Showing NP-Card for Rhizoxin S1 (NP0006544)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:31:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhizoxin S1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhizoxin S1 is found in Burkholderia. It was first documented in 2006 (PMID: 16939276). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006544 (Rhizoxin S1)Mrv1652307012119063D 91 93 0 0 0 0 999 V2000 7.1760 0.3421 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.1489 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 1.4187 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 1.1448 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8457 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 0.1329 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -0.4158 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.0969 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1263 0.4670 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -1.5135 0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5511 -2.3708 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -1.6777 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9246 -1.1030 -0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5904 -2.1826 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -1.7448 -3.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.3473 -1.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6158 -3.7073 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.4458 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.1368 -1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3204 -1.3175 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -0.2330 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 1.0780 -1.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5506 1.9977 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.7652 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5487 1.6459 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 1.6721 0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4818 0.5404 1.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5471 0.6958 2.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4383 1.9484 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.0069 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 3.1019 3.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.4181 2.2222 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0892 -0.9674 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.6144 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.1113 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.9431 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.8219 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 1.6540 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.4375 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 1.5132 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 1.2194 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 0.9555 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 0.5850 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 1.0899 -1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.9023 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -0.1293 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -0.5370 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 1.8785 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 2.4400 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.1781 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.3628 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.7327 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.3220 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4738 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.4037 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -1.9879 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2903 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.7921 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.9125 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -2.7325 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -0.2586 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -0.7836 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.1283 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.8017 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -4.4444 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.9301 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -3.9052 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.4048 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.3249 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 -0.4162 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 1.1116 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 1.4106 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2376 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 2.9209 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 2.8831 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.8263 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 1.7580 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.6078 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -0.4590 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.6657 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 -0.1982 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0965 3.2159 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.1484 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.5298 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 -1.4738 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.6268 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7842 2.2401 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.7673 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2436 1.3671 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5085 0.5972 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 -0.4091 -2.0557 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 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 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 0 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 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 2 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 37 12 1 0 0 0 0 44 39 1 0 0 0 0 19 16 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 6 0 0 0 9 55 1 0 0 0 0 10 56 1 6 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 6 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 6 0 0 0 15 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 19 68 1 6 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 6 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 6 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 38 87 1 0 0 0 0 40 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 M END 3D MOL for NP0006544 (Rhizoxin S1)RDKit 3D 91 93 0 0 0 0 0 0 0 0999 V2000 7.1760 0.3421 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.1489 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 1.4187 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 1.1448 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8457 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 0.1329 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -0.4158 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.0969 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1263 0.4670 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -1.5135 0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5511 -2.3708 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -1.6777 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9246 -1.1030 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.1826 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -1.7448 -3.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.3473 -1.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6158 -3.7073 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.4458 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.1368 -1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3204 -1.3175 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -0.2330 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 1.0780 -1.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5506 1.9977 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.7652 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5487 1.6459 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 1.6721 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 0.5404 1.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5471 0.6958 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 1.9484 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.0069 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 3.1019 3.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.4181 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -0.9674 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.6144 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.1113 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.9431 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.8219 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 1.6540 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.4375 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 1.5132 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 1.2194 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 0.9555 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 0.5850 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 1.0899 -1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.9023 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -0.1293 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -0.5370 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 1.8785 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 2.4400 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.1781 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.3628 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.7327 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.3220 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4738 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.4037 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -1.9879 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2903 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.7921 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.9125 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -2.7325 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -0.2586 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -0.7836 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.1283 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.8017 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -4.4444 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.9301 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -3.9052 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.4048 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.3249 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 -0.4162 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 1.1116 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 1.4106 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2376 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 2.9209 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 2.8831 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.8263 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 1.7580 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.6078 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -0.4590 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.6657 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 -0.1982 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0965 3.2159 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.1484 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.5298 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 -1.4738 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.6268 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7842 2.2401 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.7673 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2436 1.3671 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5085 0.5972 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 -0.4091 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 2 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 37 12 1 0 44 39 1 0 19 16 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 6 9 55 1 0 10 56 1 6 11 57 1 0 11 58 1 0 11 59 1 0 12 60 1 6 13 61 1 0 13 62 1 0 14 63 1 6 15 64 1 0 17 65 1 0 17 66 1 0 17 67 1 0 19 68 1 6 20 69 1 0 21 70 1 0 22 71 1 6 23 72 1 0 23 73 1 0 23 74 1 0 24 75 1 6 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 6 28 80 1 0 28 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 34 86 1 0 38 87 1 0 40 88 1 0 43 89 1 0 43 90 1 0 43 91 1 0 M END 3D SDF for NP0006544 (Rhizoxin S1)Mrv1652307012119063D 91 93 0 0 0 0 999 V2000 7.1760 0.3421 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.1489 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 1.4187 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 1.1448 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8457 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 0.1329 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -0.4158 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.0969 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1263 0.4670 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -1.5135 0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5511 -2.3708 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -1.6777 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9246 -1.1030 -0.8433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5904 -2.1826 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -1.7448 -3.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.3473 -1.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6158 -3.7073 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.4458 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.1368 -1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3204 -1.3175 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -0.2330 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 1.0780 -1.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5506 1.9977 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.7652 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5487 1.6459 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 1.6721 0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4818 0.5404 1.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5471 0.6958 2.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4383 1.9484 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.0069 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 3.1019 3.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.4181 2.2222 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0892 -0.9674 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.6144 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.1113 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.9431 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.8219 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 1.6540 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.4375 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 1.5132 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 1.2194 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 0.9555 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 0.5850 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 1.0899 -1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.9023 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -0.1293 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -0.5370 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 1.8785 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 2.4400 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.1781 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.3628 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.7327 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.3220 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4738 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.4037 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -1.9879 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2903 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.7921 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.9125 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -2.7325 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -0.2586 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -0.7836 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.1283 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.8017 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -4.4444 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.9301 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -3.9052 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.4048 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.3249 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 -0.4162 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 1.1116 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 1.4106 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2376 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 2.9209 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 2.8831 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.8263 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 1.7580 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.6078 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -0.4590 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.6657 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 -0.1982 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0965 3.2159 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.1484 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.5298 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 -1.4738 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.6268 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7842 2.2401 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.7673 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2436 1.3671 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5085 0.5972 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 -0.4091 -2.0557 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 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 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 0 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 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 2 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 37 12 1 0 0 0 0 44 39 1 0 0 0 0 19 16 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 6 0 0 0 9 55 1 0 0 0 0 10 56 1 6 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 6 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 6 0 0 0 15 64 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 19 68 1 6 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 6 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 6 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 6 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 38 87 1 0 0 0 0 40 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 M END > <DATABASE_ID> NP0006544 > <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])(O[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/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7-,12-8-,14-13-,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 > <INCHI_KEY> PXJPQCKYDGVLKQ-ALJWAMRLSA-N > <FORMULA> C34H47NO9 > <MOLECULAR_WEIGHT> 613.748 > <EXACT_MASS> 613.325082097 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 68.50487831379252 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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> 3.82 > <JCHEM_LOGP> 3.430385366666665 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.693261431084405 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.166171293503537 > <JCHEM_PKA_STRONGEST_BASIC> 0.5948588487087311 > <JCHEM_POLAR_SURFACE_AREA> 162.84999999999997 > <JCHEM_REFRACTIVITY> 169.15800000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.64e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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 NP0006544 (Rhizoxin S1)RDKit 3D 91 93 0 0 0 0 0 0 0 0999 V2000 7.1760 0.3421 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 1.1489 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 1.4187 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 1.1448 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.8457 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 0.1329 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -0.4158 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.0969 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1263 0.4670 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -1.5135 0.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5511 -2.3708 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -1.6777 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9246 -1.1030 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -2.1826 -1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -1.7448 -3.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.3473 -1.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6158 -3.7073 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.4458 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.1368 -1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3204 -1.3175 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -0.2330 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 1.0780 -1.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5506 1.9977 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.7652 -0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5487 1.6459 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 1.6721 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 0.5404 1.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5471 0.6958 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 1.9484 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.0069 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 3.1019 3.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 0.4181 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -0.9674 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.6144 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.1113 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -0.9431 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.8219 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 1.6540 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.4375 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 1.5132 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 1.2194 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 0.9555 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8468 0.5850 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 1.0899 -1.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.9023 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -0.1293 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -0.5370 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 1.8785 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 2.4400 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.1781 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.3628 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.7327 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -1.3220 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4738 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.4037 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -1.9879 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -3.2903 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -2.7921 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.9125 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -2.7325 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -0.2586 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -0.7836 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.1283 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.8017 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -4.4444 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -3.9301 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -3.9052 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.4048 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.3249 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 -0.4162 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 1.1116 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 1.4106 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2376 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 2.9209 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 2.8831 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.8263 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 1.7580 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.6078 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -0.4590 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5166 0.6657 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 -0.1982 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0965 3.2159 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.1484 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.5298 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 -1.4738 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.6268 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7842 2.2401 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.7673 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2436 1.3671 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5085 0.5972 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8783 -0.4091 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 2 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 37 12 1 0 44 39 1 0 19 16 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 4 49 1 0 5 50 1 0 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 6 9 55 1 0 10 56 1 6 11 57 1 0 11 58 1 0 11 59 1 0 12 60 1 6 13 61 1 0 13 62 1 0 14 63 1 6 15 64 1 0 17 65 1 0 17 66 1 0 17 67 1 0 19 68 1 6 20 69 1 0 21 70 1 0 22 71 1 6 23 72 1 0 23 73 1 0 23 74 1 0 24 75 1 6 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 6 28 80 1 0 28 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 34 86 1 0 38 87 1 0 40 88 1 0 43 89 1 0 43 90 1 0 43 91 1 0 M END PDB for NP0006544 (Rhizoxin S1)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 7.176 0.342 0.303 0.00 0.00 C+0 HETATM 2 C UNK 0 6.938 1.149 -0.916 0.00 0.00 C+0 HETATM 3 C UNK 0 5.644 1.419 -1.396 0.00 0.00 C+0 HETATM 4 C UNK 0 4.494 1.145 -1.053 0.00 0.00 C+0 HETATM 5 C UNK 0 3.210 0.846 -0.680 0.00 0.00 C+0 HETATM 6 C UNK 0 2.820 0.133 0.370 0.00 0.00 C+0 HETATM 7 C UNK 0 3.840 -0.416 1.272 0.00 0.00 C+0 HETATM 8 C UNK 0 1.388 -0.097 0.591 0.00 0.00 C+0 HETATM 9 O UNK 0 1.126 0.467 1.874 0.00 0.00 O+0 HETATM 10 C UNK 0 0.963 -1.514 0.622 0.00 0.00 C+0 HETATM 11 C UNK 0 1.551 -2.371 1.704 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.562 -1.678 0.518 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.925 -1.103 -0.843 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.590 -2.183 -1.708 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.541 -1.745 -3.019 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.045 -2.347 -1.293 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.616 -3.707 -1.082 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.362 -1.446 -0.279 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.853 -1.137 -1.547 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.320 -1.317 -1.596 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.066 -0.233 -1.724 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.477 1.078 -1.816 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.551 1.998 -2.445 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.954 1.765 -0.622 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.549 1.646 -0.450 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.683 1.672 0.648 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.482 0.540 1.560 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.547 0.696 2.663 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.438 1.948 3.403 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.726 2.007 4.431 0.00 0.00 O+0 HETATM 31 O UNK 0 -7.101 3.102 3.015 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.138 0.418 2.222 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.089 -0.967 2.816 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.965 -1.614 3.026 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.633 -1.111 2.727 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.880 -0.943 3.784 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.144 -0.822 1.494 0.00 0.00 O+0 HETATM 38 C UNK 0 8.016 1.654 -1.556 0.00 0.00 C+0 HETATM 39 C UNK 0 9.347 1.438 -1.089 0.00 0.00 C+0 HETATM 40 C UNK 0 9.867 1.513 0.184 0.00 0.00 C+0 HETATM 41 O UNK 0 11.134 1.219 0.106 0.00 0.00 O+0 HETATM 42 C UNK 0 11.479 0.956 -1.141 0.00 0.00 C+0 HETATM 43 C UNK 0 12.847 0.585 -1.586 0.00 0.00 C+0 HETATM 44 N UNK 0 10.373 1.090 -1.886 0.00 0.00 N+0 HETATM 45 H UNK 0 6.942 0.902 1.207 0.00 0.00 H+0 HETATM 46 H UNK 0 8.158 -0.129 0.282 0.00 0.00 H+0 HETATM 47 H UNK 0 6.454 -0.537 0.261 0.00 0.00 H+0 HETATM 48 H UNK 0 5.582 1.879 -2.465 0.00 0.00 H+0 HETATM 49 H UNK 0 4.134 2.440 -1.430 0.00 0.00 H+0 HETATM 50 H UNK 0 2.320 1.178 -1.291 0.00 0.00 H+0 HETATM 51 H UNK 0 4.604 0.363 1.536 0.00 0.00 H+0 HETATM 52 H UNK 0 3.426 -0.733 2.277 0.00 0.00 H+0 HETATM 53 H UNK 0 4.289 -1.322 0.833 0.00 0.00 H+0 HETATM 54 H UNK 0 0.729 0.474 -0.089 0.00 0.00 H+0 HETATM 55 H UNK 0 1.454 1.404 1.798 0.00 0.00 H+0 HETATM 56 H UNK 0 1.379 -1.988 -0.348 0.00 0.00 H+0 HETATM 57 H UNK 0 0.877 -3.290 1.781 0.00 0.00 H+0 HETATM 58 H UNK 0 2.540 -2.792 1.494 0.00 0.00 H+0 HETATM 59 H UNK 0 1.449 -1.913 2.717 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.774 -2.732 0.637 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.619 -0.259 -0.764 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.040 -0.784 -1.405 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.068 -3.128 -1.568 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.302 -0.802 -3.106 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.795 -4.444 -1.335 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.486 -3.930 -1.714 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.818 -3.905 0.015 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.363 -0.405 -2.207 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.718 -2.325 -1.524 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.158 -0.416 -1.753 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.651 1.112 -2.590 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.123 1.411 -3.184 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.251 2.238 -1.622 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.114 2.921 -2.825 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.004 2.883 -0.897 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.182 1.826 -1.374 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.767 1.758 0.436 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.458 2.608 1.250 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.712 -0.459 1.129 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.517 0.666 2.077 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.570 -0.198 3.286 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.097 3.216 3.055 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.101 1.148 3.064 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.277 0.530 1.558 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.030 -1.474 3.083 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.075 -2.627 3.485 0.00 0.00 H+0 HETATM 87 H UNK 0 7.784 2.240 -2.456 0.00 0.00 H+0 HETATM 88 H UNK 0 9.341 1.767 1.091 0.00 0.00 H+0 HETATM 89 H UNK 0 13.244 1.367 -2.295 0.00 0.00 H+0 HETATM 90 H UNK 0 13.508 0.597 -0.711 0.00 0.00 H+0 HETATM 91 H UNK 0 12.878 -0.409 -2.056 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 38 CONECT 3 2 4 48 CONECT 4 3 5 49 CONECT 5 4 6 50 CONECT 6 5 7 8 CONECT 7 6 51 52 53 CONECT 8 6 9 10 54 CONECT 9 8 55 CONECT 10 8 11 12 56 CONECT 11 10 57 58 59 CONECT 12 10 13 37 60 CONECT 13 12 14 61 62 CONECT 14 13 15 16 63 CONECT 15 14 64 CONECT 16 14 17 18 19 CONECT 17 16 65 66 67 CONECT 18 16 19 CONECT 19 18 20 16 68 CONECT 20 19 21 69 CONECT 21 20 22 70 CONECT 22 21 23 24 71 CONECT 23 22 72 73 74 CONECT 24 22 25 26 75 CONECT 25 24 76 CONECT 26 24 27 77 78 CONECT 27 26 28 32 79 CONECT 28 27 29 80 81 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 82 CONECT 32 27 33 83 84 CONECT 33 32 34 85 CONECT 34 33 35 86 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 12 CONECT 38 2 39 87 CONECT 39 38 40 44 CONECT 40 39 41 88 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 89 90 91 CONECT 44 42 39 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 4 CONECT 50 5 CONECT 51 7 CONECT 52 7 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 11 CONECT 59 11 CONECT 60 12 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 17 CONECT 66 17 CONECT 67 17 CONECT 68 19 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 26 CONECT 79 27 CONECT 80 28 CONECT 81 28 CONECT 82 31 CONECT 83 32 CONECT 84 32 CONECT 85 33 CONECT 86 34 CONECT 87 38 CONECT 88 40 CONECT 89 43 CONECT 90 43 CONECT 91 43 MASTER 0 0 0 0 0 0 0 0 91 0 186 0 END SMILES for NP0006544 (Rhizoxin S1)[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])(O[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 NP0006544 (Rhizoxin S1)InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7-,12-8-,14-13-,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 3D Structure for NP0006544 (Rhizoxin S1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C34H47NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 613.7480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 613.32508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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-[(2R,3R,4E,8E)-3-hydroxy-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 | C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8-,14-13-,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PXJPQCKYDGVLKQ-ALJWAMRLSA-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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