Showing NP-Card for Largazole (NP0007511)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:22:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Largazole | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Largazole is found in Hyrtios reticulatus and Symploca. It was first documented in 2008 (PMID: 18205365). Based on a literature review very few articles have been published on LARGAZOLE. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007511 (Largazole)Mrv1652307012119523D 83 85 0 0 0 0 999 V2000 9.6167 2.6051 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 2.1977 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0561 0.7226 0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5625 -0.1682 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0931 -0.0189 -0.8179 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2795 -0.3651 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7822 -0.2709 0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0175 -0.6179 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.0294 2.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.8322 1.4244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -2.6215 -0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6948 -1.6577 -1.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3979 -1.1880 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.0903 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.6320 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8448 0.8079 1.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6462 1.8463 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.7815 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.8324 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 3.9017 0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2104 3.8395 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 2.7982 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.7593 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 3.8735 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 4.8669 -1.4356 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 1.5165 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 0.4138 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -0.1711 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6382 0.9333 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -0.4667 -0.8523 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3360 1.0870 -1.8673 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -1.3481 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -2.0474 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.7733 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.1560 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7925 -3.2849 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0836 -4.4826 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.0141 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.0038 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -1.1752 -2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0126 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 2.6882 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 1.8254 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 3.5962 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 2.4715 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 2.7423 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 0.4862 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 0.4907 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -0.0426 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -1.2143 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 1.0471 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.6623 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -1.4210 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 0.3389 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 0.7550 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -0.9603 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -3.0256 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -3.4519 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.8062 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.2318 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.8832 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.8261 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.6901 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.1608 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 1.0166 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.8371 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.9427 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 4.9117 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 4.0002 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 1.6742 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.4885 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.4575 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -1.3264 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 -0.4371 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.8213 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6065 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -3.5270 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -4.3289 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.4188 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -4.7478 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.0236 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -3.2587 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -3.7551 -2.6396 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 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 36 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 15 1 0 0 0 0 25 21 1 0 0 0 0 31 26 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 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 6 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 6 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 24 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 6 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END 3D MOL for NP0007511 (Largazole)RDKit 3D 83 85 0 0 0 0 0 0 0 0999 V2000 9.6167 2.6051 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 2.1977 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 0.7226 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -0.1682 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -0.0189 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 -0.3651 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -0.2709 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -0.6179 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.0294 2.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.8322 1.4244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -2.6215 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -1.6577 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.1880 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.0903 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.6320 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8448 0.8079 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.8463 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.7815 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.8324 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 3.9017 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 3.8395 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 2.7982 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.7593 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 3.8735 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 4.8669 -1.4356 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 1.5165 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 0.4138 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -0.1711 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6382 0.9333 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -0.4667 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 1.0870 -1.8673 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -1.3481 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -2.0474 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.7733 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.1560 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7925 -3.2849 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0836 -4.4826 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.0141 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.0038 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -1.1752 -2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0126 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 2.6882 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 1.8254 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 3.5962 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 2.4715 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 2.7423 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 0.4862 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 0.4907 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -0.0426 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -1.2143 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 1.0471 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.6623 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -1.4210 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 0.3389 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 0.7550 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -0.9603 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -3.0256 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -3.4519 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.8062 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.2318 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.8832 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.8261 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.6901 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.1608 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 1.0166 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.8371 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.9427 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 4.9117 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 4.0002 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 1.6742 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.4885 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.4575 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -1.3264 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 -0.4371 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.8213 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6065 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -3.5270 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -4.3289 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.4188 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -4.7478 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.0236 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -3.2587 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -3.7551 -2.6396 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 28 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 39 40 2 0 39 41 1 0 41 15 1 0 25 21 1 0 31 26 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 14 62 1 0 15 63 1 6 16 64 1 0 16 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 24 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 34 75 1 0 35 76 1 1 36 77 1 6 37 78 1 0 37 79 1 0 37 80 1 0 38 81 1 0 38 82 1 0 38 83 1 0 M END 3D SDF for NP0007511 (Largazole)Mrv1652307012119523D 83 85 0 0 0 0 999 V2000 9.6167 2.6051 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 2.1977 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0561 0.7226 0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5625 -0.1682 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0931 -0.0189 -0.8179 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2795 -0.3651 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7822 -0.2709 0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0175 -0.6179 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.0294 2.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.8322 1.4244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -2.6215 -0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6948 -1.6577 -1.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3979 -1.1880 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.0903 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.6320 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8448 0.8079 1.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6462 1.8463 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.7815 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.8324 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 3.9017 0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2104 3.8395 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 2.7982 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.7593 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 3.8735 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 4.8669 -1.4356 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 1.5165 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 0.4138 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -0.1711 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6382 0.9333 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -0.4667 -0.8523 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3360 1.0870 -1.8673 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -1.3481 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -2.0474 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.7733 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.1560 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7925 -3.2849 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0836 -4.4826 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.0141 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.0038 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -1.1752 -2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0126 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 2.6882 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 1.8254 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 3.5962 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 2.4715 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 2.7423 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 0.4862 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 0.4907 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -0.0426 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -1.2143 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 1.0471 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.6623 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -1.4210 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 0.3389 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 0.7550 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -0.9603 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -3.0256 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -3.4519 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.8062 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.2318 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.8832 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.8261 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.6901 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.1608 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 1.0166 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.8371 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.9427 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 4.9117 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 4.0002 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 1.6742 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.4885 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.4575 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -1.3264 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 -0.4371 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.8213 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6065 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -3.5270 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -4.3289 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.4188 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -4.7478 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.0236 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -3.2587 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -3.7551 -2.6396 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 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 36 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 15 1 0 0 0 0 25 21 1 0 0 0 0 31 26 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 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 6 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 6 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 24 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 1 0 0 0 36 77 1 6 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END > <DATABASE_ID> NP0007511 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]2(N=C(SC2([H])[H])C2=C([H])SC(=N2)C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1 > <INCHI_KEY> AXESYCSCGBQJBL-SZPBEECKSA-N > <FORMULA> C29H42N4O5S3 > <MOLECULAR_WEIGHT> 622.86 > <EXACT_MASS> 622.23173399 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 66.79137924904128 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R,8S,11S)-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione > <ALOGPS_LOGP> 4.89 > <JCHEM_LOGP> 5.157719677666668 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.61945257233392 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.360528362341304 > <JCHEM_PKA_STRONGEST_BASIC> 1.0564467816063252 > <JCHEM_POLAR_SURFACE_AREA> 126.82000000000001 > <JCHEM_REFRACTIVITY> 165.55760000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.15e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,8S,11S)-8-isopropyl-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007511 (Largazole)RDKit 3D 83 85 0 0 0 0 0 0 0 0999 V2000 9.6167 2.6051 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 2.1977 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 0.7226 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -0.1682 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -0.0189 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 -0.3651 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -0.2709 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -0.6179 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.0294 2.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.8322 1.4244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -2.6215 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -1.6577 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.1880 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.0903 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.6320 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8448 0.8079 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.8463 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.7815 3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.8324 1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 3.9017 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 3.8395 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 2.7982 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.7593 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 3.8735 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 4.8669 -1.4356 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 1.5165 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 0.4138 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -0.1711 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6382 0.9333 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -0.4667 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 1.0870 -1.8673 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -1.3481 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -2.0474 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.7733 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.1560 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7925 -3.2849 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0836 -4.4826 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.0141 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.0038 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -1.1752 -2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0126 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 2.6882 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 1.8254 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 3.5962 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 2.4715 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 2.7423 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 0.4862 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 0.4907 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -0.0426 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -1.2143 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 1.0471 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.6623 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -1.4210 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 0.3389 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 0.7550 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -0.9603 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -3.0256 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -3.4519 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.8062 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.2318 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.8832 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.8261 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.6901 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.1608 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 1.0166 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.8371 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.9427 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 4.9117 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 4.0002 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 1.6742 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.4885 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 1.4575 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -1.3264 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 -0.4371 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.8213 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6065 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -3.5270 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -4.3289 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.4188 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -4.7478 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.0236 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -3.2587 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -3.7551 -2.6396 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 28 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 39 40 2 0 39 41 1 0 41 15 1 0 25 21 1 0 31 26 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 14 62 1 0 15 63 1 6 16 64 1 0 16 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 24 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 34 75 1 0 35 76 1 1 36 77 1 6 37 78 1 0 37 79 1 0 37 80 1 0 38 81 1 0 38 82 1 0 38 83 1 0 M END PDB for NP0007511 (Largazole)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 9.617 2.605 -0.992 0.00 0.00 C+0 HETATM 2 C UNK 0 8.870 2.198 0.259 0.00 0.00 C+0 HETATM 3 C UNK 0 9.056 0.723 0.561 0.00 0.00 C+0 HETATM 4 C UNK 0 8.563 -0.168 -0.536 0.00 0.00 C+0 HETATM 5 C UNK 0 7.093 -0.019 -0.818 0.00 0.00 C+0 HETATM 6 C UNK 0 6.279 -0.365 0.409 0.00 0.00 C+0 HETATM 7 C UNK 0 4.782 -0.271 0.142 0.00 0.00 C+0 HETATM 8 C UNK 0 4.018 -0.618 1.367 0.00 0.00 C+0 HETATM 9 O UNK 0 4.288 -0.029 2.417 0.00 0.00 O+0 HETATM 10 S UNK 0 2.740 -1.832 1.424 0.00 0.00 S+0 HETATM 11 C UNK 0 2.376 -2.622 -0.136 0.00 0.00 C+0 HETATM 12 C UNK 0 1.695 -1.658 -1.090 0.00 0.00 C+0 HETATM 13 C UNK 0 0.398 -1.188 -0.538 0.00 0.00 C+0 HETATM 14 C UNK 0 0.205 0.090 -0.323 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.084 0.632 0.235 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.845 0.808 1.700 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.646 1.846 2.375 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.527 1.782 3.658 0.00 0.00 O+0 HETATM 19 N UNK 0 -2.466 2.832 1.861 0.00 0.00 N+0 HETATM 20 C UNK 0 -2.171 3.902 0.932 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.210 3.840 -0.170 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.993 2.798 -0.318 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.885 2.759 -1.267 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.948 3.874 -2.094 0.00 0.00 C+0 HETATM 25 S UNK 0 -3.727 4.867 -1.436 0.00 0.00 S+0 HETATM 26 C UNK 0 -5.696 1.517 -1.312 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.215 0.414 -0.873 0.00 0.00 N+0 HETATM 28 C UNK 0 -6.190 -0.171 0.001 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.638 0.933 0.958 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.435 -0.467 -0.852 0.00 0.00 C+0 HETATM 31 S UNK 0 -7.336 1.087 -1.867 0.00 0.00 S+0 HETATM 32 C UNK 0 -5.699 -1.348 0.740 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.642 -2.047 1.262 0.00 0.00 O+0 HETATM 34 N UNK 0 -4.371 -1.773 0.931 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.389 -2.156 -0.027 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.793 -3.285 -0.946 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.084 -4.483 -0.067 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.983 -3.014 -1.785 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.758 -1.004 -0.773 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.825 -1.175 -2.057 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.227 0.013 -0.119 0.00 0.00 O+0 HETATM 42 H UNK 0 8.902 2.688 -1.834 0.00 0.00 H+0 HETATM 43 H UNK 0 10.390 1.825 -1.180 0.00 0.00 H+0 HETATM 44 H UNK 0 10.076 3.596 -0.802 0.00 0.00 H+0 HETATM 45 H UNK 0 7.805 2.471 0.210 0.00 0.00 H+0 HETATM 46 H UNK 0 9.317 2.742 1.121 0.00 0.00 H+0 HETATM 47 H UNK 0 10.142 0.486 0.701 0.00 0.00 H+0 HETATM 48 H UNK 0 8.521 0.491 1.489 0.00 0.00 H+0 HETATM 49 H UNK 0 9.133 -0.043 -1.483 0.00 0.00 H+0 HETATM 50 H UNK 0 8.772 -1.214 -0.220 0.00 0.00 H+0 HETATM 51 H UNK 0 6.940 1.047 -1.092 0.00 0.00 H+0 HETATM 52 H UNK 0 6.793 -0.662 -1.667 0.00 0.00 H+0 HETATM 53 H UNK 0 6.551 -1.421 0.679 0.00 0.00 H+0 HETATM 54 H UNK 0 6.517 0.339 1.234 0.00 0.00 H+0 HETATM 55 H UNK 0 4.561 0.755 -0.193 0.00 0.00 H+0 HETATM 56 H UNK 0 4.588 -0.960 -0.701 0.00 0.00 H+0 HETATM 57 H UNK 0 3.273 -3.026 -0.648 0.00 0.00 H+0 HETATM 58 H UNK 0 1.665 -3.452 0.051 0.00 0.00 H+0 HETATM 59 H UNK 0 2.309 -0.806 -1.389 0.00 0.00 H+0 HETATM 60 H UNK 0 1.426 -2.232 -2.022 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.394 -1.883 -0.307 0.00 0.00 H+0 HETATM 62 H UNK 0 0.998 0.826 -0.548 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.121 1.690 -0.186 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.060 -0.161 2.207 0.00 0.00 H+0 HETATM 65 H UNK 0 0.227 1.017 1.869 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.487 2.837 2.184 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.166 3.943 0.541 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.353 4.912 1.411 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.646 4.000 -2.941 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.173 1.674 0.325 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.321 0.489 1.676 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.754 1.458 1.395 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.318 -1.326 -1.502 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.355 -0.437 -0.259 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.057 -1.821 1.964 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.496 -2.607 0.516 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.912 -3.527 -1.573 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.794 -4.329 0.974 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.596 -5.419 -0.440 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.178 -4.748 -0.050 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.022 -2.024 -2.246 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.931 -3.259 -1.229 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.967 -3.755 -2.640 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 45 46 CONECT 3 2 4 47 48 CONECT 4 3 5 49 50 CONECT 5 4 6 51 52 CONECT 6 5 7 53 54 CONECT 7 6 8 55 56 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 57 58 CONECT 12 11 13 59 60 CONECT 13 12 14 61 CONECT 14 13 15 62 CONECT 15 14 16 41 63 CONECT 16 15 17 64 65 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 66 CONECT 20 19 21 67 68 CONECT 21 20 22 25 CONECT 22 21 23 CONECT 23 22 24 26 CONECT 24 23 25 69 CONECT 25 24 21 CONECT 26 23 27 31 CONECT 27 26 28 CONECT 28 27 29 30 32 CONECT 29 28 70 71 72 CONECT 30 28 31 73 74 CONECT 31 30 26 CONECT 32 28 33 34 CONECT 33 32 CONECT 34 32 35 75 CONECT 35 34 36 39 76 CONECT 36 35 37 38 77 CONECT 37 36 78 79 80 CONECT 38 36 81 82 83 CONECT 39 35 40 41 CONECT 40 39 CONECT 41 39 15 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 2 CONECT 47 3 CONECT 48 3 CONECT 49 4 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 7 CONECT 56 7 CONECT 57 11 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 13 CONECT 62 14 CONECT 63 15 CONECT 64 16 CONECT 65 16 CONECT 66 19 CONECT 67 20 CONECT 68 20 CONECT 69 24 CONECT 70 29 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 37 CONECT 80 37 CONECT 81 38 CONECT 82 38 CONECT 83 38 MASTER 0 0 0 0 0 0 0 0 83 0 170 0 END SMILES for NP0007511 (Largazole)[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]2(N=C(SC2([H])[H])C2=C([H])SC(=N2)C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0007511 (Largazole)InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1 3D Structure for NP0007511 (Largazole) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42N4O5S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 622.8600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 622.23173 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R,8S,11S)-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R,8S,11S)-8-isopropyl-5-methyl-11-[(1E)-4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),16(19)-triene-6,9,13-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCC2=NC(=CS2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AXESYCSCGBQJBL-SZPBEECKSA-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 | NPA018921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24747365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 24757913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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