Showing NP-Card for Primycin (NP0021635)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:54:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Primycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Primycin is found in Actinomyces sp. It was first documented in 1970 (PMID: 5458748). Based on a literature review very few articles have been published on Primycin A1 (PMID: 23168406). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021635 (Primycin)Mrv1652307042108013D 178179 0 0 0 0 999 V2000 -7.1516 -5.8797 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 -4.7726 -0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9597 -4.1291 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7374 -3.5700 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7879 -2.9312 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4228 -1.8310 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -2.2429 2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -0.5366 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.3626 0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4405 0.5385 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2445 1.4789 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6740 0.8751 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0186 -0.0763 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8104 0.9685 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0883 1.2858 0.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0081 2.6001 1.3154 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7239 3.7007 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5358 4.0757 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 5.1728 -1.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 3.4527 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 1.6240 1.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.2679 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 2.8712 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 3.3483 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 4.6997 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.5721 -0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8935 3.1047 -1.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0193 4.2752 -1.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 3.9286 -0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0385 5.1446 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2277 6.1784 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 5.5963 -1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 4.5474 -2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 4.2920 -3.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 4.9909 -2.4319 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5732 4.3224 -3.6054 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0646 3.0529 -3.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 4.2244 -3.3056 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4197 2.8503 -2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6824 2.4494 -3.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 2.7870 -1.2719 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2513 1.5444 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9213 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 1.1118 0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8140 0.0596 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 0.3555 1.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7098 -0.3479 2.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -0.3618 3.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3744 0.9799 4.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6486 0.8334 4.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 -0.6580 2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1548 -2.0115 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -0.0316 1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8676 1.1416 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.0929 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -0.0220 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 0.0127 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.3042 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1829 -1.5048 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -2.3821 0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0003 -3.7422 0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7817 -4.0867 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3246 -4.2843 -1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1116 -3.7630 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -5.7332 -1.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8758 -5.9766 -0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6198 -6.6213 -0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5413 -5.6467 -0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2588 -5.9430 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.8795 0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7203 -4.9986 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3939 -3.6688 0.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0302 -3.7331 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.6064 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5738 -2.5326 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -5.4702 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8445 -6.7322 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -6.1834 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -5.1613 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -3.9815 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 -3.3681 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -4.9187 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -4.3672 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 -2.7606 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -3.8012 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -0.0775 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 -0.4647 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.1598 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 1.2890 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 2.5190 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 1.8539 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 0.1773 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 -0.0126 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 1.7831 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9663 1.2912 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 0.4954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 2.8042 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2534 2.6053 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6694 5.0739 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 6.1162 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0377 3.2104 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4593 3.2159 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.7199 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.1866 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 0.6439 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.6247 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 3.5722 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 5.4479 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 4.8708 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 4.7629 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.5624 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 1.5133 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.2903 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 3.2851 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 4.6467 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 5.1365 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.7399 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.0974 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 5.0112 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 5.8832 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 6.0623 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 6.4441 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 3.5844 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 5.0435 -4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 4.7537 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.0796 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 4.9734 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 2.9893 -4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 4.9809 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 4.4070 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.0827 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 3.2159 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 2.6093 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 3.6988 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.7818 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1285 1.2117 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 1.9928 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.4394 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 -1.1315 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 1.6933 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 1.3337 4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3330 1.3275 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -0.1593 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 -2.5164 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 -0.7568 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 0.9126 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 2.0400 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.0719 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.4356 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.4128 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -1.5848 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.2262 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.3865 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -2.1442 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -3.8136 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -4.5299 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -5.0989 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -3.3935 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -3.7361 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -4.3597 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -5.9693 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -6.4363 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -4.9988 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -6.6473 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -7.4122 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -7.1453 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.6198 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -6.8391 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -5.7618 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -6.9453 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -4.8212 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -5.5208 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.2873 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -4.0164 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -2.7193 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -4.4775 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.6926 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.9074 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 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 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 44 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 5 1 0 0 0 0 53 46 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 2 79 1 0 0 0 0 2 80 1 0 0 0 0 3 81 1 0 0 0 0 3 82 1 0 0 0 0 4 83 1 0 0 0 0 4 84 1 0 0 0 0 5 85 1 1 0 0 0 9 86 1 6 0 0 0 10 87 1 6 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 11 90 1 0 0 0 0 12 91 1 1 0 0 0 13 92 1 0 0 0 0 14 93 1 0 0 0 0 14 94 1 0 0 0 0 15 95 1 0 0 0 0 15 96 1 0 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 19 99 1 0 0 0 0 19100 1 0 0 0 0 20101 1 0 0 0 0 20102 1 0 0 0 0 21103 1 1 0 0 0 22104 1 0 0 0 0 22105 1 0 0 0 0 22106 1 0 0 0 0 23107 1 0 0 0 0 25108 1 0 0 0 0 25109 1 0 0 0 0 25110 1 0 0 0 0 26111 1 0 0 0 0 26112 1 0 0 0 0 27113 1 0 0 0 0 27114 1 0 0 0 0 28115 1 0 0 0 0 28116 1 0 0 0 0 29117 1 0 0 0 0 29118 1 0 0 0 0 30119 1 1 0 0 0 31120 1 0 0 0 0 32121 1 0 0 0 0 32122 1 0 0 0 0 33123 1 1 0 0 0 34124 1 0 0 0 0 35125 1 0 0 0 0 35126 1 0 0 0 0 36127 1 6 0 0 0 37128 1 0 0 0 0 38129 1 0 0 0 0 38130 1 0 0 0 0 39131 1 6 0 0 0 40132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42135 1 6 0 0 0 43136 1 0 0 0 0 44137 1 1 0 0 0 46138 1 1 0 0 0 48139 1 1 0 0 0 49140 1 0 0 0 0 49141 1 0 0 0 0 50142 1 0 0 0 0 51143 1 1 0 0 0 52144 1 0 0 0 0 53145 1 6 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 57148 1 0 0 0 0 57149 1 0 0 0 0 57150 1 0 0 0 0 58151 1 1 0 0 0 59152 1 0 0 0 0 60153 1 0 0 0 0 60154 1 0 0 0 0 61155 1 0 0 0 0 61156 1 0 0 0 0 62157 1 0 0 0 0 62158 1 0 0 0 0 63159 1 1 0 0 0 64160 1 0 0 0 0 65161 1 0 0 0 0 65162 1 0 0 0 0 66163 1 0 0 0 0 66164 1 0 0 0 0 67165 1 0 0 0 0 67166 1 0 0 0 0 68167 1 6 0 0 0 69168 1 0 0 0 0 70169 1 0 0 0 0 70170 1 0 0 0 0 71171 1 0 0 0 0 71172 1 0 0 0 0 72173 1 6 0 0 0 73174 1 0 0 0 0 73175 1 0 0 0 0 73176 1 0 0 0 0 74177 1 1 0 0 0 75178 1 0 0 0 0 M END 3D MOL for NP0021635 (Primycin)RDKit 3D 178179 0 0 0 0 0 0 0 0999 V2000 -7.1516 -5.8797 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 -4.7726 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -4.1291 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -3.5700 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -2.9312 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4228 -1.8310 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -2.2429 2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -0.5366 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.3626 0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4405 0.5385 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2445 1.4789 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6740 0.8751 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0186 -0.0763 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8104 0.9685 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0883 1.2858 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0081 2.6001 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 3.7007 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5358 4.0757 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 5.1728 -1.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 3.4527 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 1.6240 1.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.2679 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 2.8712 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 3.3483 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 4.6997 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.5721 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 3.1047 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 4.2752 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 3.9286 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 5.1446 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2277 6.1784 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 5.5963 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 4.5474 -2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 4.2920 -3.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 4.9909 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 4.3224 -3.6054 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0646 3.0529 -3.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 4.2244 -3.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 2.8503 -2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6824 2.4494 -3.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 2.7870 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 1.5444 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9213 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 1.1118 0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8140 0.0596 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 0.3555 1.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7098 -0.3479 2.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -0.3618 3.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3744 0.9799 4.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 0.8334 4.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 -0.6580 2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1548 -2.0115 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -0.0316 1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8676 1.1416 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.0929 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -0.0220 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 0.0127 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.3042 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1829 -1.5048 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -2.3821 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.7422 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -4.0867 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -4.2843 -1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1116 -3.7630 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -5.7332 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -5.9766 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -6.6213 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -5.6467 -0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2588 -5.9430 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.8795 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -4.9986 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -3.6688 0.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0302 -3.7331 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.6064 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5738 -2.5326 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -5.4702 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8445 -6.7322 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -6.1834 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -5.1613 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -3.9815 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 -3.3681 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -4.9187 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -4.3672 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 -2.7606 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -3.8012 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -0.0775 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 -0.4647 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.1598 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 1.2890 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 2.5190 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 1.8539 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 0.1773 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 -0.0126 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 1.7831 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9663 1.2912 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 0.4954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 2.8042 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2534 2.6053 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6694 5.0739 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 6.1162 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0377 3.2104 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4593 3.2159 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.7199 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.1866 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 0.6439 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.6247 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 3.5722 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 5.4479 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 4.8708 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 4.7629 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.5624 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 1.5133 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.2903 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 3.2851 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 4.6467 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 5.1365 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.7399 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.0974 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 5.0112 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 5.8832 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 6.0623 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 6.4441 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 3.5844 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 5.0435 -4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 4.7537 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.0796 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 4.9734 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 2.9893 -4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 4.9809 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 4.4070 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.0827 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 3.2159 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 2.6093 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 3.6988 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.7818 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1285 1.2117 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 1.9928 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.4394 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 -1.1315 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 1.6933 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 1.3337 4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3330 1.3275 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -0.1593 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 -2.5164 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 -0.7568 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 0.9126 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 2.0400 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.0719 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.4356 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.4128 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -1.5848 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.2262 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.3865 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -2.1442 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -3.8136 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -4.5299 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -5.0989 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -3.3935 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -3.7361 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -4.3597 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -5.9693 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -6.4363 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -4.9988 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -6.6473 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -7.4122 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -7.1453 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.6198 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -6.8391 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -5.7618 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -6.9453 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -4.8212 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -5.5208 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.2873 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -4.0164 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -2.7193 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -4.4775 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.6926 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.9074 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 9 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 44 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 74 5 1 0 53 46 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 1 9 86 1 6 10 87 1 6 11 88 1 0 11 89 1 0 11 90 1 0 12 91 1 1 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 1 22104 1 0 22105 1 0 22106 1 0 23107 1 0 25108 1 0 25109 1 0 25110 1 0 26111 1 0 26112 1 0 27113 1 0 27114 1 0 28115 1 0 28116 1 0 29117 1 0 29118 1 0 30119 1 1 31120 1 0 32121 1 0 32122 1 0 33123 1 1 34124 1 0 35125 1 0 35126 1 0 36127 1 6 37128 1 0 38129 1 0 38130 1 0 39131 1 6 40132 1 0 41133 1 0 41134 1 0 42135 1 6 43136 1 0 44137 1 1 46138 1 1 48139 1 1 49140 1 0 49141 1 0 50142 1 0 51143 1 1 52144 1 0 53145 1 6 54146 1 0 55147 1 0 57148 1 0 57149 1 0 57150 1 0 58151 1 1 59152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 1 64160 1 0 65161 1 0 65162 1 0 66163 1 0 66164 1 0 67165 1 0 67166 1 0 68167 1 6 69168 1 0 70169 1 0 70170 1 0 71171 1 0 71172 1 0 72173 1 6 73174 1 0 73175 1 0 73176 1 0 74177 1 1 75178 1 0 M END 3D SDF for NP0021635 (Primycin)Mrv1652307042108013D 178179 0 0 0 0 999 V2000 -7.1516 -5.8797 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 -4.7726 -0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9597 -4.1291 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7374 -3.5700 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7879 -2.9312 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4228 -1.8310 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -2.2429 2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -0.5366 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.3626 0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4405 0.5385 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2445 1.4789 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6740 0.8751 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0186 -0.0763 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8104 0.9685 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0883 1.2858 0.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0081 2.6001 1.3154 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7239 3.7007 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5358 4.0757 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 5.1728 -1.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 3.4527 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 1.6240 1.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.2679 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 2.8712 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 3.3483 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 4.6997 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.5721 -0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8935 3.1047 -1.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0193 4.2752 -1.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 3.9286 -0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0385 5.1446 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2277 6.1784 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 5.5963 -1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 4.5474 -2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 4.2920 -3.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 4.9909 -2.4319 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5732 4.3224 -3.6054 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0646 3.0529 -3.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 4.2244 -3.3056 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4197 2.8503 -2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6824 2.4494 -3.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 2.7870 -1.2719 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2513 1.5444 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9213 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 1.1118 0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8140 0.0596 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 0.3555 1.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7098 -0.3479 2.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -0.3618 3.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3744 0.9799 4.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6486 0.8334 4.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 -0.6580 2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1548 -2.0115 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -0.0316 1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8676 1.1416 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.0929 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -0.0220 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 0.0127 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.3042 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1829 -1.5048 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -2.3821 0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0003 -3.7422 0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7817 -4.0867 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3246 -4.2843 -1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1116 -3.7630 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -5.7332 -1.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8758 -5.9766 -0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6198 -6.6213 -0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5413 -5.6467 -0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2588 -5.9430 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.8795 0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7203 -4.9986 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3939 -3.6688 0.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0302 -3.7331 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.6064 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5738 -2.5326 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -5.4702 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8445 -6.7322 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -6.1834 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -5.1613 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -3.9815 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 -3.3681 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -4.9187 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -4.3672 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 -2.7606 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -3.8012 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -0.0775 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 -0.4647 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.1598 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 1.2890 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 2.5190 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 1.8539 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 0.1773 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 -0.0126 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 1.7831 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9663 1.2912 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 0.4954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 2.8042 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2534 2.6053 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6694 5.0739 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 6.1162 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0377 3.2104 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4593 3.2159 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.7199 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.1866 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 0.6439 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.6247 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 3.5722 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 5.4479 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 4.8708 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 4.7629 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.5624 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 1.5133 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.2903 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 3.2851 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 4.6467 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 5.1365 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.7399 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.0974 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 5.0112 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 5.8832 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 6.0623 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 6.4441 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 3.5844 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 5.0435 -4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 4.7537 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.0796 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 4.9734 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 2.9893 -4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 4.9809 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 4.4070 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.0827 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 3.2159 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 2.6093 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 3.6988 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.7818 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1285 1.2117 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 1.9928 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.4394 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 -1.1315 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 1.6933 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 1.3337 4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3330 1.3275 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -0.1593 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 -2.5164 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 -0.7568 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 0.9126 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 2.0400 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.0719 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.4356 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.4128 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -1.5848 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.2262 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.3865 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -2.1442 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -3.8136 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -4.5299 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -5.0989 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -3.3935 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -3.7361 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -4.3597 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -5.9693 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -6.4363 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -4.9988 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -6.6473 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -7.4122 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -7.1453 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.6198 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -6.8391 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -5.7618 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -6.9453 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -4.8212 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -5.5208 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.2873 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -4.0164 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -2.7193 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -4.4775 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.6926 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.9074 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 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 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 44 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 5 1 0 0 0 0 53 46 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 2 79 1 0 0 0 0 2 80 1 0 0 0 0 3 81 1 0 0 0 0 3 82 1 0 0 0 0 4 83 1 0 0 0 0 4 84 1 0 0 0 0 5 85 1 1 0 0 0 9 86 1 6 0 0 0 10 87 1 6 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 11 90 1 0 0 0 0 12 91 1 1 0 0 0 13 92 1 0 0 0 0 14 93 1 0 0 0 0 14 94 1 0 0 0 0 15 95 1 0 0 0 0 15 96 1 0 0 0 0 16 97 1 0 0 0 0 16 98 1 0 0 0 0 19 99 1 0 0 0 0 19100 1 0 0 0 0 20101 1 0 0 0 0 20102 1 0 0 0 0 21103 1 1 0 0 0 22104 1 0 0 0 0 22105 1 0 0 0 0 22106 1 0 0 0 0 23107 1 0 0 0 0 25108 1 0 0 0 0 25109 1 0 0 0 0 25110 1 0 0 0 0 26111 1 0 0 0 0 26112 1 0 0 0 0 27113 1 0 0 0 0 27114 1 0 0 0 0 28115 1 0 0 0 0 28116 1 0 0 0 0 29117 1 0 0 0 0 29118 1 0 0 0 0 30119 1 1 0 0 0 31120 1 0 0 0 0 32121 1 0 0 0 0 32122 1 0 0 0 0 33123 1 1 0 0 0 34124 1 0 0 0 0 35125 1 0 0 0 0 35126 1 0 0 0 0 36127 1 6 0 0 0 37128 1 0 0 0 0 38129 1 0 0 0 0 38130 1 0 0 0 0 39131 1 6 0 0 0 40132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42135 1 6 0 0 0 43136 1 0 0 0 0 44137 1 1 0 0 0 46138 1 1 0 0 0 48139 1 1 0 0 0 49140 1 0 0 0 0 49141 1 0 0 0 0 50142 1 0 0 0 0 51143 1 1 0 0 0 52144 1 0 0 0 0 53145 1 6 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 57148 1 0 0 0 0 57149 1 0 0 0 0 57150 1 0 0 0 0 58151 1 1 0 0 0 59152 1 0 0 0 0 60153 1 0 0 0 0 60154 1 0 0 0 0 61155 1 0 0 0 0 61156 1 0 0 0 0 62157 1 0 0 0 0 62158 1 0 0 0 0 63159 1 1 0 0 0 64160 1 0 0 0 0 65161 1 0 0 0 0 65162 1 0 0 0 0 66163 1 0 0 0 0 66164 1 0 0 0 0 67165 1 0 0 0 0 67166 1 0 0 0 0 68167 1 6 0 0 0 69168 1 0 0 0 0 70169 1 0 0 0 0 70170 1 0 0 0 0 71171 1 0 0 0 0 71172 1 0 0 0 0 72173 1 6 0 0 0 73174 1 0 0 0 0 73175 1 0 0 0 0 73176 1 0 0 0 0 74177 1 1 0 0 0 75178 1 0 0 0 0 M END > <DATABASE_ID> NP0021635 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-/t33-,35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,54-/m0/s1 > <INCHI_KEY> NYWSLZMTZNODJM-UYELLYJCSA-N > <FORMULA> C55H103N3O17 > <MOLECULAR_WEIGHT> 1078.433 > <EXACT_MASS> 1077.728748869 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 178 > <JCHEM_AVERAGE_POLARIZABILITY> 121.13149913696726 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N''-[(4R,5R)-5-[(2R,3S,4Z,10S,12R,14S,16R,18R,19R,20Z,22R,26S,30R,33S,34R,35S)-35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine > <ALOGPS_LOGP> 0.94 > <JCHEM_LOGP> 0.886454750850382 > <ALOGPS_LOGS> -4.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.574467435878326 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.302146972833558 > <JCHEM_PKA_STRONGEST_BASIC> 11.188995153664226 > <JCHEM_POLAR_SURFACE_AREA> 372.15000000000003 > <JCHEM_REFRACTIVITY> 286.05449999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.04e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N''-[(4R,5R)-5-[(2R,3S,4Z,10S,12R,14S,16R,18R,19R,20Z,22R,26S,30R,33S,34R,35S)-35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021635 (Primycin)RDKit 3D 178179 0 0 0 0 0 0 0 0999 V2000 -7.1516 -5.8797 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 -4.7726 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -4.1291 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -3.5700 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -2.9312 1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4228 -1.8310 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -2.2429 2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -0.5366 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.3626 0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4405 0.5385 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2445 1.4789 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6740 0.8751 0.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0186 -0.0763 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8104 0.9685 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0883 1.2858 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0081 2.6001 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 3.7007 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5358 4.0757 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 5.1728 -1.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7790 3.4527 -0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 1.6240 1.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.2679 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 2.8712 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 3.3483 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 4.6997 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.5721 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 3.1047 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 4.2752 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 3.9286 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 5.1446 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2277 6.1784 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 5.5963 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 4.5474 -2.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 4.2920 -3.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 4.9909 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 4.3224 -3.6054 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0646 3.0529 -3.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 4.2244 -3.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 2.8503 -2.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6824 2.4494 -3.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 2.7870 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 1.5444 -0.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.9213 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 1.1118 0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8140 0.0596 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 0.3555 1.7425 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7098 -0.3479 2.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -0.3618 3.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3744 0.9799 4.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 0.8334 4.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 -0.6580 2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1548 -2.0115 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -0.0316 1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8676 1.1416 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.0929 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -0.0220 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 0.0127 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -1.3042 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1829 -1.5048 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -2.3821 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.7422 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -4.0867 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -4.2843 -1.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1116 -3.7630 -2.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -5.7332 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -5.9766 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -6.6213 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -5.6467 -0.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2588 -5.9430 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.8795 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -4.9986 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -3.6688 0.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0302 -3.7331 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.6064 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5738 -2.5326 -0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 -5.4702 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8445 -6.7322 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -6.1834 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -5.1613 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -3.9815 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 -3.3681 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -4.9187 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -4.3672 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 -2.7606 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -3.8012 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -0.0775 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 -0.4647 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.1598 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 1.2890 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 2.5190 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 1.8539 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 0.1773 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 -0.0126 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 1.7831 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9663 1.2912 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3191 0.4954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9799 2.8042 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2534 2.6053 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6694 5.0739 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 6.1162 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0377 3.2104 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4593 3.2159 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.7199 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.1866 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 0.6439 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.6247 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 3.5722 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 5.4479 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 4.8708 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 4.7629 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.5624 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 1.5133 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.2903 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 3.2851 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 4.6467 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 5.1365 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.7399 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.0974 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 5.0112 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 5.8832 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 6.0623 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 6.4441 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 3.5844 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 5.0435 -4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 4.7537 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 6.0796 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 4.9734 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 2.9893 -4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 4.9809 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 4.4070 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.0827 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 3.2159 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 2.6093 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 3.6988 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.7818 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1285 1.2117 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 1.9928 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.4394 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 -1.1315 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 1.6933 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6765 1.3337 4.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3330 1.3275 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -0.1593 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 -2.5164 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 -0.7568 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 0.9126 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 2.0400 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.0719 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.4356 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.4128 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -1.5848 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.2262 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.3865 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -2.1442 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -3.8136 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -4.5299 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -5.0989 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -3.3935 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -3.7361 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -4.3597 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -5.9693 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -6.4363 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -4.9988 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -6.6473 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -7.4122 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -7.1453 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -4.6198 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -6.8391 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -5.7618 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -6.9453 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -4.8212 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -5.5208 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -3.2873 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -4.0164 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -2.7193 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -4.4775 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.6926 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.9074 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 9 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 44 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 74 5 1 0 53 46 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 1 9 86 1 6 10 87 1 6 11 88 1 0 11 89 1 0 11 90 1 0 12 91 1 1 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 1 22104 1 0 22105 1 0 22106 1 0 23107 1 0 25108 1 0 25109 1 0 25110 1 0 26111 1 0 26112 1 0 27113 1 0 27114 1 0 28115 1 0 28116 1 0 29117 1 0 29118 1 0 30119 1 1 31120 1 0 32121 1 0 32122 1 0 33123 1 1 34124 1 0 35125 1 0 35126 1 0 36127 1 6 37128 1 0 38129 1 0 38130 1 0 39131 1 6 40132 1 0 41133 1 0 41134 1 0 42135 1 6 43136 1 0 44137 1 1 46138 1 1 48139 1 1 49140 1 0 49141 1 0 50142 1 0 51143 1 1 52144 1 0 53145 1 6 54146 1 0 55147 1 0 57148 1 0 57149 1 0 57150 1 0 58151 1 1 59152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 1 64160 1 0 65161 1 0 65162 1 0 66163 1 0 66164 1 0 67165 1 0 67166 1 0 68167 1 6 69168 1 0 70169 1 0 70170 1 0 71171 1 0 71172 1 0 72173 1 6 73174 1 0 73175 1 0 73176 1 0 74177 1 1 75178 1 0 M END PDB for NP0021635 (Primycin)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 -7.152 -5.880 -0.749 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.886 -4.773 -0.062 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.960 -4.129 0.973 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.737 -3.570 0.285 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.788 -2.931 1.305 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.423 -1.831 2.049 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.214 -2.243 2.979 0.00 0.00 O+0 HETATM 8 O UNK 0 -5.282 -0.537 1.884 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.184 0.363 0.806 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.441 0.539 0.050 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.245 1.479 -1.110 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.674 0.875 0.845 0.00 0.00 C+0 HETATM 13 O UNK 0 -8.019 -0.076 1.789 0.00 0.00 O+0 HETATM 14 C UNK 0 -8.810 0.969 -0.144 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.088 1.286 0.577 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.008 2.600 1.315 0.00 0.00 C+0 HETATM 17 N UNK 0 -9.724 3.701 0.417 0.00 0.00 N+0 HETATM 18 C UNK 0 -10.536 4.076 -0.508 0.00 0.00 C+0 HETATM 19 N UNK 0 -10.112 5.173 -1.307 0.00 0.00 N+0 HETATM 20 N UNK 0 -11.779 3.453 -0.739 0.00 0.00 N+0 HETATM 21 C UNK 0 -4.631 1.624 1.458 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.329 1.268 2.134 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.729 2.871 0.781 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.840 3.348 -0.076 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.066 4.700 -0.730 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.648 2.572 -0.381 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.894 3.105 -1.589 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.019 4.275 -1.289 0.00 0.00 C+0 HETATM 29 C UNK 0 0.167 3.929 -0.421 0.00 0.00 C+0 HETATM 30 C UNK 0 1.038 5.145 -0.289 0.00 0.00 C+0 HETATM 31 O UNK 0 0.228 6.178 0.177 0.00 0.00 O+0 HETATM 32 C UNK 0 1.638 5.596 -1.588 0.00 0.00 C+0 HETATM 33 C UNK 0 2.467 4.547 -2.268 0.00 0.00 C+0 HETATM 34 O UNK 0 1.929 4.292 -3.533 0.00 0.00 O+0 HETATM 35 C UNK 0 3.919 4.991 -2.432 0.00 0.00 C+0 HETATM 36 C UNK 0 4.573 4.322 -3.605 0.00 0.00 C+0 HETATM 37 O UNK 0 4.065 3.053 -3.859 0.00 0.00 O+0 HETATM 38 C UNK 0 6.067 4.224 -3.306 0.00 0.00 C+0 HETATM 39 C UNK 0 6.420 2.850 -2.806 0.00 0.00 C+0 HETATM 40 O UNK 0 7.682 2.449 -3.227 0.00 0.00 O+0 HETATM 41 C UNK 0 6.441 2.787 -1.272 0.00 0.00 C+0 HETATM 42 C UNK 0 7.251 1.544 -0.946 0.00 0.00 C+0 HETATM 43 O UNK 0 8.599 1.921 -1.126 0.00 0.00 O+0 HETATM 44 C UNK 0 7.024 1.112 0.503 0.00 0.00 C+0 HETATM 45 O UNK 0 7.814 0.060 0.868 0.00 0.00 O+0 HETATM 46 C UNK 0 8.835 0.356 1.742 0.00 0.00 C+0 HETATM 47 O UNK 0 8.710 -0.348 2.929 0.00 0.00 O+0 HETATM 48 C UNK 0 9.976 -0.362 3.514 0.00 0.00 C+0 HETATM 49 C UNK 0 10.374 0.980 4.071 0.00 0.00 C+0 HETATM 50 O UNK 0 11.649 0.833 4.619 0.00 0.00 O+0 HETATM 51 C UNK 0 10.938 -0.658 2.376 0.00 0.00 C+0 HETATM 52 O UNK 0 11.155 -2.011 2.227 0.00 0.00 O+0 HETATM 53 C UNK 0 10.203 -0.032 1.208 0.00 0.00 C+0 HETATM 54 O UNK 0 10.868 1.142 0.833 0.00 0.00 O+0 HETATM 55 C UNK 0 5.628 1.093 0.894 0.00 0.00 C+0 HETATM 56 C UNK 0 4.955 -0.022 1.029 0.00 0.00 C+0 HETATM 57 C UNK 0 3.493 0.013 1.442 0.00 0.00 C+0 HETATM 58 C UNK 0 5.579 -1.304 0.790 0.00 0.00 C+0 HETATM 59 O UNK 0 6.183 -1.505 -0.436 0.00 0.00 O+0 HETATM 60 C UNK 0 4.489 -2.382 0.846 0.00 0.00 C+0 HETATM 61 C UNK 0 5.000 -3.742 0.503 0.00 0.00 C+0 HETATM 62 C UNK 0 4.782 -4.087 -0.954 0.00 0.00 C+0 HETATM 63 C UNK 0 3.325 -4.284 -1.258 0.00 0.00 C+0 HETATM 64 O UNK 0 3.112 -3.763 -2.549 0.00 0.00 O+0 HETATM 65 C UNK 0 2.896 -5.733 -1.209 0.00 0.00 C+0 HETATM 66 C UNK 0 1.876 -5.977 -0.106 0.00 0.00 C+0 HETATM 67 C UNK 0 0.620 -6.621 -0.600 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.541 -5.647 -0.662 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.259 -5.943 -1.833 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.501 -5.880 0.490 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.720 -4.999 0.382 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.394 -3.669 0.987 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.030 -3.733 2.434 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.462 -2.606 0.690 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.574 -2.533 -0.698 0.00 0.00 O+0 HETATM 76 H UNK 0 -6.768 -5.470 -1.726 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.845 -6.732 -0.922 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.296 -6.183 -0.102 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.750 -5.161 0.553 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.241 -3.982 -0.741 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.577 -3.368 1.473 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.719 -4.919 1.712 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.260 -4.367 -0.277 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.074 -2.761 -0.389 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.561 -3.801 2.011 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.453 -0.078 0.098 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.670 -0.465 -0.418 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.988 1.160 -1.916 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.209 1.289 -1.496 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.474 2.519 -0.933 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.596 1.854 1.354 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.781 0.177 2.701 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.906 -0.013 -0.655 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.657 1.783 -0.883 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.966 1.291 -0.127 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.319 0.495 1.355 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.980 2.804 1.845 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.253 2.605 2.118 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.669 5.074 -2.242 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.259 6.116 -0.921 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.038 3.210 -1.720 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.459 3.216 0.009 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.335 1.720 2.370 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.892 2.187 2.543 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.536 0.644 3.062 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.664 0.625 1.549 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.587 3.572 0.939 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.724 5.448 -0.007 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.174 4.871 -0.818 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.682 4.763 -1.740 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.887 2.562 0.426 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.846 1.513 -0.647 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.195 2.290 -1.973 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.556 3.285 -2.457 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.596 4.647 -2.248 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.512 5.136 -0.817 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.242 3.740 0.615 0.00 0.00 H+0 HETATM 118 H UNK 0 0.771 3.097 -0.779 0.00 0.00 H+0 HETATM 119 H UNK 0 1.846 5.011 0.456 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.390 5.883 0.898 0.00 0.00 H+0 HETATM 121 H UNK 0 0.878 6.062 -2.257 0.00 0.00 H+0 HETATM 122 H UNK 0 2.338 6.444 -1.330 0.00 0.00 H+0 HETATM 123 H UNK 0 2.505 3.584 -1.739 0.00 0.00 H+0 HETATM 124 H UNK 0 2.066 5.043 -4.151 0.00 0.00 H+0 HETATM 125 H UNK 0 4.512 4.754 -1.530 0.00 0.00 H+0 HETATM 126 H UNK 0 3.915 6.080 -2.589 0.00 0.00 H+0 HETATM 127 H UNK 0 4.452 4.973 -4.493 0.00 0.00 H+0 HETATM 128 H UNK 0 3.882 2.989 -4.834 0.00 0.00 H+0 HETATM 129 H UNK 0 6.378 4.981 -2.556 0.00 0.00 H+0 HETATM 130 H UNK 0 6.620 4.407 -4.243 0.00 0.00 H+0 HETATM 131 H UNK 0 5.696 2.083 -3.149 0.00 0.00 H+0 HETATM 132 H UNK 0 8.287 3.216 -3.301 0.00 0.00 H+0 HETATM 133 H UNK 0 5.432 2.609 -0.861 0.00 0.00 H+0 HETATM 134 H UNK 0 6.870 3.699 -0.857 0.00 0.00 H+0 HETATM 135 H UNK 0 6.939 0.782 -1.682 0.00 0.00 H+0 HETATM 136 H UNK 0 9.129 1.212 -1.524 0.00 0.00 H+0 HETATM 137 H UNK 0 7.472 1.993 1.079 0.00 0.00 H+0 HETATM 138 H UNK 0 8.779 1.439 1.971 0.00 0.00 H+0 HETATM 139 H UNK 0 10.009 -1.131 4.301 0.00 0.00 H+0 HETATM 140 H UNK 0 10.460 1.693 3.233 0.00 0.00 H+0 HETATM 141 H UNK 0 9.677 1.334 4.858 0.00 0.00 H+0 HETATM 142 H UNK 0 12.333 1.327 4.084 0.00 0.00 H+0 HETATM 143 H UNK 0 11.913 -0.159 2.519 0.00 0.00 H+0 HETATM 144 H UNK 0 11.146 -2.516 3.077 0.00 0.00 H+0 HETATM 145 H UNK 0 10.179 -0.757 0.397 0.00 0.00 H+0 HETATM 146 H UNK 0 11.702 0.913 0.374 0.00 0.00 H+0 HETATM 147 H UNK 0 5.087 2.040 1.094 0.00 0.00 H+0 HETATM 148 H UNK 0 3.167 1.072 1.558 0.00 0.00 H+0 HETATM 149 H UNK 0 2.835 -0.436 0.707 0.00 0.00 H+0 HETATM 150 H UNK 0 3.464 -0.413 2.461 0.00 0.00 H+0 HETATM 151 H UNK 0 6.328 -1.585 1.587 0.00 0.00 H+0 HETATM 152 H UNK 0 6.883 -2.226 -0.324 0.00 0.00 H+0 HETATM 153 H UNK 0 3.986 -2.386 1.835 0.00 0.00 H+0 HETATM 154 H UNK 0 3.684 -2.144 0.097 0.00 0.00 H+0 HETATM 155 H UNK 0 6.086 -3.814 0.713 0.00 0.00 H+0 HETATM 156 H UNK 0 4.431 -4.530 1.076 0.00 0.00 H+0 HETATM 157 H UNK 0 5.271 -5.099 -1.090 0.00 0.00 H+0 HETATM 158 H UNK 0 5.279 -3.393 -1.653 0.00 0.00 H+0 HETATM 159 H UNK 0 2.641 -3.736 -0.584 0.00 0.00 H+0 HETATM 160 H UNK 0 3.573 -4.360 -3.221 0.00 0.00 H+0 HETATM 161 H UNK 0 2.359 -5.969 -2.167 0.00 0.00 H+0 HETATM 162 H UNK 0 3.741 -6.436 -1.147 0.00 0.00 H+0 HETATM 163 H UNK 0 1.604 -4.999 0.349 0.00 0.00 H+0 HETATM 164 H UNK 0 2.368 -6.647 0.624 0.00 0.00 H+0 HETATM 165 H UNK 0 0.327 -7.412 0.123 0.00 0.00 H+0 HETATM 166 H UNK 0 0.757 -7.145 -1.575 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.178 -4.620 -0.706 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.986 -6.839 -2.198 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.045 -5.762 1.472 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.870 -6.945 0.430 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.958 -4.821 -0.698 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.537 -5.521 0.917 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.481 -3.287 0.445 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.949 -4.016 2.512 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.105 -2.719 2.847 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.647 -4.478 2.952 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.073 -1.693 1.163 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.904 -1.907 -1.064 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 81 82 CONECT 4 3 5 83 84 CONECT 5 4 6 74 85 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 21 86 CONECT 10 9 11 12 87 CONECT 11 10 88 89 90 CONECT 12 10 13 14 91 CONECT 13 12 92 CONECT 14 12 15 93 94 CONECT 15 14 16 95 96 CONECT 16 15 17 97 98 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 99 100 CONECT 20 18 101 102 CONECT 21 9 22 23 103 CONECT 22 21 104 105 106 CONECT 23 21 24 107 CONECT 24 23 25 26 CONECT 25 24 108 109 110 CONECT 26 24 27 111 112 CONECT 27 26 28 113 114 CONECT 28 27 29 115 116 CONECT 29 28 30 117 118 CONECT 30 29 31 32 119 CONECT 31 30 120 CONECT 32 30 33 121 122 CONECT 33 32 34 35 123 CONECT 34 33 124 CONECT 35 33 36 125 126 CONECT 36 35 37 38 127 CONECT 37 36 128 CONECT 38 36 39 129 130 CONECT 39 38 40 41 131 CONECT 40 39 132 CONECT 41 39 42 133 134 CONECT 42 41 43 44 135 CONECT 43 42 136 CONECT 44 42 45 55 137 CONECT 45 44 46 CONECT 46 45 47 53 138 CONECT 47 46 48 CONECT 48 47 49 51 139 CONECT 49 48 50 140 141 CONECT 50 49 142 CONECT 51 48 52 53 143 CONECT 52 51 144 CONECT 53 51 54 46 145 CONECT 54 53 146 CONECT 55 44 56 147 CONECT 56 55 57 58 CONECT 57 56 148 149 150 CONECT 58 56 59 60 151 CONECT 59 58 152 CONECT 60 58 61 153 154 CONECT 61 60 62 155 156 CONECT 62 61 63 157 158 CONECT 63 62 64 65 159 CONECT 64 63 160 CONECT 65 63 66 161 162 CONECT 66 65 67 163 164 CONECT 67 66 68 165 166 CONECT 68 67 69 70 167 CONECT 69 68 168 CONECT 70 68 71 169 170 CONECT 71 70 72 171 172 CONECT 72 71 73 74 173 CONECT 73 72 174 175 176 CONECT 74 72 75 5 177 CONECT 75 74 178 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 11 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 16 CONECT 98 16 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 25 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 35 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 44 CONECT 138 46 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 57 CONECT 149 57 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 65 CONECT 162 65 CONECT 163 66 CONECT 164 66 CONECT 165 67 CONECT 166 67 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 73 CONECT 176 73 CONECT 177 74 CONECT 178 75 MASTER 0 0 0 0 0 0 0 0 178 0 358 0 END SMILES for NP0021635 (Primycin)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021635 (Primycin)InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-/t33-,35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,54-/m0/s1 3D Structure for NP0021635 (Primycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C55H103N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1078.4330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1077.72875 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N''-[(4R,5R)-5-[(2R,3S,4Z,10S,12R,14S,16R,18R,19R,20Z,22R,26S,30R,33S,34R,35S)-35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N''-[(4R,5R)-5-[(2R,3S,4Z,10S,12R,14S,16R,18R,19R,20Z,22R,26S,30R,33S,34R,35S)-35-butyl-19-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC1C(O)C(C)CCC(O)CCCC(O)CCCC(O)C(C)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(O)CC(O)CC(O)CC(O)CC(O)CCCCC(C)=CC(C)C(OC1=O)C(C)C(O)CCCN=C(N)N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25-,34-26-/t33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50-,51+,52?,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NYWSLZMTZNODJM-UYELLYJCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA004540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 20146168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102040887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|