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Showing NP-Card for NX-Triostin A (NP0021725)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:00:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | NX-Triostin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | NX-Triostin A is found in Streptomyces sp. It was first documented in 1968 (PMID: 5708318). Based on a literature review very few articles have been published on NX-Triostin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021725 (NX-Triostin A)Mrv1652307042108013D 139144 0 0 0 0 999 V2000 3.3968 2.6763 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 2.5962 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4171 1.2684 -1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.0884 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -0.9718 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1329 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2112 -0.6598 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.0247 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 1.1066 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -0.4252 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -1.5748 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -1.9835 -1.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -1.2226 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4922 -1.6504 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6132 -0.8951 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 0.2812 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 0.7182 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 -0.0428 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 0.3403 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -1.1128 1.0991 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8554 -1.1601 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.2457 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.4339 -0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.2831 1.6992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1835 -4.4953 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0492 -4.9855 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -5.6359 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -2.7671 2.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -3.5287 4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.6806 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -0.8309 4.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -1.2525 2.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7037 -0.2385 1.8263 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2279 1.3467 2.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.8892 1.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.1917 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1822 3.2917 -1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4662 4.5208 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 5.1254 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 5.0485 -1.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 6.5260 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 4.3166 -1.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1307 5.2018 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9837 5.8982 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 4.2944 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 3.2233 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 3.5960 -3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.8967 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 1.3153 -0.8664 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0963 -0.1278 -1.2562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1666 -0.5493 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 -0.6735 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 -0.3820 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6418 -1.0889 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -1.4648 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -1.8425 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9419 -1.8623 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1126 -2.2387 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3266 -2.2481 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3632 -1.8713 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 -1.4962 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9767 -1.4855 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8533 -1.1168 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.9988 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -1.0363 -2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8237 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -2.8333 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0521 -3.4207 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.5596 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.5688 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.2998 2.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -3.1740 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 3.5950 -2.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.9623 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 3.6300 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 4.7458 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.8077 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.5955 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.9505 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 2.7968 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.2267 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.7724 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -1.5326 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -2.2054 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -2.5727 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -1.2449 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2961 0.9019 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 1.6423 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 1.2708 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -0.8020 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -2.0718 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -3.6600 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -4.2903 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -4.9244 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -4.3636 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -6.0205 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -5.7055 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -6.5884 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -5.7320 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.8357 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -4.3234 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.9246 3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -0.6737 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.0234 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.3090 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.5248 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.4953 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 2.9496 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 6.9634 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 6.8524 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 6.9424 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 3.8545 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 5.8991 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 5.9072 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 5.4574 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 6.9402 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 3.3922 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 4.0098 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 4.8629 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.2474 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 1.8353 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.0318 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -0.7836 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 -1.4492 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0724 -2.5294 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2344 -2.5417 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3062 -1.8615 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1831 -1.1945 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -1.6924 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -3.7367 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 -3.1538 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -4.5286 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 -3.1360 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -2.6559 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -4.0915 3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -3.5459 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 3.0580 -4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 4.3592 -3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 4.7667 -3.7844 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 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 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 50 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 37 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 2 1 0 0 0 0 19 10 1 0 0 0 0 71 32 1 0 0 0 0 18 13 1 0 0 0 0 63 54 1 0 0 0 0 62 57 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 2 80 1 1 0 0 0 3 81 1 0 0 0 0 6 82 1 1 0 0 0 7 83 1 0 0 0 0 11 84 1 0 0 0 0 14 85 1 0 0 0 0 15 86 1 0 0 0 0 16 87 1 0 0 0 0 17 88 1 0 0 0 0 19 89 1 0 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 24 92 1 1 0 0 0 25 93 1 6 0 0 0 26 94 1 0 0 0 0 26 95 1 0 0 0 0 26 96 1 0 0 0 0 27 97 1 0 0 0 0 27 98 1 0 0 0 0 27 99 1 0 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 32103 1 1 0 0 0 33104 1 0 0 0 0 33105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 6 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 1 0 0 0 43113 1 1 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 50122 1 6 0 0 0 51123 1 0 0 0 0 55124 1 0 0 0 0 58125 1 0 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 61128 1 0 0 0 0 66129 1 0 0 0 0 67130 1 1 0 0 0 68131 1 0 0 0 0 68132 1 0 0 0 0 68133 1 0 0 0 0 72134 1 0 0 0 0 72135 1 0 0 0 0 72136 1 0 0 0 0 74137 1 0 0 0 0 74138 1 0 0 0 0 74139 1 0 0 0 0 M END 3D MOL for NP0021725 (NX-Triostin A)RDKit 3D 139144 0 0 0 0 0 0 0 0999 V2000 3.3968 2.6763 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 2.5962 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4171 1.2684 -1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.0884 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -0.9718 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1329 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2112 -0.6598 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.0247 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 1.1066 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -0.4252 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -1.5748 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -1.9835 -1.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -1.2226 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4922 -1.6504 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6132 -0.8951 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 0.2812 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 0.7182 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 -0.0428 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 0.3403 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -1.1128 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.1601 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.2457 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.4339 -0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.2831 1.6992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1835 -4.4953 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0492 -4.9855 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -5.6359 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -2.7671 2.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -3.5287 4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.6806 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -0.8309 4.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -1.2525 2.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7037 -0.2385 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.3467 2.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.8892 1.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.1917 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 3.2917 -1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4662 4.5208 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 5.1254 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 5.0485 -1.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 6.5260 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 4.3166 -1.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1307 5.2018 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9837 5.8982 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 4.2944 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 3.2233 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 3.5960 -3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.8967 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 1.3153 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -0.1278 -1.2562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1666 -0.5493 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 -0.6735 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 -0.3820 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6418 -1.0889 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -1.4648 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -1.8425 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9419 -1.8623 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1126 -2.2387 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3266 -2.2481 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3632 -1.8713 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 -1.4962 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9767 -1.4855 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8533 -1.1168 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.9988 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -1.0363 -2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8237 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -2.8333 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0521 -3.4207 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.5596 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.5688 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.2998 2.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -3.1740 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 3.5950 -2.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.9623 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 3.6300 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 4.7458 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.8077 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.5955 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.9505 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 2.7968 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.2267 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.7724 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -1.5326 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -2.2054 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -2.5727 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -1.2449 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2961 0.9019 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 1.6423 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 1.2708 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -0.8020 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -2.0718 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -3.6600 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -4.2903 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -4.9244 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -4.3636 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -6.0205 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -5.7055 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -6.5884 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -5.7320 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.8357 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -4.3234 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.9246 3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -0.6737 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.0234 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.3090 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.5248 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.4953 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 2.9496 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 6.9634 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 6.8524 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 6.9424 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 3.8545 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 5.8991 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 5.9072 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 5.4574 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 6.9402 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 3.3922 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 4.0098 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 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-3.7844 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 50 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 37 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 2 1 0 19 10 1 0 71 32 1 0 18 13 1 0 63 54 1 0 62 57 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 1 3 81 1 0 6 82 1 1 7 83 1 0 11 84 1 0 14 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 1 25 93 1 6 26 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 27 99 1 0 29100 1 0 29101 1 0 29102 1 0 32103 1 1 33104 1 0 33105 1 0 36106 1 0 36107 1 0 37108 1 6 41109 1 0 41110 1 0 41111 1 0 42112 1 1 43113 1 1 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 49120 1 0 49121 1 0 50122 1 6 51123 1 0 55124 1 0 58125 1 0 59126 1 0 60127 1 0 61128 1 0 66129 1 0 67130 1 1 68131 1 0 68132 1 0 68133 1 0 72134 1 0 72135 1 0 72136 1 0 74137 1 0 74138 1 0 74139 1 0 M END 3D SDF for NP0021725 (NX-Triostin A)Mrv1652307042108013D 139144 0 0 0 0 999 V2000 3.3968 2.6763 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 2.5962 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4171 1.2684 -1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.0884 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -0.9718 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1329 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2112 -0.6598 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.0247 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 1.1066 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -0.4252 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -1.5748 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -1.9835 -1.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -1.2226 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4922 -1.6504 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6132 -0.8951 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 0.2812 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 0.7182 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 -0.0428 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 0.3403 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -1.1128 1.0991 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8554 -1.1601 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.2457 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.4339 -0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.2831 1.6992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1835 -4.4953 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0492 -4.9855 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -5.6359 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -2.7671 2.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -3.5287 4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.6806 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -0.8309 4.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -1.2525 2.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7037 -0.2385 1.8263 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2279 1.3467 2.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.8892 1.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.1917 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1822 3.2917 -1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4662 4.5208 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 5.1254 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 5.0485 -1.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 6.5260 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 4.3166 -1.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1307 5.2018 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9837 5.8982 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 4.2944 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 3.2233 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 3.5960 -3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.8967 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 1.3153 -0.8664 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0963 -0.1278 -1.2562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1666 -0.5493 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 -0.6735 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 -0.3820 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6418 -1.0889 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -1.4648 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -1.8425 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9419 -1.8623 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1126 -2.2387 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3266 -2.2481 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3632 -1.8713 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 -1.4962 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9767 -1.4855 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8533 -1.1168 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.9988 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -1.0363 -2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8237 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -2.8333 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0521 -3.4207 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.5596 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.5688 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.2998 2.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -3.1740 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 3.5950 -2.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.9623 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 3.6300 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 4.7458 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.8077 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.5955 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.9505 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 2.7968 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.2267 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.7724 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -1.5326 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -2.2054 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -2.5727 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -1.2449 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2961 0.9019 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 1.6423 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 1.2708 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -0.8020 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -2.0718 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -3.6600 1.8135 H 0 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5.8991 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 5.9072 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 5.4574 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 6.9402 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 3.3922 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 4.0098 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 4.8629 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.2474 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 1.8353 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.0318 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -0.7836 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 -1.4492 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0724 -2.5294 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2344 -2.5417 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3062 -1.8615 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1831 -1.1945 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -1.6924 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -3.7367 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 -3.1538 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -4.5286 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 -3.1360 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1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 50 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 37 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 2 1 0 0 0 0 19 10 1 0 0 0 0 71 32 1 0 0 0 0 18 13 1 0 0 0 0 63 54 1 0 0 0 0 62 57 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 2 80 1 1 0 0 0 3 81 1 0 0 0 0 6 82 1 1 0 0 0 7 83 1 0 0 0 0 11 84 1 0 0 0 0 14 85 1 0 0 0 0 15 86 1 0 0 0 0 16 87 1 0 0 0 0 17 88 1 0 0 0 0 19 89 1 0 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 24 92 1 1 0 0 0 25 93 1 6 0 0 0 26 94 1 0 0 0 0 26 95 1 0 0 0 0 26 96 1 0 0 0 0 27 97 1 0 0 0 0 27 98 1 0 0 0 0 27 99 1 0 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 32103 1 1 0 0 0 33104 1 0 0 0 0 33105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 6 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42112 1 1 0 0 0 43113 1 1 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 50122 1 6 0 0 0 51123 1 0 0 0 0 55124 1 0 0 0 0 58125 1 0 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 61128 1 0 0 0 0 66129 1 0 0 0 0 67130 1 1 0 0 0 68131 1 0 0 0 0 68132 1 0 0 0 0 68133 1 0 0 0 0 72134 1 0 0 0 0 72135 1 0 0 0 0 72136 1 0 0 0 0 74137 1 0 0 0 0 74138 1 0 0 0 0 74139 1 0 0 0 0 M END > <DATABASE_ID> NP0021725 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=C3[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C51H63N11O12S2/c1-26(2)40-50(71)73-22-36(57-42(63)31-19-30-15-11-12-16-32(30)52-20-31)44(65)54-28(5)46(67)59(7)38-24-75-76-25-39(48(69)61(40)9)60(8)47(68)29(6)55-45(66)37(23-74-51(72)41(27(3)4)62(10)49(38)70)58-43(64)35-21-53-33-17-13-14-18-34(33)56-35/h11-21,26-29,36-41H,22-25H2,1-10H3,(H,54,65)(H,55,66)(H,57,63)(H,58,64)/t28-,29-,36-,37+,38+,39-,40+,41+/m1/s1 > <INCHI_KEY> JRJXDTPAUFKSAL-UHFFFAOYSA-N > <FORMULA> C51H63N11O12S2 > <MOLECULAR_WEIGHT> 1086.25 > <EXACT_MASS> 1085.409908861 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 113.55250077398898 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1S,4R,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide > <ALOGPS_LOGP> 2.67 > <JCHEM_LOGP> 0.5281984943333353 > <ALOGPS_LOGS> -5.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.263152468472244 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.658735593892699 > <JCHEM_PKA_STRONGEST_BASIC> 3.020888513323318 > <JCHEM_POLAR_SURFACE_AREA> 288.91 > <JCHEM_REFRACTIVITY> 277.5075000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.46e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1S,4R,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021725 (NX-Triostin A)RDKit 3D 139144 0 0 0 0 0 0 0 0999 V2000 3.3968 2.6763 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 2.5962 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4171 1.2684 -1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.0884 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -0.9718 -1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1329 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2112 -0.6598 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.0247 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 1.1066 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -0.4252 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -1.5748 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -1.9835 -1.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -1.2226 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4922 -1.6504 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6132 -0.8951 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 0.2812 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 0.7182 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 -0.0428 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 0.3403 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -1.1128 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.1601 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.2457 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.4339 -0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.2831 1.6992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1835 -4.4953 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0492 -4.9855 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -5.6359 2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -2.7671 2.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -3.5287 4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.6806 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -0.8309 4.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -1.2525 2.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7037 -0.2385 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.3467 2.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 2.8892 1.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.1917 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 3.2917 -1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4662 4.5208 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 5.1254 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 5.0485 -1.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 6.5260 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 4.3166 -1.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1307 5.2018 -1.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9837 5.8982 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 4.2944 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 3.2233 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 3.5960 -3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.8967 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 1.3153 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -0.1278 -1.2562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1666 -0.5493 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5043 -0.6735 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 -0.3820 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6418 -1.0889 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 -1.4648 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -1.8425 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9419 -1.8623 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1126 -2.2387 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3266 -2.2481 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3632 -1.8713 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 -1.4962 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9767 -1.4855 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8533 -1.1168 -0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.9988 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -1.0363 -2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8237 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -2.8333 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0521 -3.4207 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.5596 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -2.5688 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.2998 2.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -3.1740 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 3.5950 -2.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.9623 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 3.6300 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 4.7458 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.8077 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.5955 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.9505 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 2.7968 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.2267 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.7724 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -1.5326 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -2.2054 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -2.5727 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -1.2449 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2961 0.9019 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 1.6423 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 1.2708 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -0.8020 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -2.0718 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -3.6600 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -4.2903 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -4.9244 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -4.3636 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -6.0205 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -5.7055 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -6.5884 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -5.7320 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.8357 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -4.3234 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.9246 3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -0.6737 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.0234 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.3090 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.5248 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.4953 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 2.9496 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 6.9634 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 6.8524 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 6.9424 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 3.8545 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 5.8991 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 5.9072 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 5.4574 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 6.9402 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 3.3922 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 4.0098 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 4.8629 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.2474 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 1.8353 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.0318 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -0.7836 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 -1.4492 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0724 -2.5294 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2344 -2.5417 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3062 -1.8615 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1831 -1.1945 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -1.6924 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -3.7367 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 -3.1538 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 -4.5286 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 -3.1360 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -2.6559 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -4.0915 3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -3.5459 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 3.0580 -4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 4.3592 -3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 4.7667 -3.7844 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 50 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 37 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 2 1 0 19 10 1 0 71 32 1 0 18 13 1 0 63 54 1 0 62 57 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 1 3 81 1 0 6 82 1 1 7 83 1 0 11 84 1 0 14 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 1 25 93 1 6 26 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 27 99 1 0 29100 1 0 29101 1 0 29102 1 0 32103 1 1 33104 1 0 33105 1 0 36106 1 0 36107 1 0 37108 1 6 41109 1 0 41110 1 0 41111 1 0 42112 1 1 43113 1 1 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 49120 1 0 49121 1 0 50122 1 6 51123 1 0 55124 1 0 58125 1 0 59126 1 0 60127 1 0 61128 1 0 66129 1 0 67130 1 1 68131 1 0 68132 1 0 68133 1 0 72134 1 0 72135 1 0 72136 1 0 74137 1 0 74138 1 0 74139 1 0 M END PDB for NP0021725 (NX-Triostin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.397 2.676 0.619 0.00 0.00 C+0 HETATM 2 C UNK 0 3.534 2.596 -0.869 0.00 0.00 C+0 HETATM 3 N UNK 0 3.417 1.268 -1.431 0.00 0.00 N+0 HETATM 4 C UNK 0 4.024 0.088 -1.027 0.00 0.00 C+0 HETATM 5 O UNK 0 3.817 -0.972 -1.722 0.00 0.00 O+0 HETATM 6 C UNK 0 4.916 -0.133 0.139 0.00 0.00 C+0 HETATM 7 N UNK 0 6.211 -0.660 -0.306 0.00 0.00 N+0 HETATM 8 C UNK 0 7.411 0.025 -0.001 0.00 0.00 C+0 HETATM 9 O UNK 0 7.293 1.107 0.675 0.00 0.00 O+0 HETATM 10 C UNK 0 8.723 -0.425 -0.405 0.00 0.00 C+0 HETATM 11 C UNK 0 8.920 -1.575 -1.100 0.00 0.00 C+0 HETATM 12 N UNK 0 10.169 -1.984 -1.480 0.00 0.00 N+0 HETATM 13 C UNK 0 11.231 -1.223 -1.155 0.00 0.00 C+0 HETATM 14 C UNK 0 12.492 -1.650 -1.548 0.00 0.00 C+0 HETATM 15 C UNK 0 13.613 -0.895 -1.234 0.00 0.00 C+0 HETATM 16 C UNK 0 13.456 0.281 -0.528 0.00 0.00 C+0 HETATM 17 C UNK 0 12.208 0.718 -0.131 0.00 0.00 C+0 HETATM 18 C UNK 0 11.094 -0.043 -0.449 0.00 0.00 C+0 HETATM 19 C UNK 0 9.823 0.340 -0.082 0.00 0.00 C+0 HETATM 20 C UNK 0 4.233 -1.113 1.099 0.00 0.00 C+0 HETATM 21 O UNK 0 2.855 -1.160 0.880 0.00 0.00 O+0 HETATM 22 C UNK 0 2.056 -2.246 0.643 0.00 0.00 C+0 HETATM 23 O UNK 0 1.418 -2.434 -0.431 0.00 0.00 O+0 HETATM 24 C UNK 0 1.912 -3.283 1.699 0.00 0.00 C+0 HETATM 25 C UNK 0 1.184 -4.495 1.174 0.00 0.00 C+0 HETATM 26 C UNK 0 2.049 -4.986 -0.009 0.00 0.00 C+0 HETATM 27 C UNK 0 1.184 -5.636 2.148 0.00 0.00 C+0 HETATM 28 N UNK 0 1.432 -2.767 2.957 0.00 0.00 N+0 HETATM 29 C UNK 0 1.941 -3.529 4.131 0.00 0.00 C+0 HETATM 30 C UNK 0 0.622 -1.681 3.256 0.00 0.00 C+0 HETATM 31 O UNK 0 1.202 -0.831 4.086 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.726 -1.252 2.869 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.704 -0.239 1.826 0.00 0.00 C+0 HETATM 34 S UNK 0 -0.228 1.347 2.653 0.00 0.00 S+0 HETATM 35 S UNK 0 -0.074 2.889 1.213 0.00 0.00 S+0 HETATM 36 C UNK 0 0.151 2.192 -0.464 0.00 0.00 C+0 HETATM 37 C UNK 0 0.182 3.292 -1.443 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.466 4.521 -0.898 0.00 0.00 C+0 HETATM 39 O UNK 0 0.318 5.125 -0.069 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.731 5.048 -1.165 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.744 6.526 -1.304 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.963 4.317 -1.278 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.131 5.202 -1.661 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.984 5.898 -2.971 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.352 4.294 -1.785 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.970 3.223 -2.276 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.845 3.596 -3.495 0.00 0.00 O+0 HETATM 48 O UNK 0 -3.102 1.897 -1.933 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.754 1.315 -0.866 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.096 -0.128 -1.256 0.00 0.00 C+0 HETATM 51 N UNK 0 -5.167 -0.549 -0.420 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.504 -0.674 -0.916 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.675 -0.382 -2.153 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.642 -1.089 -0.151 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.613 -1.465 1.167 0.00 0.00 C+0 HETATM 56 N UNK 0 -8.743 -1.843 1.829 0.00 0.00 N+0 HETATM 57 C UNK 0 -9.942 -1.862 1.213 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.113 -2.239 1.857 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.327 -2.248 1.207 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.363 -1.871 -0.118 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.196 -1.496 -0.760 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.977 -1.486 -0.111 0.00 0.00 C+0 HETATM 63 N UNK 0 -8.853 -1.117 -0.746 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.952 -0.999 -1.423 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.460 -1.036 -2.631 0.00 0.00 O+0 HETATM 66 N UNK 0 -2.256 -1.824 -0.524 0.00 0.00 N+0 HETATM 67 C UNK 0 -2.688 -2.833 0.373 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.052 -3.421 -0.054 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.688 -2.560 1.817 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.905 -2.569 2.308 0.00 0.00 O+0 HETATM 71 N UNK 0 -1.726 -2.300 2.770 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.656 -3.174 3.972 0.00 0.00 C+0 HETATM 73 N UNK 0 1.440 3.595 -2.088 0.00 0.00 N+0 HETATM 74 C UNK 0 1.336 3.962 -3.534 0.00 0.00 C+0 HETATM 75 C UNK 0 2.736 3.630 -1.575 0.00 0.00 C+0 HETATM 76 O UNK 0 3.395 4.746 -1.718 0.00 0.00 O+0 HETATM 77 H UNK 0 2.994 1.808 1.123 0.00 0.00 H+0 HETATM 78 H UNK 0 2.763 3.595 0.815 0.00 0.00 H+0 HETATM 79 H UNK 0 4.361 2.950 1.143 0.00 0.00 H+0 HETATM 80 H UNK 0 4.649 2.797 -1.045 0.00 0.00 H+0 HETATM 81 H UNK 0 2.763 1.227 -2.276 0.00 0.00 H+0 HETATM 82 H UNK 0 5.127 0.772 0.702 0.00 0.00 H+0 HETATM 83 H UNK 0 6.254 -1.533 -0.844 0.00 0.00 H+0 HETATM 84 H UNK 0 8.080 -2.205 -1.373 0.00 0.00 H+0 HETATM 85 H UNK 0 12.645 -2.573 -2.104 0.00 0.00 H+0 HETATM 86 H UNK 0 14.585 -1.245 -1.548 0.00 0.00 H+0 HETATM 87 H UNK 0 14.296 0.902 -0.261 0.00 0.00 H+0 HETATM 88 H UNK 0 12.073 1.642 0.424 0.00 0.00 H+0 HETATM 89 H UNK 0 9.690 1.271 0.477 0.00 0.00 H+0 HETATM 90 H UNK 0 4.478 -0.802 2.160 0.00 0.00 H+0 HETATM 91 H UNK 0 4.736 -2.072 0.958 0.00 0.00 H+0 HETATM 92 H UNK 0 2.982 -3.660 1.813 0.00 0.00 H+0 HETATM 93 H UNK 0 0.176 -4.290 0.831 0.00 0.00 H+0 HETATM 94 H UNK 0 1.428 -4.924 -0.925 0.00 0.00 H+0 HETATM 95 H UNK 0 2.929 -4.364 -0.174 0.00 0.00 H+0 HETATM 96 H UNK 0 2.392 -6.021 0.128 0.00 0.00 H+0 HETATM 97 H UNK 0 0.293 -5.705 2.780 0.00 0.00 H+0 HETATM 98 H UNK 0 1.159 -6.588 1.517 0.00 0.00 H+0 HETATM 99 H UNK 0 2.151 -5.732 2.686 0.00 0.00 H+0 HETATM 100 H UNK 0 2.081 -2.836 5.013 0.00 0.00 H+0 HETATM 101 H UNK 0 1.278 -4.323 4.437 0.00 0.00 H+0 HETATM 102 H UNK 0 2.954 -3.925 3.952 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.135 -0.674 3.797 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.750 0.023 1.468 0.00 0.00 H+0 HETATM 105 H UNK 0 0.004 -0.309 1.009 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.767 1.525 -0.575 0.00 0.00 H+0 HETATM 107 H UNK 0 0.969 1.495 -0.411 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.525 2.950 -2.270 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.721 6.963 -1.162 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.198 6.852 -2.208 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.116 6.942 -0.454 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.268 3.854 -0.307 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.407 5.899 -0.817 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.992 5.907 -3.416 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.654 5.457 -3.772 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.404 6.940 -2.856 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.106 3.392 -2.372 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.629 4.010 -0.738 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.179 4.863 -2.233 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.063 1.247 -0.008 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.652 1.835 -0.482 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.588 0.032 -2.278 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.050 -0.784 0.588 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.653 -1.449 1.663 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.072 -2.529 2.881 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.234 -2.542 1.713 0.00 0.00 H+0 HETATM 127 H UNK 0 -13.306 -1.861 -0.678 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.183 -1.194 -1.798 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.184 -1.692 -0.512 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.014 -3.737 0.137 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.833 -3.154 0.716 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.032 -4.529 -0.007 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.319 -3.136 -1.067 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.326 -2.656 4.870 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.089 -4.091 3.744 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.694 -3.546 4.233 0.00 0.00 H+0 HETATM 137 H UNK 0 1.452 3.058 -4.161 0.00 0.00 H+0 HETATM 138 H UNK 0 0.328 4.359 -3.754 0.00 0.00 H+0 HETATM 139 H UNK 0 2.050 4.767 -3.784 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 75 80 CONECT 3 2 4 81 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 20 82 CONECT 7 6 8 83 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 19 CONECT 11 10 12 84 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 85 CONECT 15 14 16 86 CONECT 16 15 17 87 CONECT 17 16 18 88 CONECT 18 17 19 13 CONECT 19 18 10 89 CONECT 20 6 21 90 91 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 92 CONECT 25 24 26 27 93 CONECT 26 25 94 95 96 CONECT 27 25 97 98 99 CONECT 28 24 29 30 CONECT 29 28 100 101 102 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 71 103 CONECT 33 32 34 104 105 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 106 107 CONECT 37 36 38 73 108 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 109 110 111 CONECT 42 40 43 46 112 CONECT 43 42 44 45 113 CONECT 44 43 114 115 116 CONECT 45 43 117 118 119 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 120 121 CONECT 50 49 51 64 122 CONECT 51 50 52 123 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 63 CONECT 55 54 56 124 CONECT 56 55 57 CONECT 57 56 58 62 CONECT 58 57 59 125 CONECT 59 58 60 126 CONECT 60 59 61 127 CONECT 61 60 62 128 CONECT 62 61 63 57 CONECT 63 62 54 CONECT 64 50 65 66 CONECT 65 64 CONECT 66 64 67 129 CONECT 67 66 68 69 130 CONECT 68 67 131 132 133 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 32 CONECT 72 71 134 135 136 CONECT 73 37 74 75 CONECT 74 73 137 138 139 CONECT 75 73 76 2 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 6 CONECT 83 7 CONECT 84 11 CONECT 85 14 CONECT 86 15 CONECT 87 16 CONECT 88 17 CONECT 89 19 CONECT 90 20 CONECT 91 20 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 26 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 29 CONECT 101 29 CONECT 102 29 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 44 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 45 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 55 CONECT 125 58 CONECT 126 59 CONECT 127 60 CONECT 128 61 CONECT 129 66 CONECT 130 67 CONECT 131 68 CONECT 132 68 CONECT 133 68 CONECT 134 72 CONECT 135 72 CONECT 136 72 CONECT 137 74 CONECT 138 74 CONECT 139 74 MASTER 0 0 0 0 0 0 0 0 139 0 288 0 END SMILES for NP0021725 (NX-Triostin A)[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=C3[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021725 (NX-Triostin A)InChI=1S/C51H63N11O12S2/c1-26(2)40-50(71)73-22-36(57-42(63)31-19-30-15-11-12-16-32(30)52-20-31)44(65)54-28(5)46(67)59(7)38-24-75-76-25-39(48(69)61(40)9)60(8)47(68)29(6)55-45(66)37(23-74-51(72)41(27(3)4)62(10)49(38)70)58-43(64)35-21-53-33-17-13-14-18-34(33)56-35/h11-21,26-29,36-41H,22-25H2,1-10H3,(H,54,65)(H,55,66)(H,57,63)(H,58,64)/t28-,29-,36-,37+,38+,39-,40+,41+/m1/s1 3D Structure for NP0021725 (NX-Triostin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C51H63N11O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1086.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1085.40991 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1S,4R,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1S,4R,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C1N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)C1=CC3=CC=CC=C3N=C1)C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)C1=NC3=CC=CC=C3N=C1)C(=O)NC(C)C(=O)N2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C51H63N11O12S2/c1-26(2)40-50(71)73-22-36(57-42(63)31-19-30-15-11-12-16-32(30)52-20-31)44(65)54-28(5)46(67)59(7)38-24-75-76-25-39(48(69)61(40)9)60(8)47(68)29(6)55-45(66)37(23-74-51(72)41(27(3)4)62(10)49(38)70)58-43(64)35-21-53-33-17-13-14-18-34(33)56-35/h11-21,26-29,36-41H,22-25H2,1-10H3,(H,54,65)(H,55,66)(H,57,63)(H,58,64) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JRJXDTPAUFKSAL-UHFFFAOYSA-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 | NPA009853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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