+0 HETATM 101 C UNK 0 -7.169 3.671 3.221 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.357 3.622 4.165 0.00 0.00 C+0 HETATM 103 C UNK 0 -9.027 2.273 4.207 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.936 3.972 5.575 0.00 0.00 C+0 HETATM 105 C UNK 0 -6.087 2.820 3.759 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.056 3.416 4.266 0.00 0.00 O+0 HETATM 107 N UNK 0 -6.055 1.415 3.781 0.00 0.00 N+0 HETATM 108 C UNK 0 -6.057 0.522 2.631 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.719 -0.252 2.601 0.00 0.00 C+0 HETATM 110 S UNK 0 -5.035 -1.931 2.058 0.00 0.00 S+0 HETATM 111 C UNK 0 -3.812 -3.037 2.816 0.00 0.00 C+0 HETATM 112 C UNK 0 -4.428 -4.200 3.526 0.00 0.00 C+0 HETATM 113 C UNK 0 -7.106 -0.510 2.696 0.00 0.00 C+0 HETATM 114 O UNK 0 -7.393 -1.018 3.834 0.00 0.00 O+0 HETATM 115 N UNK 0 -7.836 -0.994 1.584 0.00 0.00 N+0 HETATM 116 C UNK 0 -8.365 -0.151 0.517 0.00 0.00 C+0 HETATM 117 C UNK 0 -9.770 0.211 0.940 0.00 0.00 C+0 HETATM 118 C UNK 0 -8.311 -0.847 -0.793 0.00 0.00 C+0 HETATM 119 O UNK 0 -7.440 -1.787 -0.865 0.00 0.00 O+0 HETATM 120 N UNK 0 -9.080 -0.600 -1.921 0.00 0.00 N+0 HETATM 121 C UNK 0 -9.271 0.652 -2.623 0.00 0.00 C+0 HETATM 122 C UNK 0 -10.706 1.011 -2.594 0.00 0.00 C+0 HETATM 123 O UNK 0 -11.533 0.276 -2.029 0.00 0.00 O+0 HETATM 124 O UNK 0 -11.119 2.173 -3.204 0.00 0.00 O+0 HETATM 125 C UNK 0 -8.415 1.745 -2.065 0.00 0.00 C+0 HETATM 126 S UNK 0 -8.333 3.225 -3.080 0.00 0.00 S+0 HETATM 127 C UNK 0 -6.745 3.461 -3.771 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.495 2.203 -4.638 0.00 0.00 C+0 HETATM 129 H UNK 0 -4.689 -9.955 0.621 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.781 -8.321 -0.048 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.798 -8.540 1.702 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.451 -9.818 0.392 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.427 -8.833 1.853 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.138 -7.801 0.054 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.923 -9.190 -1.569 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.503 -7.544 -1.828 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.786 -7.885 -2.206 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.831 -6.446 0.024 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.481 -6.863 2.267 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.700 -3.771 0.858 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.828 -1.726 0.609 0.00 0.00 H+0 HETATM 142 H UNK 0 0.414 -3.492 1.264 0.00 0.00 H+0 HETATM 143 H UNK 0 1.549 -0.663 1.563 0.00 0.00 H+0 HETATM 144 H UNK 0 2.478 -2.249 1.315 0.00 0.00 H+0 HETATM 145 H UNK 0 0.535 -1.733 3.624 0.00 0.00 H+0 HETATM 146 H UNK 0 3.544 -1.701 3.233 0.00 0.00 H+0 HETATM 147 H UNK 0 2.561 -0.234 3.481 0.00 0.00 H+0 HETATM 148 H UNK 0 2.725 -1.490 4.836 0.00 0.00 H+0 HETATM 149 H UNK 0 1.869 -4.115 2.494 0.00 0.00 H+0 HETATM 150 H UNK 0 1.028 -3.954 4.142 0.00 0.00 H+0 HETATM 151 H UNK 0 2.761 -3.620 3.931 0.00 0.00 H+0 HETATM 152 H UNK 0 0.017 -3.185 -0.985 0.00 0.00 H+0 HETATM 153 H UNK 0 0.843 0.377 -0.395 0.00 0.00 H+0 HETATM 154 H UNK 0 3.015 1.004 -0.036 0.00 0.00 H+0 HETATM 155 H UNK 0 5.424 1.075 -0.607 0.00 0.00 H+0 HETATM 156 H UNK 0 6.593 -1.098 0.884 0.00 0.00 H+0 HETATM 157 H UNK 0 4.901 -1.538 0.745 0.00 0.00 H+0 HETATM 158 H UNK 0 6.000 0.709 4.113 0.00 0.00 H+0 HETATM 159 H UNK 0 7.253 0.353 2.904 0.00 0.00 H+0 HETATM 160 H UNK 0 5.745 3.000 3.036 0.00 0.00 H+0 HETATM 161 H UNK 0 6.850 2.310 1.042 0.00 0.00 H+0 HETATM 162 H UNK 0 7.315 3.801 1.646 0.00 0.00 H+0 HETATM 163 H UNK 0 8.316 4.649 5.008 0.00 0.00 H+0 HETATM 164 H UNK 0 9.528 3.476 2.504 0.00 0.00 H+0 HETATM 165 H UNK 0 9.429 5.881 3.044 0.00 0.00 H+0 HETATM 166 H UNK 0 11.076 5.294 2.796 0.00 0.00 H+0 HETATM 167 H UNK 0 11.338 6.235 4.710 0.00 0.00 H+0 HETATM 168 H UNK 0 11.736 1.097 3.926 0.00 0.00 H+0 HETATM 169 H UNK 0 12.255 3.368 2.062 0.00 0.00 H+0 HETATM 170 H UNK 0 13.509 2.939 3.215 0.00 0.00 H+0 HETATM 171 H UNK 0 12.486 -0.571 1.313 0.00 0.00 H+0 HETATM 172 H UNK 0 11.488 -0.050 -0.781 0.00 0.00 H+0 HETATM 173 H UNK 0 11.041 2.808 0.132 0.00 0.00 H+0 HETATM 174 H UNK 0 10.544 2.004 -1.368 0.00 0.00 H+0 HETATM 175 H UNK 0 13.728 3.674 0.116 0.00 0.00 H+0 HETATM 176 H UNK 0 15.507 3.602 -1.798 0.00 0.00 H+0 HETATM 177 H UNK 0 15.745 2.394 -4.324 0.00 0.00 H+0 HETATM 178 H UNK 0 14.505 0.896 -5.907 0.00 0.00 H+0 HETATM 179 H UNK 0 12.312 0.078 -5.254 0.00 0.00 H+0 HETATM 180 H UNK 0 11.261 0.662 -3.091 0.00 0.00 H+0 HETATM 181 H UNK 0 7.986 0.574 -0.177 0.00 0.00 H+0 HETATM 182 H UNK 0 9.466 -0.795 -2.036 0.00 0.00 H+0 HETATM 183 H UNK 0 10.548 -2.247 -0.505 0.00 0.00 H+0 HETATM 184 H UNK 0 8.770 -2.130 1.294 0.00 0.00 H+0 HETATM 185 H UNK 0 9.256 -3.878 0.906 0.00 0.00 H+0 HETATM 186 H UNK 0 7.726 -3.213 0.340 0.00 0.00 H+0 HETATM 187 H UNK 0 9.390 -3.086 -2.789 0.00 0.00 H+0 HETATM 188 H UNK 0 8.508 -4.194 -1.574 0.00 0.00 H+0 HETATM 189 H UNK 0 10.260 -4.107 -1.654 0.00 0.00 H+0 HETATM 190 H UNK 0 6.073 -0.011 -2.640 0.00 0.00 H+0 HETATM 191 H UNK 0 1.326 1.831 -2.037 0.00 0.00 H+0 HETATM 192 H UNK 0 2.455 -0.236 -3.979 0.00 0.00 H+0 HETATM 193 H UNK 0 3.269 1.058 -3.058 0.00 0.00 H+0 HETATM 194 H UNK 0 2.079 1.451 -4.291 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.698 0.289 -5.505 0.00 0.00 H+0 HETATM 196 H UNK 0 0.070 -1.073 -4.694 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.325 -1.438 -5.301 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.407 -1.409 -2.433 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.277 -5.424 -3.516 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.207 -3.291 -2.667 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.015 -3.744 -4.416 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.724 -5.484 -1.959 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.418 -6.165 -3.583 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.114 -5.918 -5.292 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.748 -3.501 -1.236 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.165 1.663 -2.688 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.452 1.986 -5.599 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.823 2.297 -5.085 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.852 4.987 -4.531 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.244 2.750 -2.499 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.776 6.381 -1.559 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.831 5.951 0.852 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.087 5.061 -0.931 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.693 6.723 -0.501 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.613 4.620 1.578 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.548 5.795 1.637 0.00 0.00 H+0 HETATM 217 H UNK 0 -11.303 5.288 -0.037 0.00 0.00 H+0 HETATM 218 H UNK 0 -10.981 7.058 0.405 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.706 6.508 3.055 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.315 7.590 1.634 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.022 6.546 2.328 0.00 0.00 H+0 HETATM 222 H UNK 0 -8.324 2.625 1.806 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.834 4.723 3.229 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.150 4.348 3.900 0.00 0.00 H+0 HETATM 225 H UNK 0 -9.769 2.337 5.050 0.00 0.00 H+0 HETATM 226 H UNK 0 -8.340 1.460 4.486 0.00 0.00 H+0 HETATM 227 H UNK 0 -9.638 2.053 3.298 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.207 4.825 5.565 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.830 4.387 6.124 0.00 0.00 H+0 HETATM 230 H UNK 0 -7.591 3.109 6.154 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.018 0.879 4.712 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.109 1.021 1.667 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.366 -0.287 3.661 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.967 0.287 1.999 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.123 -2.516 3.507 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.777 -3.878 4.531 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.260 -4.664 2.958 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.615 -4.947 3.712 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.026 -2.022 1.502 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.753 0.767 0.520 0.00 0.00 H+0 HETATM 241 H UNK 0 -9.954 -0.011 2.031 0.00 0.00 H+0 HETATM 242 H UNK 0 -10.519 -0.445 0.416 0.00 0.00 H+0 HETATM 243 H UNK 0 -10.031 1.262 0.811 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.615 -1.419 -2.357 0.00 0.00 H+0 HETATM 245 H UNK 0 -9.039 0.503 -3.726 0.00 0.00 H+0 HETATM 246 H UNK 0 -11.461 2.169 -4.164 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.390 1.338 -1.919 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.883 2.056 -1.097 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.865 4.256 -4.578 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.429 1.789 -5.026 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.957 1.503 -3.932 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.809 2.395 -5.454 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 133 CONECT 3 2 4 5 134 CONECT 4 3 135 136 137 CONECT 5 3 6 80 138 CONECT 6 5 7 139 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 111 140 CONECT 10 9 11 141 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 142 CONECT 14 13 15 143 144 CONECT 15 14 16 17 145 CONECT 16 15 146 147 148 CONECT 17 15 149 150 151 CONECT 18 13 19 152 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 65 153 CONECT 22 21 23 154 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 64 155 CONECT 26 25 27 156 157 CONECT 27 26 28 CONECT 28 27 29 158 159 CONECT 29 28 30 31 160 CONECT 30 29 161 162 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 163 CONECT 34 33 35 37 164 CONECT 35 34 36 165 166 CONECT 36 35 167 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 168 CONECT 40 39 41 169 170 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 171 CONECT 44 43 45 55 172 CONECT 45 44 46 173 174 CONECT 46 45 47 54 CONECT 47 46 48 175 CONECT 48 47 49 176 CONECT 49 48 50 54 CONECT 50 49 51 177 CONECT 51 50 52 178 CONECT 52 51 53 179 CONECT 53 52 54 180 CONECT 54 53 46 49 CONECT 55 44 56 57 CONECT 56 55 CONECT 57 55 58 181 CONECT 58 57 59 62 182 CONECT 59 58 60 61 183 CONECT 60 59 184 185 186 CONECT 61 59 187 188 189 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 25 190 CONECT 65 21 66 67 191 CONECT 66 65 192 193 194 CONECT 67 65 68 CONECT 68 67 69 195 196 CONECT 69 68 70 82 197 CONECT 70 69 71 198 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 79 199 CONECT 74 73 75 200 201 CONECT 75 74 76 202 203 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 204 CONECT 79 73 80 205 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 69 83 84 CONECT 83 82 CONECT 84 82 85 206 CONECT 85 84 86 207 208 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 209 CONECT 89 88 90 127 210 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 211 CONECT 93 92 94 98 212 CONECT 94 93 95 213 214 CONECT 95 94 96 97 215 CONECT 96 95 216 217 218 CONECT 97 95 219 220 221 CONECT 98 93 99 100 CONECT 99 98 CONECT 100 98 101 222 CONECT 101 100 102 105 223 CONECT 102 101 103 104 224 CONECT 103 102 225 226 227 CONECT 104 102 228 229 230 CONECT 105 101 106 107 CONECT 106 105 CONECT 107 105 108 231 CONECT 108 107 109 113 232 CONECT 109 108 110 233 234 CONECT 110 109 111 CONECT 111 110 112 9 235 CONECT 112 111 236 237 238 CONECT 113 108 114 115 CONECT 114 113 CONECT 115 113 116 239 CONECT 116 115 117 118 240 CONECT 117 116 241 242 243 CONECT 118 116 119 120 CONECT 119 118 CONECT 120 118 121 244 CONECT 121 120 122 125 245 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 246 CONECT 125 121 126 247 248 CONECT 126 125 127 CONECT 127 126 128 89 249 CONECT 128 127 250 251 252 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 2 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 4 CONECT 138 5 CONECT 139 6 CONECT 140 9 CONECT 141 10 CONECT 142 13 CONECT 143 14 CONECT 144 14 CONECT 145 15 CONECT 146 16 CONECT 147 16 CONECT 148 16 CONECT 149 17 CONECT 150 17 CONECT 151 17 CONECT 152 18 CONECT 153 21 CONECT 154 22 CONECT 155 25 CONECT 156 26 CONECT 157 26 CONECT 158 28 CONECT 159 28 CONECT 160 29 CONECT 161 30 CONECT 162 30 CONECT 163 33 CONECT 164 34 CONECT 165 35 CONECT 166 35 CONECT 167 36 CONECT 168 39 CONECT 169 40 CONECT 170 40 CONECT 171 43 CONECT 172 44 CONECT 173 45 CONECT 174 45 CONECT 175 47 CONECT 176 48 CONECT 177 50 CONECT 178 51 CONECT 179 52 CONECT 180 53 CONECT 181 57 CONECT 182 58 CONECT 183 59 CONECT 184 60 CONECT 185 60 CONECT 186 60 CONECT 187 61 CONECT 188 61 CONECT 189 61 CONECT 190 64 CONECT 191 65 CONECT 192 66 CONECT 193 66 CONECT 194 66 CONECT 195 68 CONECT 196 68 CONECT 197 69 CONECT 198 70 CONECT 199 73 CONECT 200 74 CONECT 201 74 CONECT 202 75 CONECT 203 75 CONECT 204 78 CONECT 205 79 CONECT 206 84 CONECT 207 85 CONECT 208 85 CONECT 209 88 CONECT 210 89 CONECT 211 92 CONECT 212 93 CONECT 213 94 CONECT 214 94 CONECT 215 95 CONECT 216 96 CONECT 217 96 CONECT 218 96 CONECT 219 97 CONECT 220 97 CONECT 221 97 CONECT 222 100 CONECT 223 101 CONECT 224 102 CONECT 225 103 CONECT 226 103 CONECT 227 103 CONECT 228 104 CONECT 229 104 CONECT 230 104 CONECT 231 107 CONECT 232 108 CONECT 233 109 CONECT 234 109 CONECT 235 111 CONECT 236 112 CONECT 237 112 CONECT 238 112 CONECT 239 115 CONECT 240 116 CONECT 241 117 CONECT 242 117 CONECT 243 117 CONECT 244 120 CONECT 245 121 CONECT 246 124 CONECT 247 125 CONECT 248 125 CONECT 249 127 CONECT 250 128 CONECT 251 128 CONECT 252 128 MASTER 0 0 0 0 0 0 0 0 252 0 514 0 END SMILES for NP0009255 (Deoxyactagardine B)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])S[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0009255 (Deoxyactagardine B)InChI=1S/C81H124N20O23S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-126-41(13)63(101-74(116)52-30-125-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)79(121)90-49(23-35(4)5)71(113)100-64(80(122)99-61)42(14)127-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-128-40(12)62(96-57(104)27-85-68(53)110)78(120)89-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,121)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,122)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38-,39-,40-,41-,42+,45+,47+,48+,49+,50-,51+,52-,53-,54+,55-,59+,60+,61-,62-,63+,64-/m1/s1 3D Structure for NP0009255 (Deoxyactagardine B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H124N20O23S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1874.2400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1872.80311 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-33-isopropyl-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C3CSCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C45)C(=O)NC(C(C)C)C(=O)N3)C(C)SCC(NC(=O)C(CCC(O)=O)NC1=O)C(=O)NCC(=O)NC1C(C)SCC(NC(=O)C(C)NC(=O)C(CSC2C)NC(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H124N20O23S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-126-41(13)63(101-74(116)52-30-125-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)79(121)90-49(23-35(4)5)71(113)100-64(80(122)99-61)42(14)127-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-128-40(12)62(96-57(104)27-85-68(53)110)78(120)89-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,121)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,122)(H,100,113)(H,101,116)(H,105,106)(H,123,124) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PAPAEJBODJVBID-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 | NPA005477 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444489 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 75237168 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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