Showing NP-Card for Siomycin D1 (NP0022103)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Siomycin D1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Siomycin D1 is found in Streptomyces and Streptomyces sioyaensis. Based on a literature review very few articles have been published on 2-[({2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-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-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022103 (Siomycin D1)
Mrv1652307042108033D
191200 0 0 0 0 999 V2000
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111191 1 0 0 0 0
M END
3D MOL for NP0022103 (Siomycin D1)
RDKit 3D
191200 0 0 0 0 0 0 0 0999 V2000
-8.1790 10.8248 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5083 11.3315 4.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 10.8140 4.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6517 9.7404 4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 9.3649 3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 9.1692 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 9.5963 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 8.0451 3.7276 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 7.4248 2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 7.6622 1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 6.1625 2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 5.3508 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 4.0820 2.3177 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 4.8018 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 4.1460 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 2.9934 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 2.0501 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0051 1.1901 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 1.5595 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 0.1582 0.7616 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.7601 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 0.0234 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -2.0943 1.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8562 -1.8176 2.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -1.8803 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -0.7096 2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.0512 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -3.0113 3.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 -4.6643 3.3193 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 -5.3067 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -4.2311 2.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -6.6706 2.2204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9928 -7.1693 3.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1954 -8.3664 2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -6.0974 3.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 -7.3537 4.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3930 -8.6267 4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -6.2555 5.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -7.5565 1.8923 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 -7.3201 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -7.5026 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -6.8978 -0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9201 -7.6692 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -6.5557 -2.6837 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -5.3342 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -5.4888 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0372 -4.4349 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9783 -4.9583 -3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 -4.1345 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 -3.0446 -2.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 -2.0542 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 -1.5067 -0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 -1.5382 -3.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7151 -1.5451 -4.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7148 -2.9308 -5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -0.6644 -5.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -2.0152 -2.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -1.7975 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 -2.8349 -4.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -0.4877 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -0.2006 -5.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 1.4153 -5.2436 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 1.6588 -3.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 0.4795 -3.2593 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 2.6844 -2.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6675 3.6578 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 4.6814 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 3.4942 -2.4465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 3.5873 -2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 3.9001 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 3.3734 -4.3860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5678 4.3067 -4.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 2.0106 -4.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 1.2748 -5.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.8594 -6.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.7485 -5.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -0.5957 -5.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 1.3671 -5.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 2.3149 -4.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 2.6930 -5.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 3.0816 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1988 4.3895 -3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2796 2.6045 -2.3940 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4162 1.3060 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 0.7198 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7059 0.5946 -1.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5225 1.3566 -0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8553 0.6915 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8399 2.7381 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4739 -0.7827 -1.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0859 -1.1065 0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2190 -1.6699 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 -1.7424 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5584 -1.9964 2.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -1.9773 3.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 -1.8271 4.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9566 -1.8182 6.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -2.1177 4.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -2.2746 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -2.2839 1.9796 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -2.1474 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 -2.1914 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8977 -2.0168 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -2.3903 3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -2.7221 4.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -2.1759 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -2.8089 1.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9888 -4.2959 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 5.9377 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8179 12.4963 5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 13.0409 6.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9453 13.0843 5.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8470 10.4490 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3375 11.5832 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6108 11.2424 5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 10.3714 6.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 9.1116 5.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 7.6577 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 5.3658 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 1.4104 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 2.4763 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.6070 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -1.4987 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 -2.1437 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -6.4755 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -7.9825 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 -9.0891 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -8.8300 3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -5.4233 4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 -7.4013 5.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -9.5011 4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -8.9379 5.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 -8.5239 4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -6.5110 5.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 -8.5081 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -7.0886 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -7.6514 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 -8.6718 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8740 -6.0098 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4511 -4.6434 -4.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9306 -4.2227 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8391 -3.0682 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 -2.7620 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -0.3886 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -1.1844 -4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 -3.3225 -5.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -3.6391 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 -2.8147 -6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 -0.7675 -6.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 -2.6360 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -0.8657 -6.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 2.9817 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 4.0575 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 5.1425 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 5.5091 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 4.3486 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 3.7264 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 4.9190 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 5.0198 -5.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 3.7672 -4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 1.4045 -3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 -1.0523 -6.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -1.1078 -6.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 0.8942 -6.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 4.8450 -4.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0946 4.9901 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 3.2948 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2547 0.6282 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9778 1.5648 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0003 0.4984 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 1.3637 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9969 -0.2499 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0380 3.4634 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2095 2.5882 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 3.1133 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 -1.4207 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -0.2507 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1500 -1.9895 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7351 -1.6235 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1189 -2.6378 4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 -0.8707 4.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -0.9469 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -2.1121 5.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -3.1865 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -2.6429 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -2.5629 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -4.6637 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -4.7953 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -4.6203 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 14.0631 6.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6844 12.4921 7.2108 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 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 1
33 36 1 0
36 37 1 0
36 38 1 0
32 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 2 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
65 68 1 1
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 2 3
76 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 2 3
81 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
87 89 1 0
86 90 1 0
90 91 1 0
91 92 1 0
92 93 2 0
93 94 1 0
94 95 2 0
95 96 1 0
96 97 1 0
95 98 1 0
98 99 2 0
99100 1 0
100101 2 0
101102 1 0
102103 1 0
99104 1 0
104105 2 0
104106 1 0
106107 1 0
107108 1 0
14109 2 0
2110 1 0
110111 1 0
110112 2 0
109 11 1 0
67 15 1 0
102 91 1 0
65 17 1 0
101 94 1 0
22 18 1 0
107 23 1 0
31 27 1 0
46 42 1 0
64 60 1 0
1113 1 0
1114 1 0
3115 1 0
7116 1 0
7117 1 0
8118 1 0
12119 1 0
17120 1 6
19121 1 0
23122 1 6
24123 1 0
28124 1 0
32125 1 6
34126 1 0
34127 1 0
34128 1 0
35129 1 0
36130 1 1
37131 1 0
37132 1 0
37133 1 0
38134 1 0
39135 1 0
42136 1 6
43137 1 0
43138 1 0
48139 1 0
49140 1 0
49141 1 0
49142 1 0
50143 1 0
53144 1 1
54145 1 1
55146 1 0
55147 1 0
55148 1 0
56149 1 0
57150 1 0
61151 1 0
66152 1 0
66153 1 0
67154 1 0
67155 1 0
68156 1 0
71157 1 6
72158 1 0
72159 1 0
72160 1 0
73161 1 0
77162 1 0
77163 1 0
78164 1 0
82165 1 0
82166 1 0
83167 1 0
86168 1 6
87169 1 1
88170 1 0
88171 1 0
88172 1 0
89173 1 0
89174 1 0
89175 1 0
90176 1 0
91177 1 1
92178 1 0
93179 1 0
96180 1 0
96181 1 0
97182 1 0
98183 1 0
102184 1 6
103185 1 0
107186 1 6
108187 1 0
108188 1 0
108189 1 0
111190 1 0
111191 1 0
M END
3D SDF for NP0022103 (Siomycin D1)
Mrv1652307042108033D
191200 0 0 0 0 999 V2000
-8.1790 10.8248 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5083 11.3315 4.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 10.8140 4.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6517 9.7404 4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 9.3649 3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 9.1692 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 9.5963 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 8.0451 3.7276 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 7.4248 2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 7.6622 1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 6.1625 2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 5.3508 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 4.0820 2.3177 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 4.8018 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 4.1460 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 2.9934 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 2.0501 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0051 1.1901 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 1.5595 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 0.1582 0.7616 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -0.7601 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 0.0234 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -2.0943 1.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8562 -1.8176 2.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -1.8803 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -0.7096 2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.0512 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -3.0113 3.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 -4.6643 3.3193 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 -5.3067 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -4.2311 2.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -6.6706 2.2204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9928 -7.1693 3.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1954 -8.3664 2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -6.0974 3.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 -7.3537 4.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3930 -8.6267 4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -6.2555 5.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -7.5565 1.8923 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 -7.3201 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -7.5026 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -6.8978 -0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9201 -7.6692 -1.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9819 -6.5557 -2.6837 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -5.3342 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -5.4888 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0372 -4.4349 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9783 -4.9583 -3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 -4.1345 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 -3.0446 -2.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7148 -2.9308 -5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -0.6644 -5.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1252 -2.8349 -4.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -0.4877 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -0.2006 -5.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 1.4153 -5.2436 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 1.6588 -3.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 0.4795 -3.2593 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 2.6844 -2.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6675 3.6578 -2.9202 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9574 4.6814 -1.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6505 3.4942 -2.4465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 3.5873 -2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 3.9001 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 3.3734 -4.3860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5678 4.3067 -4.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 2.0106 -4.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 1.2748 -5.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.8594 -6.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.7485 -5.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -0.5957 -5.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 1.3671 -5.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 2.3149 -4.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 2.6930 -5.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 3.0816 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1988 4.3895 -3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2796 2.6045 -2.3940 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4162 1.3060 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 0.7198 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7059 0.5946 -1.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5225 1.3566 -0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8553 0.6915 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8399 2.7381 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4739 -0.7827 -1.2680 N 0 0 2 0 0 0 0 0 0 0 0 0
7.0859 -1.1065 0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2190 -1.6699 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 -1.7424 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5584 -1.9964 2.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -1.9773 3.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 -1.8271 4.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9566 -1.8182 6.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -2.1177 4.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -2.2746 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -2.2839 1.9796 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -2.1474 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 -2.1914 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8977 -2.0168 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -2.3903 3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -2.7221 4.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -2.1759 2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -2.8089 1.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9888 -4.2959 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 5.9377 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8179 12.4963 5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 13.0409 6.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9453 13.0843 5.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8470 10.4490 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3375 11.5832 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6108 11.2424 5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 10.3714 6.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 9.1116 5.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 7.6577 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 5.3658 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 1.4104 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 2.4763 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.6070 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -1.4987 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 -2.1437 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -6.4755 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -7.9825 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 -9.0891 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 -8.8300 3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -5.4233 4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 -7.4013 5.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -9.5011 4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -8.9379 5.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 -8.5239 4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -6.5110 5.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 -8.5081 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -7.0886 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -7.6514 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 -8.6718 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8740 -6.0098 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4511 -4.6434 -4.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9306 -4.2227 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8391 -3.0682 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 -2.7620 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -0.3886 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -1.1844 -4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 -3.3225 -5.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -3.6391 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 -2.8147 -6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 -0.7675 -6.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 -2.6360 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -0.8657 -6.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 2.9817 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 4.0575 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 5.1425 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 5.5091 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 4.3486 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 3.7264 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 4.9190 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 5.0198 -5.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 3.7672 -4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 1.4045 -3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 -1.0523 -6.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 -1.1078 -6.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 0.8942 -6.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 4.8450 -4.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0946 4.9901 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 3.2948 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2547 0.6282 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9778 1.5648 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0003 0.4984 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7075 1.3637 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9969 -0.2499 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0380 3.4634 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2095 2.5882 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 3.1133 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 -1.4207 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -0.2507 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1500 -1.9895 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7351 -1.6235 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1189 -2.6378 4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 -0.8707 4.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -0.9469 6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -2.1121 5.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -3.1865 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -2.6429 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -2.5629 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -4.6637 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -4.7953 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -4.6203 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 14.0631 6.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6844 12.4921 7.2108 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 2 3 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 1 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 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 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 1 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 2 3 0 0 0
76 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 2 3 0 0 0
81 83 1 0 0 0 0
83 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 1 0 0 0 0
87 89 1 0 0 0 0
86 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
95 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
99104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
14109 2 0 0 0 0
2110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
109 11 1 0 0 0 0
67 15 1 0 0 0 0
102 91 1 0 0 0 0
65 17 1 0 0 0 0
101 94 1 0 0 0 0
22 18 1 0 0 0 0
107 23 1 0 0 0 0
31 27 1 0 0 0 0
46 42 1 0 0 0 0
64 60 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
3115 1 0 0 0 0
7116 1 0 0 0 0
7117 1 0 0 0 0
8118 1 0 0 0 0
12119 1 0 0 0 0
17120 1 6 0 0 0
19121 1 0 0 0 0
23122 1 6 0 0 0
24123 1 0 0 0 0
28124 1 0 0 0 0
32125 1 6 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
35129 1 0 0 0 0
36130 1 1 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 0 0 0 0
39135 1 0 0 0 0
42136 1 6 0 0 0
43137 1 0 0 0 0
43138 1 0 0 0 0
48139 1 0 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
53144 1 1 0 0 0
54145 1 1 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
56149 1 0 0 0 0
57150 1 0 0 0 0
61151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 0 0 0 0
71157 1 6 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
73161 1 0 0 0 0
77162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 0 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
83167 1 0 0 0 0
86168 1 6 0 0 0
87169 1 1 0 0 0
88170 1 0 0 0 0
88171 1 0 0 0 0
88172 1 0 0 0 0
89173 1 0 0 0 0
89174 1 0 0 0 0
89175 1 0 0 0 0
90176 1 0 0 0 0
91177 1 1 0 0 0
92178 1 0 0 0 0
93179 1 0 0 0 0
96180 1 0 0 0 0
96181 1 0 0 0 0
97182 1 0 0 0 0
98183 1 0 0 0 0
102184 1 6 0 0 0
103185 1 0 0 0 0
107186 1 6 0 0 0
108187 1 0 0 0 0
108188 1 0 0 0 0
108189 1 0 0 0 0
111190 1 0 0 0 0
111191 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022103
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([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)N([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]
> <INCHI_IDENTIFIER>
InChI=1S/C70H79N19O18S5/c1-13-36-63-82-43(22-108-63)60(102)88-51(69(12,106)33(11)92)66-84-42(23-111-66)58(100)87-47-32(10)107-67(105)39-18-34(19-90)35-14-15-37(49(93)48(35)78-39)77-45(25(2)3)61(103)76-29(7)55(97)73-27(5)54(96)74-30(8)56(98)89-70(68-85-44(24-112-68)59(101)86-46(31(9)91)62(104)80-36)17-16-38(79-50(70)40-20-110-65(47)81-40)64-83-41(21-109-64)57(99)75-28(6)53(95)72-26(4)52(71)94/h13-15,18,20-21,23-25,30-33,37,43,45-47,49-51,77,90-93,106H,4-7,16-17,19,22H2,1-3,8-12H3,(H2,71,94)(H,72,95)(H,73,97)(H,74,96)(H,75,99)(H,76,103)(H,80,104)(H,86,101)(H,87,100)(H,88,102)(H,89,98)/b36-13-/t30-,31+,32+,33+,37-,43+,45-,46+,47-,49+,50-,51+,69+,70-/m1/s1
> <INCHI_KEY>
GZXVYCZTRLJOKW-MTDZEBIFSA-N
> <FORMULA>
C70H79N19O18S5
> <MOLECULAR_WEIGHT>
1634.82
> <EXACT_MASS>
1633.44540265
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
191
> <JCHEM_AVERAGE_POLARIZABILITY>
166.41837089285582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-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-enamide
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
-2.716782238000002
> <ALOGPS_LOGS>
-5.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.951009262247133
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47111031152863
> <JCHEM_PKA_STRONGEST_BASIC>
7.124396214343399
> <JCHEM_POLAR_SURFACE_AREA>
562.7399999999999
> <JCHEM_REFRACTIVITY>
405.9886
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-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-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022103 (Siomycin D1)
RDKit 3D
191200 0 0 0 0 0 0 0 0999 V2000
-8.1790 10.8248 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022103 (Siomycin D1)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 -8.179 10.825 3.676 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.508 11.332 4.557 0.00 0.00 C+0 HETATM 3 N UNK 0 -6.174 10.814 4.822 0.00 0.00 N+0 HETATM 4 C UNK 0 -5.652 9.740 4.057 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.379 9.365 3.106 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.384 9.169 4.414 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.713 9.596 5.478 0.00 0.00 C+0 HETATM 8 N UNK 0 -3.804 8.045 3.728 0.00 0.00 N+0 HETATM 9 C UNK 0 -4.278 7.425 2.579 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.195 7.662 1.832 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.460 6.162 2.196 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.165 5.351 3.150 0.00 0.00 C+0 HETATM 13 S UNK 0 -2.354 4.082 2.318 0.00 0.00 S+0 HETATM 14 C UNK 0 -2.495 4.802 0.702 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.996 4.146 -0.528 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.520 2.993 -0.311 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.959 2.050 -1.212 0.00 0.00 C+0 HETATM 18 C UNK 0 0.005 1.190 -0.497 0.00 0.00 C+0 HETATM 19 C UNK 0 1.343 1.560 -0.112 0.00 0.00 C+0 HETATM 20 S UNK 0 1.780 0.158 0.762 0.00 0.00 S+0 HETATM 21 C UNK 0 0.371 -0.760 0.610 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.368 0.023 -0.088 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.129 -2.094 1.123 0.00 0.00 C+0 HETATM 24 N UNK 0 -0.856 -1.818 2.380 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.216 -1.880 2.637 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.816 -0.710 2.722 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.110 -3.051 2.830 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.379 -3.011 3.368 0.00 0.00 C+0 HETATM 29 S UNK 0 -4.826 -4.664 3.319 0.00 0.00 S+0 HETATM 30 C UNK 0 -3.417 -5.307 2.638 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.646 -4.231 2.463 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.937 -6.671 2.220 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.993 -7.169 3.275 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.195 -8.366 2.843 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.061 -6.097 3.441 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.649 -7.354 4.593 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.393 -8.627 4.830 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.372 -6.255 5.037 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.013 -7.556 1.892 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.064 -7.320 0.986 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.255 -7.503 1.456 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.987 -6.898 -0.394 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.920 -7.669 -1.196 0.00 0.00 C+0 HETATM 44 S UNK 0 -3.982 -6.556 -2.684 0.00 0.00 S+0 HETATM 45 C UNK 0 -5.021 -5.334 -1.907 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.680 -5.489 -0.637 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.037 -4.435 -2.411 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.978 -4.958 -3.259 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.065 -4.135 -3.828 0.00 0.00 C+0 HETATM 50 N UNK 0 -6.163 -3.045 -2.119 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.157 -2.054 -2.038 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.053 -1.507 -0.860 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.225 -1.538 -3.012 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.715 -1.545 -4.443 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.715 -2.931 -5.073 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.987 -0.664 -5.263 0.00 0.00 O+0 HETATM 57 N UNK 0 -2.874 -2.015 -2.848 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.759 -1.798 -3.671 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.125 -2.835 -4.141 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.212 -0.488 -4.093 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.797 -0.201 -5.399 0.00 0.00 C+0 HETATM 62 S UNK 0 -0.276 1.415 -5.244 0.00 0.00 S+0 HETATM 63 C UNK 0 -0.584 1.659 -3.614 0.00 0.00 C+0 HETATM 64 N UNK 0 -1.079 0.480 -3.259 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.499 2.684 -2.517 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.668 3.658 -2.920 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.957 4.681 -1.868 0.00 0.00 C+0 HETATM 68 N UNK 0 0.651 3.494 -2.446 0.00 0.00 N+0 HETATM 69 C UNK 0 1.926 3.587 -2.960 0.00 0.00 C+0 HETATM 70 O UNK 0 2.895 3.900 -2.177 0.00 0.00 O+0 HETATM 71 C UNK 0 2.415 3.373 -4.386 0.00 0.00 C+0 HETATM 72 C UNK 0 3.568 4.307 -4.677 0.00 0.00 C+0 HETATM 73 N UNK 0 2.846 2.011 -4.583 0.00 0.00 N+0 HETATM 74 C UNK 0 3.636 1.275 -5.430 0.00 0.00 C+0 HETATM 75 O UNK 0 2.874 0.859 -6.531 0.00 0.00 O+0 HETATM 76 C UNK 0 4.961 0.749 -5.625 0.00 0.00 C+0 HETATM 77 C UNK 0 4.973 -0.596 -5.994 0.00 0.00 C+0 HETATM 78 N UNK 0 6.237 1.367 -5.554 0.00 0.00 N+0 HETATM 79 C UNK 0 6.943 2.315 -4.840 0.00 0.00 C+0 HETATM 80 O UNK 0 8.121 2.693 -5.381 0.00 0.00 O+0 HETATM 81 C UNK 0 6.795 3.082 -3.617 0.00 0.00 C+0 HETATM 82 C UNK 0 7.199 4.389 -3.590 0.00 0.00 C+0 HETATM 83 N UNK 0 6.280 2.604 -2.394 0.00 0.00 N+0 HETATM 84 C UNK 0 6.416 1.306 -1.816 0.00 0.00 C+0 HETATM 85 O UNK 0 5.360 0.720 -1.483 0.00 0.00 O+0 HETATM 86 C UNK 0 7.706 0.595 -1.579 0.00 0.00 C+0 HETATM 87 C UNK 0 8.523 1.357 -0.599 0.00 0.00 C+0 HETATM 88 C UNK 0 9.855 0.692 -0.350 0.00 0.00 C+0 HETATM 89 C UNK 0 8.840 2.738 -1.147 0.00 0.00 C+0 HETATM 90 N UNK 0 7.474 -0.783 -1.268 0.00 0.00 N+0 HETATM 91 C UNK 0 7.086 -1.107 0.041 0.00 0.00 C+0 HETATM 92 C UNK 0 8.219 -1.670 0.908 0.00 0.00 C+0 HETATM 93 C UNK 0 7.946 -1.742 2.192 0.00 0.00 C+0 HETATM 94 C UNK 0 6.558 -1.996 2.595 0.00 0.00 C+0 HETATM 95 C UNK 0 6.236 -1.977 3.939 0.00 0.00 C+0 HETATM 96 C UNK 0 7.339 -1.827 4.904 0.00 0.00 C+0 HETATM 97 O UNK 0 6.957 -1.818 6.217 0.00 0.00 O+0 HETATM 98 C UNK 0 4.902 -2.118 4.245 0.00 0.00 C+0 HETATM 99 C UNK 0 3.913 -2.275 3.266 0.00 0.00 C+0 HETATM 100 N UNK 0 4.305 -2.284 1.980 0.00 0.00 N+0 HETATM 101 C UNK 0 5.618 -2.147 1.635 0.00 0.00 C+0 HETATM 102 C UNK 0 6.024 -2.191 0.178 0.00 0.00 C+0 HETATM 103 O UNK 0 4.898 -2.017 -0.556 0.00 0.00 O+0 HETATM 104 C UNK 0 2.508 -2.390 3.620 0.00 0.00 C+0 HETATM 105 O UNK 0 2.274 -2.722 4.844 0.00 0.00 O+0 HETATM 106 O UNK 0 1.532 -2.176 2.752 0.00 0.00 O+0 HETATM 107 C UNK 0 1.171 -2.809 1.544 0.00 0.00 C+0 HETATM 108 C UNK 0 0.989 -4.296 1.653 0.00 0.00 C+0 HETATM 109 N UNK 0 -3.143 5.938 0.923 0.00 0.00 N+0 HETATM 110 C UNK 0 -7.818 12.496 5.385 0.00 0.00 C+0 HETATM 111 N UNK 0 -7.030 13.041 6.410 0.00 0.00 N+0 HETATM 112 O UNK 0 -8.945 13.084 5.144 0.00 0.00 O+0 HETATM 113 H UNK 0 -8.847 10.449 2.929 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.338 11.583 4.021 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.611 11.242 5.562 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.061 10.371 6.126 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.738 9.112 5.696 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.927 7.658 4.192 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.357 5.366 4.266 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.859 1.410 -1.548 0.00 0.00 H+0 HETATM 121 H UNK 0 1.827 2.476 -0.331 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.688 -2.607 0.376 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.209 -1.499 3.176 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.944 -2.144 3.722 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.286 -6.476 1.309 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.315 -7.982 2.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.764 -9.089 2.231 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.779 -8.830 3.763 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.433 -5.423 4.083 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.789 -7.401 5.397 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.053 -9.501 4.277 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.321 -8.938 5.914 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.501 -8.524 4.684 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.177 -6.511 5.564 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.005 -8.508 2.379 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.930 -7.089 -0.949 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.957 -7.651 -0.707 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.311 -8.672 -1.486 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.874 -6.010 -3.511 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.451 -4.643 -4.723 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.931 -4.223 -3.075 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.839 -3.068 -3.942 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.195 -2.762 -1.955 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.088 -0.389 -2.840 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.769 -1.184 -4.446 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.730 -3.322 -5.262 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.172 -3.639 -4.417 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.220 -2.815 -6.073 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.346 -0.768 -6.195 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.673 -2.636 -1.979 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.806 -0.866 -6.282 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.568 2.982 -3.035 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.428 4.058 -3.901 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.946 5.143 -2.127 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.206 5.509 -1.993 0.00 0.00 H+0 HETATM 156 H UNK 0 0.450 4.349 -1.743 0.00 0.00 H+0 HETATM 157 H UNK 0 1.598 3.726 -5.055 0.00 0.00 H+0 HETATM 158 H UNK 0 3.819 4.919 -3.766 0.00 0.00 H+0 HETATM 159 H UNK 0 3.366 5.020 -5.510 0.00 0.00 H+0 HETATM 160 H UNK 0 4.487 3.767 -4.956 0.00 0.00 H+0 HETATM 161 H UNK 0 2.306 1.405 -3.797 0.00 0.00 H+0 HETATM 162 H UNK 0 5.905 -1.052 -6.149 0.00 0.00 H+0 HETATM 163 H UNK 0 4.089 -1.108 -6.098 0.00 0.00 H+0 HETATM 164 H UNK 0 6.897 0.894 -6.352 0.00 0.00 H+0 HETATM 165 H UNK 0 7.618 4.845 -4.444 0.00 0.00 H+0 HETATM 166 H UNK 0 7.095 4.990 -2.702 0.00 0.00 H+0 HETATM 167 H UNK 0 5.710 3.295 -1.828 0.00 0.00 H+0 HETATM 168 H UNK 0 8.255 0.628 -2.560 0.00 0.00 H+0 HETATM 169 H UNK 0 7.978 1.565 0.366 0.00 0.00 H+0 HETATM 170 H UNK 0 10.000 0.498 0.754 0.00 0.00 H+0 HETATM 171 H UNK 0 10.707 1.364 -0.663 0.00 0.00 H+0 HETATM 172 H UNK 0 9.997 -0.250 -0.867 0.00 0.00 H+0 HETATM 173 H UNK 0 8.038 3.463 -1.014 0.00 0.00 H+0 HETATM 174 H UNK 0 9.210 2.588 -2.151 0.00 0.00 H+0 HETATM 175 H UNK 0 9.693 3.113 -0.503 0.00 0.00 H+0 HETATM 176 H UNK 0 8.244 -1.421 -1.589 0.00 0.00 H+0 HETATM 177 H UNK 0 6.688 -0.251 0.631 0.00 0.00 H+0 HETATM 178 H UNK 0 9.150 -1.990 0.520 0.00 0.00 H+0 HETATM 179 H UNK 0 8.735 -1.624 2.950 0.00 0.00 H+0 HETATM 180 H UNK 0 8.119 -2.638 4.723 0.00 0.00 H+0 HETATM 181 H UNK 0 7.894 -0.871 4.692 0.00 0.00 H+0 HETATM 182 H UNK 0 7.228 -0.947 6.624 0.00 0.00 H+0 HETATM 183 H UNK 0 4.593 -2.112 5.303 0.00 0.00 H+0 HETATM 184 H UNK 0 6.458 -3.187 -0.065 0.00 0.00 H+0 HETATM 185 H UNK 0 4.735 -2.643 -1.296 0.00 0.00 H+0 HETATM 186 H UNK 0 1.946 -2.563 0.776 0.00 0.00 H+0 HETATM 187 H UNK 0 1.260 -4.664 2.671 0.00 0.00 H+0 HETATM 188 H UNK 0 1.703 -4.795 0.938 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.044 -4.620 1.420 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.729 14.063 6.383 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.684 12.492 7.211 0.00 0.00 H+0 CONECT 1 2 113 114 CONECT 2 1 3 110 CONECT 3 2 4 115 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 116 117 CONECT 8 6 9 118 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 109 CONECT 12 11 13 119 CONECT 13 12 14 CONECT 14 13 15 109 CONECT 15 14 16 67 CONECT 16 15 17 CONECT 17 16 18 65 120 CONECT 18 17 19 22 CONECT 19 18 20 121 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 18 CONECT 23 21 24 107 122 CONECT 24 23 25 123 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 124 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 CONECT 32 30 33 39 125 CONECT 33 32 34 35 36 CONECT 34 33 126 127 128 CONECT 35 33 129 CONECT 36 33 37 38 130 CONECT 37 36 131 132 133 CONECT 38 36 134 CONECT 39 32 40 135 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 136 CONECT 43 42 44 137 138 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 42 CONECT 47 45 48 50 CONECT 48 47 49 139 CONECT 49 48 140 141 142 CONECT 50 47 51 143 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 57 144 CONECT 54 53 55 56 145 CONECT 55 54 146 147 148 CONECT 56 54 149 CONECT 57 53 58 150 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 151 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 60 CONECT 65 63 66 68 17 CONECT 66 65 67 152 153 CONECT 67 66 15 154 155 CONECT 68 65 69 156 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 157 CONECT 72 71 158 159 160 CONECT 73 71 74 161 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 162 163 CONECT 78 76 79 164 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 83 CONECT 82 81 165 166 CONECT 83 81 84 167 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 90 168 CONECT 87 86 88 89 169 CONECT 88 87 170 171 172 CONECT 89 87 173 174 175 CONECT 90 86 91 176 CONECT 91 90 92 102 177 CONECT 92 91 93 178 CONECT 93 92 94 179 CONECT 94 93 95 101 CONECT 95 94 96 98 CONECT 96 95 97 180 181 CONECT 97 96 182 CONECT 98 95 99 183 CONECT 99 98 100 104 CONECT 100 99 101 CONECT 101 100 102 94 CONECT 102 101 103 91 184 CONECT 103 102 185 CONECT 104 99 105 106 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 108 23 186 CONECT 108 107 187 188 189 CONECT 109 14 11 CONECT 110 2 111 112 CONECT 111 110 190 191 CONECT 112 110 CONECT 113 1 CONECT 114 1 CONECT 115 3 CONECT 116 7 CONECT 117 7 CONECT 118 8 CONECT 119 12 CONECT 120 17 CONECT 121 19 CONECT 122 23 CONECT 123 24 CONECT 124 28 CONECT 125 32 CONECT 126 34 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 38 CONECT 135 39 CONECT 136 42 CONECT 137 43 CONECT 138 43 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 49 CONECT 143 50 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 61 CONECT 152 66 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 68 CONECT 157 71 CONECT 158 72 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 77 CONECT 163 77 CONECT 164 78 CONECT 165 82 CONECT 166 82 CONECT 167 83 CONECT 168 86 CONECT 169 87 CONECT 170 88 CONECT 171 88 CONECT 172 88 CONECT 173 89 CONECT 174 89 CONECT 175 89 CONECT 176 90 CONECT 177 91 CONECT 178 92 CONECT 179 93 CONECT 180 96 CONECT 181 96 CONECT 182 97 CONECT 183 98 CONECT 184 102 CONECT 185 103 CONECT 186 107 CONECT 187 108 CONECT 188 108 CONECT 189 108 CONECT 190 111 CONECT 191 111 MASTER 0 0 0 0 0 0 0 0 191 0 400 0 END SMILES for NP0022103 (Siomycin D1)[H]OC([H])([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)N([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] INCHI for NP0022103 (Siomycin D1)InChI=1S/C70H79N19O18S5/c1-13-36-63-82-43(22-108-63)60(102)88-51(69(12,106)33(11)92)66-84-42(23-111-66)58(100)87-47-32(10)107-67(105)39-18-34(19-90)35-14-15-37(49(93)48(35)78-39)77-45(25(2)3)61(103)76-29(7)55(97)73-27(5)54(96)74-30(8)56(98)89-70(68-85-44(24-112-68)59(101)86-46(31(9)91)62(104)80-36)17-16-38(79-50(70)40-20-110-65(47)81-40)64-83-41(21-109-64)57(99)75-28(6)53(95)72-26(4)52(71)94/h13-15,18,20-21,23-25,30-33,37,43,45-47,49-51,77,90-93,106H,4-7,16-17,19,22H2,1-3,8-12H3,(H2,71,94)(H,72,95)(H,73,97)(H,74,96)(H,75,99)(H,76,103)(H,80,104)(H,86,101)(H,87,100)(H,88,102)(H,89,98)/b36-13-/t30-,31+,32+,33+,37-,43+,45-,46+,47-,49+,50-,51+,69+,70-/m1/s1 3D Structure for NP0022103 (Siomycin D1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H79N19O18S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1634.8200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1633.44540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-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-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-(1-carbamoyleth-1-en-1-yl)-2-({2-[(1R,8S,11Z,15R,18R,25R,26S,35R,37R,46R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-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-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)[C@@H](NC(=O)C2=CSC(=N2)[C@@]23CCC(=N[C@@H]2C2=CSC(=N2)[C@H](NC(=O)C2=CSC(=N2)[C@H](NC(=O)[C@@H]2CSC1=N2)[C@@](C)(O)[C@H](C)O)[C@H](C)OC(=O)C1=CC(CO)=C2C=C[C@@H](N[C@H](C(C)C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@H](C)C(=O)N3)[C@H](O)C2=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H79N19O18S5/c1-13-36-63-82-43(22-108-63)60(102)88-51(69(12,106)33(11)92)66-84-42(23-111-66)58(100)87-47-32(10)107-67(105)39-18-34(19-90)35-14-15-37(49(93)48(35)78-39)77-45(25(2)3)61(103)76-29(7)55(97)73-27(5)54(96)74-30(8)56(98)89-70(68-85-44(24-112-68)59(101)86-46(31(9)91)62(104)80-36)17-16-38(79-50(70)40-20-110-65(47)81-40)64-83-41(21-109-64)57(99)75-28(6)53(95)72-26(4)52(71)94/h13-15,18,20-21,23-25,30-33,37,43,45-47,49-51,77,90-93,106H,4-7,16-17,19,22H2,1-3,8-12H3,(H2,71,94)(H,72,95)(H,73,97)(H,74,96)(H,75,99)(H,76,103)(H,80,104)(H,86,101)(H,87,100)(H,88,102)(H,89,98)/b36-13-/t30-,31+,32+,33+,37-,43+,45-,46+,47-,49+,50-,51+,69+,70-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GZXVYCZTRLJOKW-MTDZEBIFSA-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 | NPA021038 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
