Showing NP-Card for Rhizoxin Z1 (NP0006546)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:31:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhizoxin Z1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhizoxin Z1 is found in Burkholderia. It was first documented in 2006 (PMID: 16939276). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006546 (Rhizoxin Z1)Mrv1652307012119063D 94 96 0 0 0 0 999 V2000 2.8374 3.4674 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 3.8200 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 2.6727 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6533 2.3610 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.3392 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.2505 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 1.0186 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.0818 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2881 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.7528 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.3957 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -2.4699 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -3.1297 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -4.0141 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 -3.9719 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4051 -4.8392 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -3.0170 0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.9785 -1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3436 3.3017 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 2.0829 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2201 1.6763 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4213 0.3213 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5695 -0.3497 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6233 1.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3653 -1.0942 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0967 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.2626 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9402 -2.4544 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.9344 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.3715 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3912 -3.6105 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.7734 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3418 -2.2745 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 -0.3220 1.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3296 0.6146 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2150 0.1661 -1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6432 0.0084 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 0.2841 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 -0.4643 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 1.2031 -0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9958 1.6863 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 1.4379 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 0.6897 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -0.3493 -3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.9129 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 3.0366 -4.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 2.7317 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 4.3338 -4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 1.8538 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 4.1436 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.9030 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 3.7556 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.5338 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 1.7398 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.7667 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.8344 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 1.7143 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.5796 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.4941 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -2.9574 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -4.6472 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -5.9190 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 -4.5528 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 4.0192 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 3.7144 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.3811 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 4.1198 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 2.6515 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.4697 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.5551 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 0.4102 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.9966 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.7125 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -2.1983 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.6768 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -1.2344 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.9307 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -3.8253 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -1.7570 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.9573 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.2082 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -4.3497 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.2527 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -2.5501 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -0.0544 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -0.1457 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 1.5266 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -0.7270 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.9789 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 0.2174 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 0.5596 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 2.1404 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 2.2878 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.8646 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 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 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 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 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 17 12 1 0 0 0 0 45 20 1 0 0 0 0 27 24 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 1 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 1 0 0 0 23 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 1 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 1 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 M END 3D MOL for NP0006546 (Rhizoxin Z1)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 2.8374 3.4674 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 3.8200 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 2.6727 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6533 2.3610 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.3392 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.2505 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 1.0186 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.0818 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2881 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.7528 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.3957 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -2.4699 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -3.1297 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -4.0141 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 -3.9719 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4051 -4.8392 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -3.0170 0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.9785 -1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3436 3.3017 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 2.0829 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2201 1.6763 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.3213 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5695 -0.3497 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6233 1.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3653 -1.0942 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0967 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.2626 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9402 -2.4544 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.9344 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.3715 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3912 -3.6105 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.7734 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3418 -2.2745 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 -0.3220 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 0.6146 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2150 0.1661 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 0.0084 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 0.2841 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 -0.4643 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 1.2031 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 1.6863 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 1.4379 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 0.6897 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -0.3493 -3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.9129 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 3.0366 -4.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 2.7317 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 4.3338 -4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 1.8538 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 4.1436 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.9030 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 3.7556 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.5338 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 1.7398 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.7667 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.8344 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 1.7143 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.5796 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.4941 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -2.9574 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -4.6472 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -5.9190 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 -4.5528 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 4.0192 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 3.7144 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.3811 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 4.1198 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 2.6515 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.4697 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.5551 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 0.4102 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.9966 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.7125 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -2.1983 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.6768 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -1.2344 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.9307 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -3.8253 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -1.7570 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.9573 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.2082 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -4.3497 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.2527 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -2.5501 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -0.0544 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -0.1457 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 1.5266 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -0.7270 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.9789 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 0.2174 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 0.5596 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 2.1404 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 2.2878 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.8646 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 3 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 35 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 43 45 1 0 17 12 1 0 45 20 1 0 27 24 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 5 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 13 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 18 64 1 1 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 1 23 72 1 0 25 73 1 0 25 74 1 0 25 75 1 0 27 76 1 6 28 77 1 0 29 78 1 0 30 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 1 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 1 36 88 1 0 36 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 41 93 1 0 42 94 1 0 M END 3D SDF for NP0006546 (Rhizoxin Z1)Mrv1652307012119063D 94 96 0 0 0 0 999 V2000 2.8374 3.4674 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 3.8200 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 2.6727 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6533 2.3610 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.3392 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.2505 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 1.0186 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.0818 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2881 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.7528 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.3957 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -2.4699 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -3.1297 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -4.0141 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 -3.9719 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4051 -4.8392 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -3.0170 0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.9785 -1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3436 3.3017 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 2.0829 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2201 1.6763 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4213 0.3213 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5695 -0.3497 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6233 1.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3653 -1.0942 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0967 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.2626 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9402 -2.4544 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.9344 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.3715 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3912 -3.6105 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.7734 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3418 -2.2745 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 -0.3220 1.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3296 0.6146 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2150 0.1661 -1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6432 0.0084 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 0.2841 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 -0.4643 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 1.2031 -0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9958 1.6863 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 1.4379 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 0.6897 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -0.3493 -3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.9129 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 3.0366 -4.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 2.7317 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 4.3338 -4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 1.8538 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 4.1436 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.9030 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 3.7556 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.5338 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 1.7398 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.7667 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.8344 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 1.7143 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.5796 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.4941 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -2.9574 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -4.6472 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -5.9190 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 -4.5528 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 4.0192 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 3.7144 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.3811 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 4.1198 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 2.6515 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.4697 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.5551 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 0.4102 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.9966 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.7125 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -2.1983 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.6768 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -1.2344 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.9307 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -3.8253 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -1.7570 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.9573 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.2082 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -4.3497 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.2527 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -2.5501 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -0.0544 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -0.1457 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 1.5266 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -0.7270 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.9789 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 0.2174 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 0.5596 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 2.1404 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 2.2878 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.8646 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 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 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 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 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 17 12 1 0 0 0 0 45 20 1 0 0 0 0 27 24 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 6 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 0 0 0 0 8 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 18 64 1 1 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 1 0 0 0 23 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 1 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 1 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > <DATABASE_ID> NP0006546 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]2(O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(\[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1 > <INCHI_KEY> FAIGGHHPKTYDHM-SQHWKXRVSA-N > <FORMULA> C35H49NO9 > <MOLECULAR_WEIGHT> 627.775 > <EXACT_MASS> 627.340732162 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 69.19144423971709 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid > <ALOGPS_LOGP> 4.50 > <JCHEM_LOGP> 4.073511870333332 > <ALOGPS_LOGS> -4.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.824305388453801 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.166171295612571 > <JCHEM_PKA_STRONGEST_BASIC> 0.5948665808727922 > <JCHEM_POLAR_SURFACE_AREA> 151.85000000000002 > <JCHEM_REFRACTIVITY> 173.90920000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.83e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006546 (Rhizoxin Z1)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 2.8374 3.4674 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 3.8200 -2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 2.6727 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6533 2.3610 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.3392 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.2505 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 1.0186 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.0818 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.2881 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.7528 3.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -1.3957 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -2.4699 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -3.1297 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -4.0141 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 -3.9719 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4051 -4.8392 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -3.0170 0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.9785 -1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3436 3.3017 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 2.0829 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2201 1.6763 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.3213 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5695 -0.3497 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6233 1.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3653 -1.0942 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0967 2.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.2626 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9402 -2.4544 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.9344 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.3715 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3912 -3.6105 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.7734 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3418 -2.2745 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 -0.3220 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 0.6146 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2150 0.1661 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 0.0084 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 0.2841 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 -0.4643 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 1.2031 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 1.6863 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 1.4379 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 0.6897 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -0.3493 -3.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.9129 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 3.0366 -4.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 2.7317 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 4.3338 -4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 1.8538 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 4.1436 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.9030 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 3.7556 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.5338 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 1.7398 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -0.7667 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.8344 3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 1.7143 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.5796 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 -1.4941 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -2.9574 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 -4.6472 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -5.9190 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 -4.5528 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 4.0192 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 3.7144 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.3811 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 4.1198 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 2.6515 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.4697 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.5551 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 0.4102 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.9966 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.7125 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -2.1983 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.6768 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -1.2344 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.9307 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -3.8253 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -1.7570 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.9573 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.2082 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -4.3497 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.2527 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -2.5501 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -0.0544 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -0.1457 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 1.5266 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -0.7270 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.9789 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 0.2174 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 0.5596 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 2.1404 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 2.2878 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.8646 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 3 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 35 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 43 45 1 0 17 12 1 0 45 20 1 0 27 24 1 0 1 46 1 0 1 47 1 0 1 48 1 0 3 49 1 6 5 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 10 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 13 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 18 64 1 1 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 1 23 72 1 0 25 73 1 0 25 74 1 0 25 75 1 0 27 76 1 6 28 77 1 0 29 78 1 0 30 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 1 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 1 36 88 1 0 36 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 41 93 1 0 42 94 1 0 M END PDB for NP0006546 (Rhizoxin Z1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.837 3.467 -3.623 0.00 0.00 C+0 HETATM 2 O UNK 0 2.324 3.820 -2.383 0.00 0.00 O+0 HETATM 3 C UNK 0 1.765 2.673 -1.713 0.00 0.00 C+0 HETATM 4 C UNK 0 2.653 2.361 -0.564 0.00 0.00 C+0 HETATM 5 C UNK 0 2.816 3.339 0.559 0.00 0.00 C+0 HETATM 6 C UNK 0 3.366 1.250 -0.489 0.00 0.00 C+0 HETATM 7 C UNK 0 4.213 1.019 0.672 0.00 0.00 C+0 HETATM 8 C UNK 0 4.949 -0.082 0.803 0.00 0.00 C+0 HETATM 9 C UNK 0 5.787 -0.288 1.974 0.00 0.00 C+0 HETATM 10 C UNK 0 5.842 0.753 3.063 0.00 0.00 C+0 HETATM 11 C UNK 0 6.489 -1.396 2.061 0.00 0.00 C+0 HETATM 12 C UNK 0 6.521 -2.470 1.098 0.00 0.00 C+0 HETATM 13 C UNK 0 5.538 -3.130 0.437 0.00 0.00 C+0 HETATM 14 O UNK 0 6.120 -4.014 -0.337 0.00 0.00 O+0 HETATM 15 C UNK 0 7.415 -3.972 -0.221 0.00 0.00 C+0 HETATM 16 C UNK 0 8.405 -4.839 -0.955 0.00 0.00 C+0 HETATM 17 N UNK 0 7.701 -3.017 0.669 0.00 0.00 N+0 HETATM 18 C UNK 0 0.373 2.978 -1.399 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.344 3.302 -2.742 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.529 2.083 -0.674 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.220 1.676 0.725 0.00 0.00 C+0 HETATM 22 C UNK 0 0.421 0.321 0.886 0.00 0.00 C+0 HETATM 23 O UNK 0 0.570 -0.350 -0.325 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.319 -0.623 1.798 0.00 0.00 C+0 HETATM 25 C UNK 0 0.365 -1.094 3.038 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.686 -0.097 2.011 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.389 -1.263 1.236 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.940 -2.454 1.902 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.108 -2.934 1.518 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.962 -2.372 0.436 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.391 -3.611 -0.392 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.245 -1.773 0.946 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.342 -2.275 0.245 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.259 -0.322 1.201 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.330 0.615 0.041 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.215 0.166 -1.070 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.643 0.008 -0.605 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.981 0.284 0.555 0.00 0.00 O+0 HETATM 39 O UNK 0 -8.540 -0.464 -1.567 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.009 1.203 -0.386 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.996 1.686 -1.791 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.003 1.438 -2.624 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.812 0.690 -2.320 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.581 -0.349 -3.057 0.00 0.00 O+0 HETATM 45 O UNK 0 -0.874 0.913 -1.362 0.00 0.00 O+0 HETATM 46 H UNK 0 2.088 3.037 -4.311 0.00 0.00 H+0 HETATM 47 H UNK 0 3.659 2.732 -3.501 0.00 0.00 H+0 HETATM 48 H UNK 0 3.277 4.334 -4.150 0.00 0.00 H+0 HETATM 49 H UNK 0 1.929 1.854 -2.443 0.00 0.00 H+0 HETATM 50 H UNK 0 2.058 4.144 0.413 0.00 0.00 H+0 HETATM 51 H UNK 0 2.606 2.903 1.541 0.00 0.00 H+0 HETATM 52 H UNK 0 3.848 3.756 0.594 0.00 0.00 H+0 HETATM 53 H UNK 0 3.305 0.534 -1.293 0.00 0.00 H+0 HETATM 54 H UNK 0 4.272 1.740 1.473 0.00 0.00 H+0 HETATM 55 H UNK 0 4.874 -0.767 -0.022 0.00 0.00 H+0 HETATM 56 H UNK 0 4.883 0.834 3.585 0.00 0.00 H+0 HETATM 57 H UNK 0 6.045 1.714 2.547 0.00 0.00 H+0 HETATM 58 H UNK 0 6.670 0.580 3.749 0.00 0.00 H+0 HETATM 59 H UNK 0 7.111 -1.494 2.972 0.00 0.00 H+0 HETATM 60 H UNK 0 4.484 -2.957 0.535 0.00 0.00 H+0 HETATM 61 H UNK 0 8.241 -4.647 -2.043 0.00 0.00 H+0 HETATM 62 H UNK 0 8.184 -5.919 -0.721 0.00 0.00 H+0 HETATM 63 H UNK 0 9.410 -4.553 -0.643 0.00 0.00 H+0 HETATM 64 H UNK 0 0.360 4.019 -0.915 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.319 3.714 -2.534 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.374 2.381 -3.301 0.00 0.00 H+0 HETATM 67 H UNK 0 0.231 4.120 -3.255 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.532 2.652 -0.615 0.00 0.00 H+0 HETATM 69 H UNK 0 0.241 2.470 1.352 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.234 1.555 1.242 0.00 0.00 H+0 HETATM 71 H UNK 0 1.444 0.410 1.343 0.00 0.00 H+0 HETATM 72 H UNK 0 1.297 -0.997 -0.333 0.00 0.00 H+0 HETATM 73 H UNK 0 1.426 -0.713 3.007 0.00 0.00 H+0 HETATM 74 H UNK 0 0.466 -2.198 3.112 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.074 -0.677 3.966 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.596 -1.234 0.146 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.396 -2.931 2.694 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.533 -3.825 2.011 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.439 -1.757 -0.288 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.556 -3.957 -0.997 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.170 -3.208 -1.105 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.881 -4.350 0.243 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.369 -2.253 1.972 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.082 -2.550 0.810 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.389 -0.054 1.811 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.134 -0.146 1.906 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.890 1.527 0.456 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.870 -0.727 -1.621 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.297 0.979 -1.816 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.101 0.217 -2.100 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.133 0.560 -0.173 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.771 2.140 0.216 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.863 2.288 -2.117 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.161 1.865 -3.640 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 CONECT 3 2 4 18 49 CONECT 4 3 5 6 CONECT 5 4 50 51 52 CONECT 6 4 7 53 CONECT 7 6 8 54 CONECT 8 7 9 55 CONECT 9 8 10 11 CONECT 10 9 56 57 58 CONECT 11 9 12 59 CONECT 12 11 13 17 CONECT 13 12 14 60 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 61 62 63 CONECT 17 15 12 CONECT 18 3 19 20 64 CONECT 19 18 65 66 67 CONECT 20 18 21 45 68 CONECT 21 20 22 69 70 CONECT 22 21 23 24 71 CONECT 23 22 72 CONECT 24 22 25 26 27 CONECT 25 24 73 74 75 CONECT 26 24 27 CONECT 27 26 28 24 76 CONECT 28 27 29 77 CONECT 29 28 30 78 CONECT 30 29 31 32 79 CONECT 31 30 80 81 82 CONECT 32 30 33 34 83 CONECT 33 32 84 CONECT 34 32 35 85 86 CONECT 35 34 36 40 87 CONECT 36 35 37 88 89 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 90 CONECT 40 35 41 91 92 CONECT 41 40 42 93 CONECT 42 41 43 94 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 20 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 5 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 8 CONECT 56 10 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 13 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 25 CONECT 74 25 CONECT 75 25 CONECT 76 27 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 34 CONECT 87 35 CONECT 88 36 CONECT 89 36 CONECT 90 39 CONECT 91 40 CONECT 92 40 CONECT 93 41 CONECT 94 42 MASTER 0 0 0 0 0 0 0 0 94 0 192 0 END SMILES for NP0006546 (Rhizoxin Z1)[H]OC(=O)C([H])([H])[C@]1([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]2(O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(\[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0006546 (Rhizoxin Z1)InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1 3D Structure for NP0006546 (Rhizoxin Z1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H49NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 627.7750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 627.34073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C/[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C/C(=O)O1)C(\C)=C\C=C\C(\C)=C/C1=COC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FAIGGHHPKTYDHM-SQHWKXRVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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