Showing NP-Card for Tsushimycin (NP0021724)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:00:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Tsushimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Tsushimycin is found in Streptomyces. It was first documented in 1968 (PMID: 5708315). Based on a literature review very few articles have been published on (3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-16-[(1R)-1-aminoethyl]-32-(1-carboxyethyl)-23,29-bis(carboxymethyl)-6,15,18,20,25,28,31,34-octahydroxy-4-methyl-2,12,22-trioxo-13-(propan-2-yl)-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0⁷,¹¹]Nonatriaconta-5,14,17,20,24,27,30,33-octaen-3-yl]-C-hydroxycarbonimidoyl}-3-{[(3E)-1-hydroxy-12-methyltridec-3-en-1-ylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021724 (Tsushimycin)Mrv1652307042108013D 187189 0 0 0 0 999 V2000 15.6332 0.1724 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5461 -0.9748 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9030 -1.0166 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4839 -1.1583 1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0919 -1.3179 0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1505 -0.3545 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3293 0.3122 -1.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1707 1.1329 -1.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7311 2.3323 -0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2566 2.2767 0.5973 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1257 1.3392 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 1.7012 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 0.7094 1.2807 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6464 1.0868 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 2.1854 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 0.2425 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.5311 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2661 -0.4146 -1.6159 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5020 -0.1654 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.7770 -2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.7355 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 0.4769 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.2288 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.6725 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.6024 0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3135 -0.4282 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.0743 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.7429 1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.2703 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6920 -2.7397 2.8977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3290 -2.7918 3.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3036 -3.4064 2.5601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2420 -2.6117 1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0870 -3.4357 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.4411 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -4.1941 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -5.3236 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8028 -6.6018 -0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3120 -6.8280 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -7.8011 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -8.7171 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -7.9675 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -5.2938 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -4.3506 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -6.1614 -1.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -6.3861 -0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1929 -7.8562 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6182 -8.5940 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -8.0561 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -9.9769 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -5.6197 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -6.1275 1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -4.3950 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 -4.0015 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6365 -3.2884 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3797 -3.5162 2.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 -2.3876 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 -1.3049 0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9960 -0.8272 -0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6812 -0.3261 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 -0.3356 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9836 0.1578 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6550 -0.2942 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 -0.6383 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 0.9721 1.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6014 2.0575 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4127 2.6183 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5606 2.6447 -0.6943 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2318 2.6942 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 1.5579 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 3.8335 -1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 4.8738 -0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1504 5.4612 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4775 6.5244 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0578 6.2165 -0.7232 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.9338 4.3854 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 3.3372 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 4.9202 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 6.0153 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1789 6.8830 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9751 6.1847 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 7.5666 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 5.6431 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 6.6105 -2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 4.3731 -2.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 4.0417 -3.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9702 2.8674 -4.0683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0416 2.0607 -2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0386 3.1509 -1.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6393 3.2399 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 3.6010 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 2.9279 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 1.9801 0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9891 2.4428 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0912 0.0342 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7069 0.3643 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3402 1.1396 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6505 -1.9205 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7283 -1.2352 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0137 -0.0064 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7526 -1.7409 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7819 -2.0745 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5880 -0.3446 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -1.7665 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -2.2632 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9239 0.4106 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1511 -0.9467 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1557 1.1186 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6123 -0.3961 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2539 0.4447 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3514 1.4301 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8719 2.7695 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 3.0991 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7437 3.3292 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 2.2696 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 0.2807 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.7280 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 -0.3118 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 0.5657 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -0.6759 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 1.5817 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.2751 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.4725 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 1.7483 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.8817 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.3674 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 -3.0803 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -1.5273 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.1528 3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -3.7981 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -3.4680 4.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.7744 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -4.4880 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.3663 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.8820 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -3.9745 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -5.2384 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -6.4922 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -6.9538 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -7.7778 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -6.0365 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -8.7093 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -6.7680 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -6.0428 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 -7.9684 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -8.3554 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6164 -10.3606 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -3.6767 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -4.8455 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 -3.2457 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5902 -2.5183 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2242 -1.7687 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5838 -1.7591 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1250 -0.1572 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7494 -0.5291 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 1.1470 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0645 3.6335 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 2.0006 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 3.9644 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 5.7330 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 4.7728 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 7.3204 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 6.0474 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2831 6.9933 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 7.1450 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3017 5.7173 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 4.4838 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 6.6873 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 7.7302 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 6.9150 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 5.3174 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 5.8287 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 8.3698 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 6.8708 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 8.0698 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 4.8439 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 3.7063 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 3.1406 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.2707 -4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 1.4228 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 1.4289 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 2.8508 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 3.4272 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 1.8420 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 1.6004 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 2.7430 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 3.2679 2.5740 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 2 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 58 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 72 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 25 1 0 0 0 0 33 28 1 0 0 0 0 89 85 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 2 98 1 6 0 0 0 3 99 1 0 0 0 0 3100 1 0 0 0 0 3101 1 0 0 0 0 4102 1 0 0 0 0 4103 1 0 0 0 0 5104 1 0 0 0 0 5105 1 0 0 0 0 6106 1 0 0 0 0 6107 1 0 0 0 0 7108 1 0 0 0 0 7109 1 0 0 0 0 8110 1 0 0 0 0 8111 1 0 0 0 0 9112 1 0 0 0 0 9113 1 0 0 0 0 10114 1 0 0 0 0 10115 1 0 0 0 0 11116 1 0 0 0 0 12117 1 0 0 0 0 13118 1 0 0 0 0 13119 1 0 0 0 0 16120 1 0 0 0 0 17121 1 6 0 0 0 18122 1 0 0 0 0 18123 1 0 0 0 0 21124 1 0 0 0 0 24125 1 0 0 0 0 25126 1 1 0 0 0 29127 1 0 0 0 0 29128 1 0 0 0 0 30129 1 0 0 0 0 30130 1 0 0 0 0 31131 1 0 0 0 0 31132 1 0 0 0 0 32133 1 0 0 0 0 32134 1 0 0 0 0 33135 1 1 0 0 0 36136 1 0 0 0 0 37137 1 1 0 0 0 38138 1 1 0 0 0 39139 1 0 0 0 0 39140 1 0 0 0 0 39141 1 0 0 0 0 42142 1 0 0 0 0 45143 1 0 0 0 0 46144 1 6 0 0 0 47145 1 0 0 0 0 47146 1 0 0 0 0 50147 1 0 0 0 0 53148 1 0 0 0 0 54149 1 0 0 0 0 54150 1 0 0 0 0 57151 1 0 0 0 0 58152 1 6 0 0 0 59153 1 0 0 0 0 59154 1 0 0 0 0 62155 1 0 0 0 0 65156 1 0 0 0 0 68157 1 0 0 0 0 68158 1 0 0 0 0 71159 1 0 0 0 0 72160 1 6 0 0 0 73161 1 1 0 0 0 74162 1 0 0 0 0 74163 1 0 0 0 0 74164 1 0 0 0 0 75165 1 0 0 0 0 75166 1 0 0 0 0 78167 1 0 0 0 0 79168 1 6 0 0 0 80169 1 6 0 0 0 81170 1 0 0 0 0 81171 1 0 0 0 0 81172 1 0 0 0 0 82173 1 0 0 0 0 82174 1 0 0 0 0 82175 1 0 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 87178 1 0 0 0 0 87179 1 0 0 0 0 88180 1 0 0 0 0 88181 1 0 0 0 0 89182 1 1 0 0 0 92183 1 0 0 0 0 93184 1 6 0 0 0 94185 1 0 0 0 0 94186 1 0 0 0 0 94187 1 0 0 0 0 M END 3D MOL for NP0021724 (Tsushimycin)RDKit 3D 187189 0 0 0 0 0 0 0 0999 V2000 15.6332 0.1724 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5461 -0.9748 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9030 -1.0166 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4839 -1.1583 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0919 -1.3179 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1505 -0.3545 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3293 0.3122 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1707 1.1329 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7311 2.3323 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2566 2.2767 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1257 1.3392 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 1.7012 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 0.7094 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 1.0868 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 2.1854 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 0.2425 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.5311 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2661 -0.4146 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -0.1654 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.7770 -2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.7355 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 0.4769 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.2288 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.6725 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.6024 0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3135 -0.4282 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.0743 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.7429 1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.2703 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -2.7397 2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -2.7918 3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -3.4064 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -2.6117 1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0870 -3.4357 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.4411 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -4.1941 -0.7103 N 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3.3372 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 4.9202 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 6.0153 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1789 6.8830 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9751 6.1847 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 7.5666 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 5.6431 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 6.6105 -2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 4.3731 -2.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 4.0417 -3.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 2.8674 -4.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 2.0607 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 3.1509 -1.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6393 3.2399 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 3.6010 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 2.9279 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 1.9801 0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9891 2.4428 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0912 0.0342 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7069 0.3643 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3402 1.1396 -0.2714 H 0 0 0 0 0 0 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63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 72 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 25 1 0 33 28 1 0 89 85 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 6 3 99 1 0 3100 1 0 3101 1 0 4102 1 0 4103 1 0 5104 1 0 5105 1 0 6106 1 0 6107 1 0 7108 1 0 7109 1 0 8110 1 0 8111 1 0 9112 1 0 9113 1 0 10114 1 0 10115 1 0 11116 1 0 12117 1 0 13118 1 0 13119 1 0 16120 1 0 17121 1 6 18122 1 0 18123 1 0 21124 1 0 24125 1 0 25126 1 1 29127 1 0 29128 1 0 30129 1 0 30130 1 0 31131 1 0 31132 1 0 32133 1 0 32134 1 0 33135 1 1 36136 1 0 37137 1 1 38138 1 1 39139 1 0 39140 1 0 39141 1 0 42142 1 0 45143 1 0 46144 1 6 47145 1 0 47146 1 0 50147 1 0 53148 1 0 54149 1 0 54150 1 0 57151 1 0 58152 1 6 59153 1 0 59154 1 0 62155 1 0 65156 1 0 68157 1 0 68158 1 0 71159 1 0 72160 1 6 73161 1 1 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0 0 0 0 0 0 0 0 0 0 0 5.6706 2.1854 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 0.2425 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.5311 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2661 -0.4146 -1.6159 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5020 -0.1654 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.7770 -2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.7355 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 0.4769 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.2288 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.6725 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.6024 0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3135 -0.4282 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.0743 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.7429 1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.2703 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6920 -2.7397 2.8977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3290 -2.7918 3.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3036 -3.4064 2.5601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2420 -2.6117 1.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0870 -3.4357 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.4411 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -4.1941 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -5.3236 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8028 -6.6018 -0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3120 -6.8280 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -7.8011 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -8.7171 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -7.9675 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -5.2938 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -4.3506 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -6.1614 -1.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -6.3861 -0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1929 -7.8562 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6182 -8.5940 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -8.0561 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -9.9769 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -5.6197 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -6.1275 1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -4.3950 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 -4.0015 0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6365 -3.2884 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3797 -3.5162 2.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 -2.3876 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 -1.3049 0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9960 -0.8272 -0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6812 -0.3261 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 -0.3356 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9836 0.1578 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6550 -0.2942 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 -0.6383 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 0.9721 1.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6014 2.0575 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4127 2.6183 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5606 2.6447 -0.6943 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2318 2.6942 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 1.5579 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 3.8335 -1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 4.8738 -0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1504 5.4612 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4775 6.5244 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0578 6.2165 -0.7232 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.9338 4.3854 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 3.3372 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 4.9202 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 6.0153 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1789 6.8830 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9751 6.1847 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 7.5666 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 5.6431 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 6.6105 -2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 4.3731 -2.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 4.0417 -3.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9702 2.8674 -4.0683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0416 2.0607 -2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0386 3.1509 -1.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6393 3.2399 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 3.6010 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 2.9279 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 1.9801 0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9891 2.4428 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0912 0.0342 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7069 0.3643 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3402 1.1396 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6505 -1.9205 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7283 -1.2352 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0137 -0.0064 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7526 -1.7409 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7819 -2.0745 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5880 -0.3446 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -1.7665 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -2.2632 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9239 0.4106 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1511 -0.9467 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1557 1.1186 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6123 -0.3961 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2539 0.4447 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3514 1.4301 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8719 2.7695 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 3.0991 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7437 3.3292 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 2.2696 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 0.2807 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.7280 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 -0.3118 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 0.5657 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -0.6759 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 1.5817 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.2751 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.4725 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 1.7483 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.8817 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.3674 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 -3.0803 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -1.5273 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.1528 3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -3.7981 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -3.4680 4.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.7744 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -4.4880 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.3663 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.8820 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -3.9745 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -5.2384 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -6.4922 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -6.9538 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -7.7778 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -6.0365 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -8.7093 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -6.7680 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -6.0428 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 -7.9684 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -8.3554 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6164 -10.3606 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -3.6767 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -4.8455 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 -3.2457 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5902 -2.5183 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2242 -1.7687 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5838 -1.7591 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1250 -0.1572 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7494 -0.5291 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 1.1470 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0645 3.6335 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 2.0006 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 3.9644 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 5.7330 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 4.7728 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 7.3204 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 6.0474 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2831 6.9933 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 7.1450 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3017 5.7173 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 4.4838 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 6.6873 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 7.7302 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 6.9150 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 5.3174 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 5.8287 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 8.3698 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 6.8708 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 8.0698 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 4.8439 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 3.7063 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 3.1406 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.2707 -4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 1.4228 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 1.4289 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 2.8508 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 3.4272 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 1.8420 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 1.6004 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 2.7430 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 3.2679 2.5740 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 2 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 58 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 72 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 25 1 0 0 0 0 33 28 1 0 0 0 0 89 85 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 2 98 1 6 0 0 0 3 99 1 0 0 0 0 3100 1 0 0 0 0 3101 1 0 0 0 0 4102 1 0 0 0 0 4103 1 0 0 0 0 5104 1 0 0 0 0 5105 1 0 0 0 0 6106 1 0 0 0 0 6107 1 0 0 0 0 7108 1 0 0 0 0 7109 1 0 0 0 0 8110 1 0 0 0 0 8111 1 0 0 0 0 9112 1 0 0 0 0 9113 1 0 0 0 0 10114 1 0 0 0 0 10115 1 0 0 0 0 11116 1 0 0 0 0 12117 1 0 0 0 0 13118 1 0 0 0 0 13119 1 0 0 0 0 16120 1 0 0 0 0 17121 1 6 0 0 0 18122 1 0 0 0 0 18123 1 0 0 0 0 21124 1 0 0 0 0 24125 1 0 0 0 0 25126 1 1 0 0 0 29127 1 0 0 0 0 29128 1 0 0 0 0 30129 1 0 0 0 0 30130 1 0 0 0 0 31131 1 0 0 0 0 31132 1 0 0 0 0 32133 1 0 0 0 0 32134 1 0 0 0 0 33135 1 1 0 0 0 36136 1 0 0 0 0 37137 1 1 0 0 0 38138 1 1 0 0 0 39139 1 0 0 0 0 39140 1 0 0 0 0 39141 1 0 0 0 0 42142 1 0 0 0 0 45143 1 0 0 0 0 46144 1 6 0 0 0 47145 1 0 0 0 0 47146 1 0 0 0 0 50147 1 0 0 0 0 53148 1 0 0 0 0 54149 1 0 0 0 0 54150 1 0 0 0 0 57151 1 0 0 0 0 58152 1 6 0 0 0 59153 1 0 0 0 0 59154 1 0 0 0 0 62155 1 0 0 0 0 65156 1 0 0 0 0 68157 1 0 0 0 0 68158 1 0 0 0 0 71159 1 0 0 0 0 72160 1 6 0 0 0 73161 1 1 0 0 0 74162 1 0 0 0 0 74163 1 0 0 0 0 74164 1 0 0 0 0 75165 1 0 0 0 0 75166 1 0 0 0 0 78167 1 0 0 0 0 79168 1 6 0 0 0 80169 1 6 0 0 0 81170 1 0 0 0 0 81171 1 0 0 0 0 81172 1 0 0 0 0 82173 1 0 0 0 0 82174 1 0 0 0 0 82175 1 0 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 87178 1 0 0 0 0 87179 1 0 0 0 0 88180 1 0 0 0 0 88181 1 0 0 0 0 89182 1 1 0 0 0 92183 1 0 0 0 0 93184 1 6 0 0 0 94185 1 0 0 0 0 94186 1 0 0 0 0 94187 1 0 0 0 0 M END > <DATABASE_ID> NP0021724 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=O)C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C60H93N13O21/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(74)64-37(27-46(82)83)53(86)71-50-34(7)63-54(87)39-21-18-24-73(39)58(91)47(31(3)4)69-57(90)49(33(6)61)67-41(75)28-42(76)68-52(85)36(26-45(80)81)65-43(77)29-62-51(84)35(25-44(78)79)66-56(89)48(32(5)60(93)94)70-55(88)38-20-16-17-23-72(38)59(50)92/h13,15,30-39,47-50H,8-12,14,16-29,61H2,1-7H3,(H,62,84)(H,63,87)(H,64,74)(H,65,77)(H,66,89)(H,67,75)(H,69,90)(H,70,88)(H,71,86)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,68,76,85)/b15-13+/t32-,33+,34+,35-,36-,37-,38-,39-,47-,48+,49-,50-/m0/s1 > <INCHI_KEY> UYDPPDOTOCWOBT-DIKMMNQVSA-N > <FORMULA> C60H93N13O21 > <MOLECULAR_WEIGHT> 1332.474 > <EXACT_MASS> 1331.660897067 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 187 > <JCHEM_AVERAGE_POLARIZABILITY> 136.3785497670331 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-3-{[(3S,4R,7S,13S,16S,23S,29S,32R,35S)-16-[(1R)-1-aminoethyl]-32-[(1S)-1-carboxyethyl]-23,29-bis(carboxymethyl)-4-methyl-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-13-(propan-2-yl)-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid > <ALOGPS_LOGP> -0.08 > <JCHEM_LOGP> -6.166881129158908 > <ALOGPS_LOGS> -5.03 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.4007194397815326 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9569122416321845 > <JCHEM_PKA_STRONGEST_BASIC> 8.326013623904961 > <JCHEM_POLAR_SURFACE_AREA> 523.9099999999997 > <JCHEM_REFRACTIVITY> 324.8891000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.24e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-3-{[(3S,4R,7S,13S,16S,23S,29S,32R,35S)-16-[(1R)-1-aminoethyl]-32-[(1S)-1-carboxyethyl]-23,29-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021724 (Tsushimycin)RDKit 3D 187189 0 0 0 0 0 0 0 0999 V2000 15.6332 0.1724 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5461 -0.9748 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9030 -1.0166 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4839 -1.1583 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0919 -1.3179 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1505 -0.3545 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3293 0.3122 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1707 1.1329 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7311 2.3323 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2566 2.2767 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1257 1.3392 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 1.7012 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 0.7094 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 1.0868 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 2.1854 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 0.2425 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 0.5311 -0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2661 -0.4146 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -0.1654 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.7770 -2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.7355 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 0.4769 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.2288 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.6725 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.6024 0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3135 -0.4282 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.0743 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.7429 1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.2703 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -2.7397 2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -2.7918 3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -3.4064 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -2.6117 1.2739 C 0 0 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0 48 49 2 0 48 50 1 0 46 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 58 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 72 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 25 1 0 33 28 1 0 89 85 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 6 3 99 1 0 3100 1 0 3101 1 0 4102 1 0 4103 1 0 5104 1 0 5105 1 0 6106 1 0 6107 1 0 7108 1 0 7109 1 0 8110 1 0 8111 1 0 9112 1 0 9113 1 0 10114 1 0 10115 1 0 11116 1 0 12117 1 0 13118 1 0 13119 1 0 16120 1 0 17121 1 6 18122 1 0 18123 1 0 21124 1 0 24125 1 0 25126 1 1 29127 1 0 29128 1 0 30129 1 0 30130 1 0 31131 1 0 31132 1 0 32133 1 0 32134 1 0 33135 1 1 36136 1 0 37137 1 1 38138 1 1 39139 1 0 39140 1 0 39141 1 0 42142 1 0 45143 1 0 46144 1 6 47145 1 0 47146 1 0 50147 1 0 53148 1 0 54149 1 0 54150 1 0 57151 1 0 58152 1 6 59153 1 0 59154 1 0 62155 1 0 65156 1 0 68157 1 0 68158 1 0 71159 1 0 72160 1 6 73161 1 1 74162 1 0 74163 1 0 74164 1 0 75165 1 0 75166 1 0 78167 1 0 79168 1 6 80169 1 6 81170 1 0 81171 1 0 81172 1 0 82173 1 0 82174 1 0 82175 1 0 86176 1 0 86177 1 0 87178 1 0 87179 1 0 88180 1 0 88181 1 0 89182 1 1 92183 1 0 93184 1 6 94185 1 0 94186 1 0 94187 1 0 M END PDB for NP0021724 (Tsushimycin)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 15.633 0.172 -0.752 0.00 0.00 C+0 HETATM 2 C UNK 0 15.546 -0.975 0.171 0.00 0.00 C+0 HETATM 3 C UNK 0 16.903 -1.017 0.941 0.00 0.00 C+0 HETATM 4 C UNK 0 14.484 -1.158 1.143 0.00 0.00 C+0 HETATM 5 C UNK 0 13.092 -1.318 0.790 0.00 0.00 C+0 HETATM 6 C UNK 0 12.150 -0.355 0.224 0.00 0.00 C+0 HETATM 7 C UNK 0 12.329 0.312 -1.054 0.00 0.00 C+0 HETATM 8 C UNK 0 11.171 1.133 -1.510 0.00 0.00 C+0 HETATM 9 C UNK 0 10.731 2.332 -0.807 0.00 0.00 C+0 HETATM 10 C UNK 0 10.257 2.277 0.597 0.00 0.00 C+0 HETATM 11 C UNK 0 9.126 1.339 0.727 0.00 0.00 C+0 HETATM 12 C UNK 0 7.903 1.701 1.175 0.00 0.00 C+0 HETATM 13 C UNK 0 6.813 0.709 1.281 0.00 0.00 C+0 HETATM 14 C UNK 0 5.646 1.087 0.456 0.00 0.00 C+0 HETATM 15 O UNK 0 5.671 2.185 -0.153 0.00 0.00 O+0 HETATM 16 N UNK 0 4.505 0.243 0.336 0.00 0.00 N+0 HETATM 17 C UNK 0 3.333 0.531 -0.430 0.00 0.00 C+0 HETATM 18 C UNK 0 3.266 -0.415 -1.616 0.00 0.00 C+0 HETATM 19 C UNK 0 4.502 -0.165 -2.413 0.00 0.00 C+0 HETATM 20 O UNK 0 5.570 -0.777 -2.136 0.00 0.00 O+0 HETATM 21 O UNK 0 4.543 0.736 -3.481 0.00 0.00 O+0 HETATM 22 C UNK 0 2.143 0.477 0.428 0.00 0.00 C+0 HETATM 23 O UNK 0 2.315 0.229 1.668 0.00 0.00 O+0 HETATM 24 N UNK 0 0.807 0.673 0.026 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.312 0.602 0.930 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.313 -0.428 0.564 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.191 -0.074 -0.314 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.388 -1.743 1.087 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.686 -2.270 1.459 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.692 -2.740 2.898 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.329 -2.792 3.515 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.304 -3.406 2.560 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.242 -2.612 1.274 0.00 0.00 C+0 HETATM 34 C UNK 0 0.087 -3.436 0.086 0.00 0.00 C+0 HETATM 35 O UNK 0 1.339 -3.441 -0.252 0.00 0.00 O+0 HETATM 36 N UNK 0 -0.744 -4.194 -0.710 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.614 -5.324 -0.334 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.803 -6.602 -0.468 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.312 -6.828 -1.860 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.483 -7.801 0.047 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.785 -8.717 -0.747 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.812 -7.968 1.389 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.793 -5.294 -1.234 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.843 -4.351 -2.128 0.00 0.00 O+0 HETATM 45 N UNK 0 -3.893 -6.161 -1.264 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.939 -6.386 -0.322 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.193 -7.856 -0.088 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.618 -8.594 -1.296 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.816 -8.056 -2.419 0.00 0.00 O+0 HETATM 50 O UNK 0 -5.835 -9.977 -1.268 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.899 -5.620 0.923 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.216 -6.128 1.884 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.569 -4.395 1.070 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.800 -4.002 0.426 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.636 -3.288 1.423 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.380 -3.516 2.655 0.00 0.00 O+0 HETATM 57 N UNK 0 -8.684 -2.388 1.118 0.00 0.00 N+0 HETATM 58 C UNK 0 -8.612 -1.305 0.159 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.996 -0.827 -0.114 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.681 -0.326 1.127 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.093 -0.336 2.228 0.00 0.00 O+0 HETATM 62 O UNK 0 -11.984 0.158 1.073 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.655 -0.294 0.611 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.413 -0.638 0.488 0.00 0.00 O+0 HETATM 65 N UNK 0 -7.883 0.972 1.151 0.00 0.00 N+0 HETATM 66 C UNK 0 -8.601 2.058 0.642 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.413 2.618 1.475 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.561 2.645 -0.694 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.232 2.694 -1.331 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.740 1.558 -1.663 0.00 0.00 O+0 HETATM 71 N UNK 0 -6.453 3.833 -1.613 0.00 0.00 N+0 HETATM 72 C UNK 0 -6.043 4.874 -0.705 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.150 5.461 0.129 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.478 6.524 1.017 0.00 0.00 C+0 HETATM 75 N UNK 0 -8.058 6.216 -0.723 0.00 0.00 N+0 HETATM 76 C UNK 0 -4.934 4.385 0.128 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.194 3.337 0.822 0.00 0.00 O+0 HETATM 78 N UNK 0 -3.648 4.920 0.249 0.00 0.00 N+0 HETATM 79 C UNK 0 -3.111 6.015 -0.506 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.179 6.883 0.288 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.975 6.185 0.834 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.893 7.567 1.444 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.521 5.643 -1.802 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.984 6.611 -2.452 0.00 0.00 O+0 HETATM 85 N UNK 0 -2.480 4.373 -2.396 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.869 4.042 -3.780 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.970 2.867 -4.068 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.042 2.061 -2.787 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.039 3.151 -1.724 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.639 3.240 -1.244 0.00 0.00 C+0 HETATM 91 O UNK 0 0.242 3.601 -2.062 0.00 0.00 O+0 HETATM 92 N UNK 0 -0.315 2.928 0.087 0.00 0.00 N+0 HETATM 93 C UNK 0 -0.992 1.980 0.937 0.00 0.00 C+0 HETATM 94 C UNK 0 -0.989 2.443 2.387 0.00 0.00 C+0 HETATM 95 H UNK 0 15.091 0.034 -1.685 0.00 0.00 H+0 HETATM 96 H UNK 0 16.707 0.364 -1.072 0.00 0.00 H+0 HETATM 97 H UNK 0 15.340 1.140 -0.271 0.00 0.00 H+0 HETATM 98 H UNK 0 15.650 -1.921 -0.502 0.00 0.00 H+0 HETATM 99 H UNK 0 17.728 -1.235 0.255 0.00 0.00 H+0 HETATM 100 H UNK 0 17.014 -0.006 1.362 0.00 0.00 H+0 HETATM 101 H UNK 0 16.753 -1.741 1.746 0.00 0.00 H+0 HETATM 102 H UNK 0 14.782 -2.075 1.792 0.00 0.00 H+0 HETATM 103 H UNK 0 14.588 -0.345 1.968 0.00 0.00 H+0 HETATM 104 H UNK 0 12.505 -1.767 1.710 0.00 0.00 H+0 HETATM 105 H UNK 0 12.980 -2.263 0.096 0.00 0.00 H+0 HETATM 106 H UNK 0 11.924 0.411 1.052 0.00 0.00 H+0 HETATM 107 H UNK 0 11.151 -0.947 0.128 0.00 0.00 H+0 HETATM 108 H UNK 0 13.156 1.119 -0.953 0.00 0.00 H+0 HETATM 109 H UNK 0 12.612 -0.396 -1.846 0.00 0.00 H+0 HETATM 110 H UNK 0 10.254 0.445 -1.627 0.00 0.00 H+0 HETATM 111 H UNK 0 11.351 1.430 -2.593 0.00 0.00 H+0 HETATM 112 H UNK 0 9.872 2.769 -1.415 0.00 0.00 H+0 HETATM 113 H UNK 0 11.575 3.099 -0.913 0.00 0.00 H+0 HETATM 114 H UNK 0 9.744 3.329 0.743 0.00 0.00 H+0 HETATM 115 H UNK 0 10.995 2.270 1.390 0.00 0.00 H+0 HETATM 116 H UNK 0 9.197 0.281 0.464 0.00 0.00 H+0 HETATM 117 H UNK 0 7.753 2.728 1.449 0.00 0.00 H+0 HETATM 118 H UNK 0 7.186 -0.312 0.969 0.00 0.00 H+0 HETATM 119 H UNK 0 6.502 0.566 2.354 0.00 0.00 H+0 HETATM 120 H UNK 0 4.559 -0.676 0.875 0.00 0.00 H+0 HETATM 121 H UNK 0 3.439 1.582 -0.809 0.00 0.00 H+0 HETATM 122 H UNK 0 2.349 -0.275 -2.222 0.00 0.00 H+0 HETATM 123 H UNK 0 3.284 -1.472 -1.290 0.00 0.00 H+0 HETATM 124 H UNK 0 4.603 1.748 -3.335 0.00 0.00 H+0 HETATM 125 H UNK 0 0.625 0.882 -0.988 0.00 0.00 H+0 HETATM 126 H UNK 0 0.114 0.367 1.928 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.009 -3.080 0.760 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.514 -1.527 1.394 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.341 -2.153 3.547 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.076 -3.798 2.891 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.373 -3.468 4.381 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.997 -1.774 3.762 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.479 -4.488 2.399 0.00 0.00 H+0 HETATM 134 H UNK 0 0.667 -3.366 3.136 0.00 0.00 H+0 HETATM 135 H UNK 0 0.613 -1.882 1.454 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.786 -3.974 -1.750 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.961 -5.238 0.689 0.00 0.00 H+0 HETATM 138 H UNK 0 0.129 -6.492 0.166 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.154 -6.954 -2.589 0.00 0.00 H+0 HETATM 140 H UNK 0 0.262 -7.778 -1.899 0.00 0.00 H+0 HETATM 141 H UNK 0 0.347 -6.037 -2.239 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.370 -8.709 1.739 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.987 -6.768 -2.161 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.923 -6.043 -0.827 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.013 -7.968 0.655 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.304 -8.355 0.317 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.616 -10.361 -1.797 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.158 -3.677 1.715 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.349 -4.846 -0.042 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.529 -3.246 -0.359 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.590 -2.518 1.634 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.224 -1.769 -0.783 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.584 -1.759 -0.399 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.125 -0.157 -0.960 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.749 -0.529 1.062 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.430 1.147 2.118 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.065 3.634 -0.719 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.241 2.001 -1.337 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.105 3.964 -2.623 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.644 5.733 -1.308 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.635 4.773 0.814 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.033 7.320 0.421 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.776 6.047 1.732 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.283 6.993 1.639 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.627 7.145 -0.887 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.302 5.717 -1.605 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.003 4.484 0.962 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.008 6.687 -0.713 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.864 7.730 -0.389 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.313 6.915 1.376 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.223 5.317 1.450 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.349 5.829 -0.012 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.217 8.370 1.822 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.111 6.871 2.254 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.784 8.070 1.017 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.627 4.844 -4.482 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.936 3.706 -3.830 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.959 3.141 -4.361 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.460 2.271 -4.864 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.147 1.423 -2.748 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.928 1.429 -2.728 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.749 2.851 -0.955 0.00 0.00 H+0 HETATM 183 H UNK 0 0.509 3.427 0.536 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.060 1.842 0.656 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.312 1.600 3.040 0.00 0.00 H+0 HETATM 186 H UNK 0 0.026 2.743 2.668 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.696 3.268 2.574 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 4 98 CONECT 3 2 99 100 101 CONECT 4 2 5 102 103 CONECT 5 4 6 104 105 CONECT 6 5 7 106 107 CONECT 7 6 8 108 109 CONECT 8 7 9 110 111 CONECT 9 8 10 112 113 CONECT 10 9 11 114 115 CONECT 11 10 12 116 CONECT 12 11 13 117 CONECT 13 12 14 118 119 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 120 CONECT 17 16 18 22 121 CONECT 18 17 19 122 123 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 124 CONECT 22 17 23 24 CONECT 23 22 CONECT 24 22 25 125 CONECT 25 24 26 93 126 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 127 128 CONECT 30 29 31 129 130 CONECT 31 30 32 131 132 CONECT 32 31 33 133 134 CONECT 33 32 34 28 135 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 136 CONECT 37 36 38 43 137 CONECT 38 37 39 40 138 CONECT 39 38 139 140 141 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 142 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 143 CONECT 46 45 47 51 144 CONECT 47 46 48 145 146 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 147 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 148 CONECT 54 53 55 149 150 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 151 CONECT 58 57 59 63 152 CONECT 59 58 60 153 154 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 155 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 156 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 157 158 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 159 CONECT 72 71 73 76 160 CONECT 73 72 74 75 161 CONECT 74 73 162 163 164 CONECT 75 73 165 166 CONECT 76 72 77 78 CONECT 77 76 CONECT 78 76 79 167 CONECT 79 78 80 83 168 CONECT 80 79 81 82 169 CONECT 81 80 170 171 172 CONECT 82 80 173 174 175 CONECT 83 79 84 85 CONECT 84 83 CONECT 85 83 86 89 CONECT 86 85 87 176 177 CONECT 87 86 88 178 179 CONECT 88 87 89 180 181 CONECT 89 88 90 85 182 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 183 CONECT 93 92 94 25 184 CONECT 94 93 185 186 187 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 3 CONECT 100 3 CONECT 101 3 CONECT 102 4 CONECT 103 4 CONECT 104 5 CONECT 105 5 CONECT 106 6 CONECT 107 6 CONECT 108 7 CONECT 109 7 CONECT 110 8 CONECT 111 8 CONECT 112 9 CONECT 113 9 CONECT 114 10 CONECT 115 10 CONECT 116 11 CONECT 117 12 CONECT 118 13 CONECT 119 13 CONECT 120 16 CONECT 121 17 CONECT 122 18 CONECT 123 18 CONECT 124 21 CONECT 125 24 CONECT 126 25 CONECT 127 29 CONECT 128 29 CONECT 129 30 CONECT 130 30 CONECT 131 31 CONECT 132 31 CONECT 133 32 CONECT 134 32 CONECT 135 33 CONECT 136 36 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 39 CONECT 141 39 CONECT 142 42 CONECT 143 45 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 50 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 62 CONECT 156 65 CONECT 157 68 CONECT 158 68 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 74 CONECT 164 74 CONECT 165 75 CONECT 166 75 CONECT 167 78 CONECT 168 79 CONECT 169 80 CONECT 170 81 CONECT 171 81 CONECT 172 81 CONECT 173 82 CONECT 174 82 CONECT 175 82 CONECT 176 86 CONECT 177 86 CONECT 178 87 CONECT 179 87 CONECT 180 88 CONECT 181 88 CONECT 182 89 CONECT 183 92 CONECT 184 93 CONECT 185 94 CONECT 186 94 CONECT 187 94 MASTER 0 0 0 0 0 0 0 0 187 0 378 0 END SMILES for NP0021724 (Tsushimycin)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=O)C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H] INCHI for NP0021724 (Tsushimycin)InChI=1S/C60H93N13O21/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(74)64-37(27-46(82)83)53(86)71-50-34(7)63-54(87)39-21-18-24-73(39)58(91)47(31(3)4)69-57(90)49(33(6)61)67-41(75)28-42(76)68-52(85)36(26-45(80)81)65-43(77)29-62-51(84)35(25-44(78)79)66-56(89)48(32(5)60(93)94)70-55(88)38-20-16-17-23-72(38)59(50)92/h13,15,30-39,47-50H,8-12,14,16-29,61H2,1-7H3,(H,62,84)(H,63,87)(H,64,74)(H,65,77)(H,66,89)(H,67,75)(H,69,90)(H,70,88)(H,71,86)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,68,76,85)/b15-13+/t32-,33+,34+,35-,36-,37-,38-,39-,47-,48+,49-,50-/m0/s1 3D Structure for NP0021724 (Tsushimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C60H93N13O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1332.4740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1331.66090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3-{[(3S,4R,7S,13S,16S,23S,29S,32R,35S)-16-[(1R)-1-aminoethyl]-32-[(1S)-1-carboxyethyl]-23,29-bis(carboxymethyl)-4-methyl-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-13-(propan-2-yl)-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3-{[(3S,4R,7S,13S,16S,23S,29S,32R,35S)-16-[(1R)-1-aminoethyl]-32-[(1S)-1-carboxyethyl]-23,29-bis(carboxymethyl)-13-isopropyl-4-methyl-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(3E)-12-methyltridec-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCC\C=C\CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(NC(=O)[C@@H]2CCCCN2C1=O)C(C)C(O)=O)[C@@H](C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H93N13O21/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(74)64-37(27-46(82)83)53(86)71-50-34(7)63-54(87)39-21-18-24-73(39)58(91)47(31(3)4)69-57(90)49(33(6)61)67-41(75)28-42(76)68-52(85)36(26-45(80)81)65-43(77)29-62-51(84)35(25-44(78)79)66-56(89)48(32(5)60(93)94)70-55(88)38-20-16-17-23-72(38)59(50)92/h13,15,30-39,47-50H,8-12,14,16-29,61H2,1-7H3,(H,62,84)(H,63,87)(H,64,74)(H,65,77)(H,66,89)(H,67,75)(H,69,90)(H,70,88)(H,71,86)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,68,76,85)/b15-13+/t32?,33-,34?,35+,36+,37+,38+,39+,47+,48?,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYDPPDOTOCWOBT-DIKMMNQVSA-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 | NPA021232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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