Showing NP-Card for Siomycin C (NP0021369)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:37:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Siomycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Siomycin C is found in Streptomyces sioyaensis. Based on a literature review very few articles have been published on 2-[({2-[(11Z,15R,18S,26R,35R,46R,53S,59S)-18-[(3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8,60-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-28-oxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]Tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,51,54,57,60-icosaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-N-(3-methoxy-3-oxoprop-1-en-2-yl)prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021369 (Siomycin C)
Mrv1652307042107593D
196205 0 0 0 0 999 V2000
5.1302 4.2227 -3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 4.2967 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 5.3673 -1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 5.3158 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 6.2533 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 4.2928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3475 4.4600 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9194 5.8420 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 4.2461 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 4.5796 1.2802 N 0 0 2 0 0 0 0 0 0 0 0 0
6.9465 3.5603 2.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0914 2.6412 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 1.4599 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 0.8434 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.3787 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -1.1182 0.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3063 -2.4680 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3704 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -0.9226 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -0.1626 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 1.0249 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 1.5361 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 2.8674 1.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8873 2.7192 3.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -0.7059 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0621 -0.7574 1.8740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2412 -1.2743 3.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9587 -1.8595 4.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -3.6216 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -4.1861 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -5.7637 2.3970 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -5.6194 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -4.4008 3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -6.5643 2.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 -7.2011 3.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4800 4.8959 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8810 4.8339 3.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3862 7.1408 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2491 8.3288 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0162 8.8488 2.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 9.9572 2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0906 10.6445 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6128 10.3797 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4307 9.7556 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4629 11.4437 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2139 11.9457 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 5.5711 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 4.5836 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 1.4029 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 0.1929 -0.9524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1781 -0.4670 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -1.2903 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -1.7482 2.2026 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.8983 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.3276 0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 1.8271 -1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.8373 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 4.0335 -2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.8422 -3.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1900 2.5739 -4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 4.1273 -3.4587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 5.0066 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 6.2429 -2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 4.6605 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 5.3529 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 3.5920 -0.9769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 3.2914 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.0903 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 3.4364 -4.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 4.9498 -4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 6.3107 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 3.2704 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 3.7311 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0325 5.8060 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6636 6.5273 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1735 4.1093 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 5.1255 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6251 3.2928 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 5.5496 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 4.0893 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8721 2.9554 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 0.9362 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -0.5168 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 -3.0690 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -2.4283 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 -3.0281 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 -2.2462 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -1.8795 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.4633 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 1.9753 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.8513 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -2.2385 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -3.3627 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -3.0722 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 0.3209 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -0.8303 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 -3.7260 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7493 -5.7623 5.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7541 -6.5129 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
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86179 1 0 0 0 0
88180 1 0 0 0 0
88181 1 0 0 0 0
92182 1 0 0 0 0
92183 1 0 0 0 0
92184 1 0 0 0 0
93185 1 0 0 0 0
96186 1 6 0 0 0
98187 1 0 0 0 0
102188 1 0 0 0 0
105189 1 1 0 0 0
106190 1 0 0 0 0
106191 1 0 0 0 0
106192 1 0 0 0 0
107193 1 0 0 0 0
111194 1 0 0 0 0
111195 1 0 0 0 0
112196 1 0 0 0 0
M END
3D MOL for NP0021369 (Siomycin C)
RDKit 3D
196205 0 0 0 0 0 0 0 0999 V2000
5.1302 4.2227 -3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 4.2967 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 5.3673 -1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 5.3158 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 6.2533 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 4.2928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3475 4.4600 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9194 5.8420 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 4.2461 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 4.5796 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9465 3.5603 2.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0914 2.6412 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 1.4599 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 0.8434 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.3787 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -1.1182 0.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3063 -2.4680 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3704 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -0.9226 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -0.1626 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 1.0249 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 1.5361 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 2.8674 1.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8873 2.7192 3.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -0.7059 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -1.2165 -1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -0.6343 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -1.4484 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2596 -2.6104 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 -0.7574 1.8740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2412 -1.2743 3.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 -2.2377 3.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -1.8595 4.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -3.6216 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -4.1861 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -5.7637 2.3970 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -5.6194 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -4.4008 3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -6.5643 2.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 -7.2011 3.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2590 -6.1081 4.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -7.8953 4.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -8.0847 3.7873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5146 -8.5269 5.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -9.2230 3.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -7.4902 1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -7.6244 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -7.4523 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -7.9672 -0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6898 -9.4443 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 -9.9131 -1.7810 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -8.2550 -2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -7.5435 -1.5089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -7.9753 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -8.8030 -2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -8.6277 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -6.9640 -3.9558 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -5.7313 -4.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 -5.5870 -5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -4.4953 -3.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7680 -4.0747 -2.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2805 -4.9655 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -4.0620 -4.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -4.5238 -2.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -4.0471 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -4.8526 -2.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 -2.6855 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -2.3380 -3.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -0.6365 -3.6131 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -0.4488 -2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 -1.6891 -2.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 0.6896 -2.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0149 0.9557 -3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 1.9093 -2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 2.1863 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 3.3989 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 3.8108 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 4.8959 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 5.4129 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 4.8339 3.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 6.5470 2.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 7.1408 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 6.7229 4.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 8.3288 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 8.8284 5.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0162 8.8488 2.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 9.9572 2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0906 10.6445 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6128 10.3797 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4307 9.7556 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4629 11.4437 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2139 11.9457 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 5.5711 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 4.5836 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 1.4029 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 0.1929 -0.9524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1781 -0.4670 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -1.2903 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -1.7482 2.2026 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.8983 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.3276 0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 1.8271 -1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.8373 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 4.0335 -2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.8422 -3.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1900 2.5739 -4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 4.1273 -3.4587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 5.0066 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 6.2429 -2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 4.6605 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 5.3529 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 3.5920 -0.9769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 3.2914 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.0903 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 3.4364 -4.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 4.9498 -4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 6.3107 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 3.2704 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 3.7311 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0325 5.8060 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6636 6.5273 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5901 6.2449 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1735 4.1093 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 5.1255 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6251 3.2928 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 5.5496 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 4.0893 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8721 2.9554 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 0.9362 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -0.5168 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 -3.0690 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -2.4283 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 -3.0281 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 -2.2462 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -1.8795 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.4633 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 1.9753 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.8513 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -2.2385 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -3.3627 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -3.0722 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 0.3209 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -0.8303 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 -3.7260 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -5.8724 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -5.7623 5.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -5.2501 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -6.5129 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -7.8518 5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -7.5618 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 -7.8833 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -9.5409 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -8.6762 5.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -9.8157 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -8.1571 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -7.4491 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 -9.6608 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -9.9552 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 -9.6171 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 -9.1115 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 -7.5372 -3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9989 -9.0472 -2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -7.1871 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -3.6446 -4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 -3.0104 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 -4.2988 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 -5.6968 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 -5.5526 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -3.4260 -4.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -4.9255 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 -3.0175 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 1.1818 -4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.0600 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 1.5046 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 2.8520 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 6.9854 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 5.8867 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8977 7.2671 5.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9465 8.3899 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 11.4919 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6441 10.4766 5.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5187 12.4519 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 11.1088 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9448 12.6912 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 6.5043 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.4628 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 -1.5348 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 1.9112 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 2.1182 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 3.4980 -5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.1460 -5.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 1.8636 -4.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 4.4695 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 5.1461 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 6.1546 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 3.0303 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
15 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 2 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 1
40 43 1 0
43 44 1 0
43 45 1 0
39 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 2 0
55 56 1 0
54 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
60 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 2 3
82 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 2 3
87 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
78 93 2 0
93 94 1 0
75 95 2 0
95 96 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 1 0
100101 2 0
72102 1 1
102103 1 0
103104 2 0
103105 1 0
105106 1 0
105107 1 0
107108 1 0
108109 2 0
108110 1 0
110111 2 3
110112 1 0
112113 1 0
113114 2 0
113 2 1 0
23 11 1 0
100 30 1 0
22 14 1 0
38 34 1 0
53 49 1 0
71 67 1 0
96 72 1 0
101 97 1 0
94 76 1 0
1115 1 0
1116 1 0
3117 1 0
6118 1 1
7119 1 1
8120 1 0
8121 1 0
8122 1 0
9123 1 0
9124 1 0
9125 1 0
10126 1 0
11127 1 1
12128 1 0
13129 1 0
16130 1 6
17131 1 0
17132 1 0
17133 1 0
18134 1 0
19135 1 0
23136 1 6
24137 1 0
28138 1 1
29139 1 0
29140 1 0
29141 1 0
30142 1 1
31143 1 0
35144 1 0
39145 1 6
41146 1 0
41147 1 0
41148 1 0
42149 1 0
43150 1 6
44151 1 0
44152 1 0
44153 1 0
45154 1 0
46155 1 0
49156 1 1
50157 1 0
50158 1 0
55159 1 0
56160 1 0
56161 1 0
56162 1 0
57163 1 0
60164 1 6
61165 1 1
62166 1 0
62167 1 0
62168 1 0
63169 1 0
64170 1 0
68171 1 0
73172 1 0
73173 1 0
74174 1 0
74175 1 0
81176 1 0
83177 1 0
83178 1 0
86179 1 0
88180 1 0
88181 1 0
92182 1 0
92183 1 0
92184 1 0
93185 1 0
96186 1 6
98187 1 0
102188 1 0
105189 1 1
106190 1 0
106191 1 0
106192 1 0
107193 1 0
111194 1 0
111195 1 0
112196 1 0
M END
3D SDF for NP0021369 (Siomycin C)
Mrv1652307042107593D
196205 0 0 0 0 999 V2000
5.1302 4.2227 -3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 4.2967 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 5.3673 -1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 5.3158 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 6.2533 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 4.2928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3475 4.4600 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9194 5.8420 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 4.2461 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 4.5796 1.2802 N 0 0 2 0 0 0 0 0 0 0 0 0
6.9465 3.5603 2.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0914 2.6412 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 1.4599 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 0.8434 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.3787 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -1.1182 0.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3063 -2.4680 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7834 -1.3704 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -0.9226 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -0.1626 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 1.0249 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 1.5361 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 2.8674 1.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8873 2.7192 3.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -0.7059 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -1.2165 -1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -0.6343 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -1.4484 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2596 -2.6104 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 -0.7574 1.8740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2412 -1.2743 3.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 -2.2377 3.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -1.8595 4.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -3.6216 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -4.1861 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -5.7637 2.3970 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -5.6194 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -4.4008 3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -6.5643 2.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 -7.2011 3.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2590 -6.1081 4.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -7.8953 4.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -8.0847 3.7873 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5146 -8.5269 5.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -9.2230 3.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -7.4902 1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -7.6244 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -7.4523 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -7.9672 -0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6898 -9.4443 -0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9269 -9.9131 -1.7810 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -8.2550 -2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -7.5435 -1.5089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -7.9753 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -8.8030 -2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -8.6277 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -6.9640 -3.9558 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -5.7313 -4.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 -5.5870 -5.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -4.4953 -3.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7680 -4.0747 -2.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2805 -4.9655 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -4.0620 -4.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -4.5238 -2.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -4.0471 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -4.8526 -2.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 -2.6855 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -2.3380 -3.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -0.6365 -3.6131 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -0.4488 -2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 -1.6891 -2.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 0.6896 -2.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0149 0.9557 -3.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0516 1.9093 -2.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0694 2.1863 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 3.3989 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 3.8108 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 4.8959 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 5.4129 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 4.8339 3.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 6.5470 2.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 7.1408 3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 6.7229 4.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 8.3288 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 8.8284 5.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0162 8.8488 2.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 9.9572 2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0906 10.6445 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6128 10.3797 1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4307 9.7556 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4629 11.4437 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2139 11.9457 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 5.5711 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 4.5836 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 1.4029 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 0.1929 -0.9524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1781 -0.4670 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -1.2903 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -1.7482 2.2026 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.8983 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.3276 0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 1.8271 -1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.8373 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 4.0335 -2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.8422 -3.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1900 2.5739 -4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 4.1273 -3.4587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 5.0066 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 6.2429 -2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 4.6605 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 5.3529 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 3.5920 -0.9769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 3.2914 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.0903 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 3.4364 -4.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 4.9498 -4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 6.3107 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 3.2704 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 3.7311 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0325 5.8060 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6636 6.5273 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5901 6.2449 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1735 4.1093 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 5.1255 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6251 3.2928 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 5.5496 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 4.0893 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8721 2.9554 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 0.9362 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -0.5168 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 -3.0690 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -2.4283 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 -3.0281 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 -2.2462 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -1.8795 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.4633 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 1.9753 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.8513 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -2.2385 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -3.3627 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -3.0722 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 0.3209 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -0.8303 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 -3.7260 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -5.8724 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -5.7623 5.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -5.2501 4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -6.5129 5.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -7.8518 5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -7.5618 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 -7.8833 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -9.5409 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -8.6762 5.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -9.8157 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -8.1571 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -7.4491 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 -9.6608 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 -9.9552 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 -9.6171 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 -9.1115 -4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 -7.5372 -3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9989 -9.0472 -2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -7.1871 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -3.6446 -4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 -3.0104 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 -4.2988 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 -5.6968 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 -5.5526 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -3.4260 -4.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -4.9255 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 -3.0175 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 1.1818 -4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.0600 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 1.5046 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 2.8520 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 6.9854 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 5.8867 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8977 7.2671 5.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9465 8.3899 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 11.4919 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6441 10.4766 5.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5187 12.4519 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7584 11.1088 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9448 12.6912 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 6.5043 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.4628 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 -1.5348 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 1.9112 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 2.1182 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 3.4980 -5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.1460 -5.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 1.8636 -4.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 4.4695 -4.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 5.1461 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 6.1546 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 3.0303 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
15 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
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
40 42 1 1 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 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
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 3 0 0 0
82 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 3 0 0 0
87 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
78 93 2 0 0 0 0
93 94 1 0 0 0 0
75 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
72102 1 1 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 2 3 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113 2 1 0 0 0 0
23 11 1 0 0 0 0
100 30 1 0 0 0 0
22 14 1 0 0 0 0
38 34 1 0 0 0 0
53 49 1 0 0 0 0
71 67 1 0 0 0 0
96 72 1 0 0 0 0
101 97 1 0 0 0 0
94 76 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
3117 1 0 0 0 0
6118 1 1 0 0 0
7119 1 1 0 0 0
8120 1 0 0 0 0
8121 1 0 0 0 0
8122 1 0 0 0 0
9123 1 0 0 0 0
9124 1 0 0 0 0
9125 1 0 0 0 0
10126 1 0 0 0 0
11127 1 1 0 0 0
12128 1 0 0 0 0
13129 1 0 0 0 0
16130 1 6 0 0 0
17131 1 0 0 0 0
17132 1 0 0 0 0
17133 1 0 0 0 0
18134 1 0 0 0 0
19135 1 0 0 0 0
23136 1 6 0 0 0
24137 1 0 0 0 0
28138 1 1 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
29141 1 0 0 0 0
30142 1 1 0 0 0
31143 1 0 0 0 0
35144 1 0 0 0 0
39145 1 6 0 0 0
41146 1 0 0 0 0
41147 1 0 0 0 0
41148 1 0 0 0 0
42149 1 0 0 0 0
43150 1 6 0 0 0
44151 1 0 0 0 0
44152 1 0 0 0 0
44153 1 0 0 0 0
45154 1 0 0 0 0
46155 1 0 0 0 0
49156 1 1 0 0 0
50157 1 0 0 0 0
50158 1 0 0 0 0
55159 1 0 0 0 0
56160 1 0 0 0 0
56161 1 0 0 0 0
56162 1 0 0 0 0
57163 1 0 0 0 0
60164 1 6 0 0 0
61165 1 1 0 0 0
62166 1 0 0 0 0
62167 1 0 0 0 0
62168 1 0 0 0 0
63169 1 0 0 0 0
64170 1 0 0 0 0
68171 1 0 0 0 0
73172 1 0 0 0 0
73173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
81176 1 0 0 0 0
83177 1 0 0 0 0
83178 1 0 0 0 0
86179 1 0 0 0 0
88180 1 0 0 0 0
88181 1 0 0 0 0
92182 1 0 0 0 0
92183 1 0 0 0 0
92184 1 0 0 0 0
93185 1 0 0 0 0
96186 1 6 0 0 0
98187 1 0 0 0 0
102188 1 0 0 0 0
105189 1 1 0 0 0
106190 1 0 0 0 0
106191 1 0 0 0 0
106192 1 0 0 0 0
107193 1 0 0 0 0
111194 1 0 0 0 0
111195 1 0 0 0 0
112196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021369
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C2C([H])=C([H])[C@@]3([H])N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]45C6=NC(=C([H])S6)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C6=N[C@]([H])(C(=O)N([H])[C@]([H])(C7=NC(=C([H])S7)C(=O)N([H])[C@]([H])(C7=NC(=C([H])S7)[C@@]4([H])N=C(C4=NC(=C([H])S4)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C5([H])[H])[C@]([H])(OC(=O)C(N=C2[C@@]3([H])O[H])=C1[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])S6)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H82N18O19S5/c1-15-38-64-83-45(23-110-64)61(102)89-53(71(13,107)35(12)93)67-85-44(24-113-67)59(100)88-49-34(11)109-69(106)41-20-37(32(9)91)36-16-17-39(51(94)50(36)79-41)78-47(26(2)3)62(103)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72(70-86-46(25-114-70)60(101)87-48(33(10)92)63(104)81-38)19-18-40(80-52(72)42-21-112-66(49)82-42)65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(105)108-14/h15-17,20-22,24-26,30,32-35,39,45,47-49,51-53,78,91-94,107H,4-6,8,18-19,23H2,1-3,7,9-14H3,(H,73,96)(H,74,95)(H,75,99)(H,76,103)(H,77,97)(H,81,104)(H,87,101)(H,88,100)(H,89,102)(H,90,98)/b38-15-/t30-,32+,33+,34-,35+,39-,45+,47-,48-,49+,51+,52-,53-,71-,72-/m1/s1
> <INCHI_KEY>
GJTQKLKJLXFSOM-FDYYQTTASA-N
> <FORMULA>
C72H82N18O19S5
> <MOLECULAR_WEIGHT>
1663.86
> <EXACT_MASS>
1662.460718362
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
166.80547193605028
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-[2-({2-[(1R,8R,11Z,15R,18S,25S,26R,35R,37R,46R,53S,59S)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,60-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoate
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
-1.1140372103333347
> <ALOGPS_LOGS>
-5.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.95636491075849
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.481146116092567
> <JCHEM_PKA_STRONGEST_BASIC>
7.123160738374858
> <JCHEM_POLAR_SURFACE_AREA>
545.9499999999998
> <JCHEM_REFRACTIVITY>
413.35430000000036
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[2-({2-[(1R,8R,11Z,15R,18S,25S,26R,35R,37R,46R,53S,59S)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,60-bis[(1S)-1-hydroxyethyl]-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021369 (Siomycin C)
RDKit 3D
196205 0 0 0 0 0 0 0 0999 V2000
5.1302 4.2227 -3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 4.2967 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0932 5.3158 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 6.2533 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 4.2928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3475 4.4600 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9194 5.8420 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 4.2461 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 4.5796 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9465 3.5603 2.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0914 2.6412 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1952 1.4599 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 0.8434 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -0.3787 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -1.1182 0.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.7834 -1.3704 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8728 -0.1626 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 1.0249 0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 1.5361 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 2.8674 1.8720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8873 2.7192 3.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -0.7059 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0621 -0.7574 1.8740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2412 -1.2743 3.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9587 -1.8595 4.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -3.6216 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -4.1861 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -5.7637 2.3970 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -5.6194 2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -4.4008 3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0116 -7.2011 3.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0906 10.6445 4.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4307 9.7556 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4629 11.4437 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2139 11.9457 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6323 4.5836 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9090 -1.2903 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3833 -0.8983 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1900 2.5739 -4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 4.1273 -3.4587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 5.0066 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 6.2429 -2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7911 5.3529 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0489 3.2914 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0648 5.5496 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 4.0893 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8721 2.9554 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1193 0.9362 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -0.5168 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4818 -3.0690 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -2.4283 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 -3.0281 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 -2.2462 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -1.8795 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 3.4633 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5859 -3.7260 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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28138 1 1
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29140 1 0
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30142 1 1
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98187 1 0
102188 1 0
105189 1 1
106190 1 0
106191 1 0
106192 1 0
107193 1 0
111194 1 0
111195 1 0
112196 1 0
M END
PDB for NP0021369 (Siomycin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.130 4.223 -3.900 0.00 0.00 C+0 HETATM 2 C UNK 0 4.911 4.297 -2.603 0.00 0.00 C+0 HETATM 3 N UNK 0 5.520 5.367 -1.884 0.00 0.00 N+0 HETATM 4 C UNK 0 6.093 5.316 -0.606 0.00 0.00 C+0 HETATM 5 O UNK 0 5.743 6.253 0.197 0.00 0.00 O+0 HETATM 6 C UNK 0 7.052 4.293 -0.115 0.00 0.00 C+0 HETATM 7 C UNK 0 8.348 4.460 -0.918 0.00 0.00 C+0 HETATM 8 C UNK 0 8.919 5.842 -0.710 0.00 0.00 C+0 HETATM 9 C UNK 0 8.139 4.246 -2.394 0.00 0.00 C+0 HETATM 10 N UNK 0 7.336 4.580 1.280 0.00 0.00 N+0 HETATM 11 C UNK 0 6.947 3.560 2.202 0.00 0.00 C+0 HETATM 12 C UNK 0 8.091 2.641 2.428 0.00 0.00 C+0 HETATM 13 C UNK 0 8.195 1.460 1.863 0.00 0.00 C+0 HETATM 14 C UNK 0 7.046 0.843 1.208 0.00 0.00 C+0 HETATM 15 C UNK 0 7.140 -0.379 0.576 0.00 0.00 C+0 HETATM 16 C UNK 0 8.416 -1.118 0.591 0.00 0.00 C+0 HETATM 17 C UNK 0 8.306 -2.468 -0.079 0.00 0.00 C+0 HETATM 18 O UNK 0 8.783 -1.370 1.927 0.00 0.00 O+0 HETATM 19 C UNK 0 6.037 -0.923 -0.071 0.00 0.00 C+0 HETATM 20 C UNK 0 4.873 -0.163 -0.029 0.00 0.00 C+0 HETATM 21 N UNK 0 4.803 1.025 0.595 0.00 0.00 N+0 HETATM 22 C UNK 0 5.861 1.536 1.208 0.00 0.00 C+0 HETATM 23 C UNK 0 5.683 2.867 1.872 0.00 0.00 C+0 HETATM 24 O UNK 0 4.887 2.719 3.020 0.00 0.00 O+0 HETATM 25 C UNK 0 3.689 -0.706 -0.734 0.00 0.00 C+0 HETATM 26 O UNK 0 3.932 -1.216 -1.886 0.00 0.00 O+0 HETATM 27 O UNK 0 2.446 -0.634 -0.141 0.00 0.00 O+0 HETATM 28 C UNK 0 1.976 -1.448 0.919 0.00 0.00 C+0 HETATM 29 C UNK 0 1.260 -2.610 0.217 0.00 0.00 C+0 HETATM 30 C UNK 0 1.062 -0.757 1.874 0.00 0.00 C+0 HETATM 31 N UNK 0 1.241 -1.274 3.247 0.00 0.00 N+0 HETATM 32 C UNK 0 2.160 -2.238 3.673 0.00 0.00 C+0 HETATM 33 O UNK 0 2.959 -1.859 4.623 0.00 0.00 O+0 HETATM 34 C UNK 0 2.343 -3.622 3.189 0.00 0.00 C+0 HETATM 35 C UNK 0 3.578 -4.186 2.889 0.00 0.00 C+0 HETATM 36 S UNK 0 3.142 -5.764 2.397 0.00 0.00 S+0 HETATM 37 C UNK 0 1.449 -5.619 2.596 0.00 0.00 C+0 HETATM 38 N UNK 0 1.311 -4.401 3.019 0.00 0.00 N+0 HETATM 39 C UNK 0 0.263 -6.564 2.396 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.012 -7.201 3.722 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.259 -6.108 4.786 0.00 0.00 C+0 HETATM 42 O UNK 0 1.109 -7.895 4.176 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.216 -8.085 3.787 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.515 -8.527 5.200 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.948 -9.223 3.038 0.00 0.00 O+0 HETATM 46 N UNK 0 0.562 -7.490 1.323 0.00 0.00 N+0 HETATM 47 C UNK 0 -0.018 -7.624 0.067 0.00 0.00 C+0 HETATM 48 O UNK 0 0.684 -7.452 -0.963 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.452 -7.967 -0.244 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.690 -9.444 -0.009 0.00 0.00 C+0 HETATM 51 S UNK 0 -1.927 -9.913 -1.781 0.00 0.00 S+0 HETATM 52 C UNK 0 -2.655 -8.255 -2.162 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.860 -7.543 -1.509 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.816 -7.975 -2.976 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.893 -8.803 -2.783 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.147 -8.628 -3.552 0.00 0.00 C+0 HETATM 57 N UNK 0 -3.975 -6.964 -3.956 0.00 0.00 N+0 HETATM 58 C UNK 0 -3.350 -5.731 -4.145 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.589 -5.587 -5.188 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.400 -4.495 -3.331 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.768 -4.075 -2.900 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.281 -4.965 -1.821 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.624 -4.062 -4.015 0.00 0.00 O+0 HETATM 64 N UNK 0 -2.448 -4.524 -2.242 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.128 -4.047 -2.399 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.131 -4.853 -2.162 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.731 -2.686 -2.820 0.00 0.00 C+0 HETATM 68 C UNK 0 0.367 -2.338 -3.629 0.00 0.00 C+0 HETATM 69 S UNK 0 0.256 -0.637 -3.613 0.00 0.00 S+0 HETATM 70 C UNK 0 -1.117 -0.449 -2.625 0.00 0.00 C+0 HETATM 71 N UNK 0 -1.417 -1.689 -2.361 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.957 0.690 -2.075 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.015 0.956 -3.176 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.052 1.909 -2.725 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.069 2.186 -1.287 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.750 3.399 -0.800 0.00 0.00 C+0 HETATM 77 N UNK 0 -4.830 3.811 0.445 0.00 0.00 N+0 HETATM 78 C UNK 0 -5.480 4.896 0.729 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.524 5.413 2.141 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.881 4.834 3.031 0.00 0.00 O+0 HETATM 81 N UNK 0 -6.288 6.547 2.430 0.00 0.00 N+0 HETATM 82 C UNK 0 -6.386 7.141 3.684 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.762 6.723 4.797 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.249 8.329 3.936 0.00 0.00 C+0 HETATM 85 O UNK 0 -7.269 8.828 5.097 0.00 0.00 O+0 HETATM 86 N UNK 0 -8.016 8.849 2.886 0.00 0.00 N+0 HETATM 87 C UNK 0 -8.884 9.957 2.994 0.00 0.00 C+0 HETATM 88 C UNK 0 -9.091 10.645 4.076 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.613 10.380 1.775 0.00 0.00 C+0 HETATM 90 O UNK 0 -9.431 9.756 0.726 0.00 0.00 O+0 HETATM 91 O UNK 0 -10.463 11.444 1.852 0.00 0.00 O+0 HETATM 92 C UNK 0 -11.214 11.946 0.768 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.067 5.571 -0.313 0.00 0.00 C+0 HETATM 94 S UNK 0 -5.632 4.584 -1.646 0.00 0.00 S+0 HETATM 95 N UNK 0 -3.501 1.403 -0.434 0.00 0.00 N+0 HETATM 96 C UNK 0 -2.819 0.193 -0.952 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.178 -0.467 0.201 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.909 -1.290 1.092 0.00 0.00 C+0 HETATM 99 S UNK 0 -1.720 -1.748 2.203 0.00 0.00 S+0 HETATM 100 C UNK 0 -0.383 -0.898 1.508 0.00 0.00 C+0 HETATM 101 N UNK 0 -0.931 -0.328 0.483 0.00 0.00 N+0 HETATM 102 N UNK 0 -1.166 1.827 -1.743 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.559 2.837 -2.459 0.00 0.00 C+0 HETATM 104 O UNK 0 -1.054 4.034 -2.273 0.00 0.00 O+0 HETATM 105 C UNK 0 0.567 2.842 -3.410 0.00 0.00 C+0 HETATM 106 C UNK 0 0.190 2.574 -4.853 0.00 0.00 C+0 HETATM 107 N UNK 0 1.268 4.127 -3.459 0.00 0.00 N+0 HETATM 108 C UNK 0 1.478 5.007 -2.378 0.00 0.00 C+0 HETATM 109 O UNK 0 1.096 6.243 -2.488 0.00 0.00 O+0 HETATM 110 C UNK 0 2.104 4.660 -1.103 0.00 0.00 C+0 HETATM 111 C UNK 0 1.791 5.353 -0.010 0.00 0.00 C+0 HETATM 112 N UNK 0 3.068 3.592 -0.977 0.00 0.00 N+0 HETATM 113 C UNK 0 4.049 3.291 -1.939 0.00 0.00 C+0 HETATM 114 O UNK 0 4.243 2.090 -2.293 0.00 0.00 O+0 HETATM 115 H UNK 0 4.695 3.436 -4.493 0.00 0.00 H+0 HETATM 116 H UNK 0 5.738 4.950 -4.394 0.00 0.00 H+0 HETATM 117 H UNK 0 5.532 6.311 -2.389 0.00 0.00 H+0 HETATM 118 H UNK 0 6.720 3.270 -0.309 0.00 0.00 H+0 HETATM 119 H UNK 0 9.114 3.731 -0.593 0.00 0.00 H+0 HETATM 120 H UNK 0 10.033 5.806 -0.654 0.00 0.00 H+0 HETATM 121 H UNK 0 8.664 6.527 -1.538 0.00 0.00 H+0 HETATM 122 H UNK 0 8.590 6.245 0.294 0.00 0.00 H+0 HETATM 123 H UNK 0 9.174 4.109 -2.825 0.00 0.00 H+0 HETATM 124 H UNK 0 7.729 5.125 -2.919 0.00 0.00 H+0 HETATM 125 H UNK 0 7.625 3.293 -2.637 0.00 0.00 H+0 HETATM 126 H UNK 0 7.065 5.550 1.539 0.00 0.00 H+0 HETATM 127 H UNK 0 6.788 4.089 3.192 0.00 0.00 H+0 HETATM 128 H UNK 0 8.872 2.955 3.080 0.00 0.00 H+0 HETATM 129 H UNK 0 9.119 0.936 1.872 0.00 0.00 H+0 HETATM 130 H UNK 0 9.231 -0.517 0.151 0.00 0.00 H+0 HETATM 131 H UNK 0 7.482 -3.069 0.399 0.00 0.00 H+0 HETATM 132 H UNK 0 8.108 -2.428 -1.152 0.00 0.00 H+0 HETATM 133 H UNK 0 9.233 -3.028 0.198 0.00 0.00 H+0 HETATM 134 H UNK 0 8.430 -2.246 2.241 0.00 0.00 H+0 HETATM 135 H UNK 0 6.098 -1.880 -0.575 0.00 0.00 H+0 HETATM 136 H UNK 0 5.027 3.463 1.168 0.00 0.00 H+0 HETATM 137 H UNK 0 4.237 1.975 2.865 0.00 0.00 H+0 HETATM 138 H UNK 0 2.815 -1.851 1.512 0.00 0.00 H+0 HETATM 139 H UNK 0 0.874 -2.239 -0.775 0.00 0.00 H+0 HETATM 140 H UNK 0 2.034 -3.363 -0.018 0.00 0.00 H+0 HETATM 141 H UNK 0 0.478 -3.072 0.815 0.00 0.00 H+0 HETATM 142 H UNK 0 1.283 0.321 1.868 0.00 0.00 H+0 HETATM 143 H UNK 0 0.582 -0.830 3.947 0.00 0.00 H+0 HETATM 144 H UNK 0 4.586 -3.726 2.955 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.575 -5.872 2.184 0.00 0.00 H+0 HETATM 146 H UNK 0 0.749 -5.762 5.085 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.779 -5.250 4.322 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.754 -6.513 5.668 0.00 0.00 H+0 HETATM 149 H UNK 0 1.201 -7.852 5.161 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.134 -7.562 3.434 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.287 -7.883 5.681 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.009 -9.541 5.116 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.630 -8.676 5.824 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.713 -9.816 2.907 0.00 0.00 H+0 HETATM 155 H UNK 0 1.370 -8.157 1.576 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.129 -7.449 0.509 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.626 -9.661 0.531 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.814 -9.955 0.415 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.868 -9.617 -2.076 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.042 -9.111 -4.547 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.400 -7.537 -3.651 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.999 -9.047 -2.971 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.719 -7.187 -4.724 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.068 -3.645 -4.028 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.699 -3.010 -2.589 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.577 -4.299 -0.968 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.560 -5.697 -1.427 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.157 -5.553 -2.182 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.252 -3.426 -4.689 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.745 -4.926 -1.328 0.00 0.00 H+0 HETATM 171 H UNK 0 1.065 -3.018 -4.111 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.612 1.182 -4.139 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.507 -0.060 -3.277 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.062 1.505 -3.000 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.982 2.852 -3.338 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.820 6.985 1.644 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.107 5.887 4.877 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.898 7.267 5.754 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.947 8.390 1.940 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.795 11.492 4.035 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.644 10.477 5.020 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.519 12.452 0.073 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.758 11.109 0.264 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.945 12.691 1.206 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.665 6.504 -0.296 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.617 -0.463 -1.405 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.986 -1.535 1.025 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.026 1.911 -0.652 0.00 0.00 H+0 HETATM 189 H UNK 0 1.375 2.118 -3.172 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.099 3.498 -5.397 0.00 0.00 H+0 HETATM 191 H UNK 0 1.054 2.146 -5.417 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.624 1.864 -4.934 0.00 0.00 H+0 HETATM 193 H UNK 0 1.665 4.470 -4.391 0.00 0.00 H+0 HETATM 194 H UNK 0 2.216 5.146 0.957 0.00 0.00 H+0 HETATM 195 H UNK 0 1.080 6.155 -0.114 0.00 0.00 H+0 HETATM 196 H UNK 0 3.025 3.030 -0.124 0.00 0.00 H+0 CONECT 1 2 115 116 CONECT 2 1 3 113 CONECT 3 2 4 117 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 118 CONECT 7 6 8 9 119 CONECT 8 7 120 121 122 CONECT 9 7 123 124 125 CONECT 10 6 11 126 CONECT 11 10 12 23 127 CONECT 12 11 13 128 CONECT 13 12 14 129 CONECT 14 13 15 22 CONECT 15 14 16 19 CONECT 16 15 17 18 130 CONECT 17 16 131 132 133 CONECT 18 16 134 CONECT 19 15 20 135 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 14 CONECT 23 22 24 11 136 CONECT 24 23 137 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 138 CONECT 29 28 139 140 141 CONECT 30 28 31 100 142 CONECT 31 30 32 143 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 CONECT 35 34 36 144 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 34 CONECT 39 37 40 46 145 CONECT 40 39 41 42 43 CONECT 41 40 146 147 148 CONECT 42 40 149 CONECT 43 40 44 45 150 CONECT 44 43 151 152 153 CONECT 45 43 154 CONECT 46 39 47 155 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 156 CONECT 50 49 51 157 158 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 49 CONECT 54 52 55 57 CONECT 55 54 56 159 CONECT 56 55 160 161 162 CONECT 57 54 58 163 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 164 CONECT 61 60 62 63 165 CONECT 62 61 166 167 168 CONECT 63 61 169 CONECT 64 60 65 170 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 CONECT 68 67 69 171 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 67 CONECT 72 70 73 102 96 CONECT 73 72 74 172 173 CONECT 74 73 75 174 175 CONECT 75 74 76 95 CONECT 76 75 77 94 CONECT 77 76 78 CONECT 78 77 79 93 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 176 CONECT 82 81 83 84 CONECT 83 82 177 178 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 84 87 179 CONECT 87 86 88 89 CONECT 88 87 180 181 CONECT 89 87 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 182 183 184 CONECT 93 78 94 185 CONECT 94 93 76 CONECT 95 75 96 CONECT 96 95 97 72 186 CONECT 97 96 98 101 CONECT 98 97 99 187 CONECT 99 98 100 CONECT 100 99 101 30 CONECT 101 100 97 CONECT 102 72 103 188 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 107 189 CONECT 106 105 190 191 192 CONECT 107 105 108 193 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 112 CONECT 111 110 194 195 CONECT 112 110 113 196 CONECT 113 112 114 2 CONECT 114 113 CONECT 115 1 CONECT 116 1 CONECT 117 3 CONECT 118 6 CONECT 119 7 CONECT 120 8 CONECT 121 8 CONECT 122 8 CONECT 123 9 CONECT 124 9 CONECT 125 9 CONECT 126 10 CONECT 127 11 CONECT 128 12 CONECT 129 13 CONECT 130 16 CONECT 131 17 CONECT 132 17 CONECT 133 17 CONECT 134 18 CONECT 135 19 CONECT 136 23 CONECT 137 24 CONECT 138 28 CONECT 139 29 CONECT 140 29 CONECT 141 29 CONECT 142 30 CONECT 143 31 CONECT 144 35 CONECT 145 39 CONECT 146 41 CONECT 147 41 CONECT 148 41 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 44 CONECT 153 44 CONECT 154 45 CONECT 155 46 CONECT 156 49 CONECT 157 50 CONECT 158 50 CONECT 159 55 CONECT 160 56 CONECT 161 56 CONECT 162 56 CONECT 163 57 CONECT 164 60 CONECT 165 61 CONECT 166 62 CONECT 167 62 CONECT 168 62 CONECT 169 63 CONECT 170 64 CONECT 171 68 CONECT 172 73 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 81 CONECT 177 83 CONECT 178 83 CONECT 179 86 CONECT 180 88 CONECT 181 88 CONECT 182 92 CONECT 183 92 CONECT 184 92 CONECT 185 93 CONECT 186 96 CONECT 187 98 CONECT 188 102 CONECT 189 105 CONECT 190 106 CONECT 191 106 CONECT 192 106 CONECT 193 107 CONECT 194 111 CONECT 195 111 CONECT 196 112 MASTER 0 0 0 0 0 0 0 0 196 0 410 0 END SMILES for NP0021369 (Siomycin C)[H]O[C@]([H])(C1=C2C([H])=C([H])[C@@]3([H])N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]45C6=NC(=C([H])S6)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C6=N[C@]([H])(C(=O)N([H])[C@]([H])(C7=NC(=C([H])S7)C(=O)N([H])[C@]([H])(C7=NC(=C([H])S7)[C@@]4([H])N=C(C4=NC(=C([H])S4)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C5([H])[H])[C@]([H])(OC(=O)C(N=C2[C@@]3([H])O[H])=C1[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])S6)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021369 (Siomycin C)InChI=1S/C72H82N18O19S5/c1-15-38-64-83-45(23-110-64)61(102)89-53(71(13,107)35(12)93)67-85-44(24-113-67)59(100)88-49-34(11)109-69(106)41-20-37(32(9)91)36-16-17-39(51(94)50(36)79-41)78-47(26(2)3)62(103)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72(70-86-46(25-114-70)60(101)87-48(33(10)92)63(104)81-38)19-18-40(80-52(72)42-21-112-66(49)82-42)65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(105)108-14/h15-17,20-22,24-26,30,32-35,39,45,47-49,51-53,78,91-94,107H,4-6,8,18-19,23H2,1-3,7,9-14H3,(H,73,96)(H,74,95)(H,75,99)(H,76,103)(H,77,97)(H,81,104)(H,87,101)(H,88,100)(H,89,102)(H,90,98)/b38-15-/t30-,32+,33+,34-,35+,39-,45+,47-,48-,49+,51+,52-,53-,71-,72-/m1/s1 3D Structure for NP0021369 (Siomycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H82N18O19S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1663.8600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1662.46072 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 2-[2-({2-[(1R,8R,11Z,15R,18S,25S,26R,35R,37R,46R,53S,59S)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,60-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 2-[2-({2-[(1R,8R,11Z,15R,18S,25S,26R,35R,37R,46R,53S,59S)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,60-bis[(1S)-1-hydroxyethyl]-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)C(=C)NC(=O)C(=C)NC(=O)C1=CSC(=N1)C1=N[C@@H]2C3=CSC(=N3)C3NC(=O)C4=CSC(=N4)[C@@H](NC(=O)[C@@H]4CSC(=N4)\C(NC(=O)C(NC(=O)C4=CSC(=N4)C2(CC1)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(N[C@@H]1C=CC2=C(C=C(N=C2[C@H]1O)C(=O)O[C@@H]3C)[C@H](C)O)C(C)C)[C@H](C)O)=C\C)C(C)(O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H82N18O19S5/c1-15-38-64-83-45(23-110-64)61(102)89-53(71(13,107)35(12)93)67-85-44(24-113-67)59(100)88-49-34(11)109-69(106)41-20-37(32(9)91)36-16-17-39(51(94)50(36)79-41)78-47(26(2)3)62(103)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72(70-86-46(25-114-70)60(101)87-48(33(10)92)63(104)81-38)19-18-40(80-52(72)42-21-112-66(49)82-42)65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(105)108-14/h15-17,20-22,24-26,30,32-35,39,45,47-49,51-53,78,91-94,107H,4-6,8,18-19,23H2,1-3,7,9-14H3,(H,73,96)(H,74,95)(H,75,99)(H,76,103)(H,77,97)(H,81,104)(H,87,101)(H,88,100)(H,89,102)(H,90,98)/b38-15-/t30-,32+,33+,34-,35+,39-,45+,47?,48?,49?,51+,52-,53-,71?,72?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJTQKLKJLXFSOM-FDYYQTTASA-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 | NPA012710 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445226 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
