Showing NP-Card for Odilorhabdin NOSO-95B (NP0017880)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:30:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017880 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Odilorhabdin NOSO-95B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Odilorhabdin NOSO-95B is found in Xenorhabdus nematophila. It was first documented in 2018 (PMID: 29625040). Based on a literature review very few articles have been published on Odilorhabdin NOSO-95B. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017880 (Odilorhabdin NOSO-95B)Mrv1652307042107383D 191192 0 0 0 0 999 V2000 -19.6802 0.4857 -1.4801 N 0 0 2 0 0 0 0 0 0 0 0 0 -18.7551 0.4497 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.4046 1.0428 -0.7353 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.8494 0.2313 -1.8814 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.5015 0.7431 -2.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.4961 0.6970 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1771 1.1372 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8909 1.6051 -2.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1994 1.0608 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7796 1.7377 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9308 1.7877 2.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4857 0.5177 2.6458 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5563 -0.3846 3.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.4359 -0.7656 2.0644 N 0 0 2 0 0 0 0 0 0 0 0 0 -10.9066 1.6011 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7449 0.8743 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7371 -0.4113 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4579 1.4599 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3317 2.7596 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0152 3.3461 -1.8459 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7245 4.3357 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8156 5.2932 -0.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7231 5.3847 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8463 4.5798 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 6.3891 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3427 0.6644 -1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 -0.1041 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 -0.0265 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -0.9583 -0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0632 -2.3842 -1.2607 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7913 -2.9876 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2215 -4.3833 -0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1008 -5.1327 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 -4.3569 -1.6328 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3978 -3.5736 -1.2688 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4721 -1.0117 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -1.0491 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -1.0263 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -1.1092 0.3172 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7818 0.1310 1.1929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7045 1.3844 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 2.1714 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 3.2075 -0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 3.0509 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 1.9389 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.2128 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -2.1413 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -2.8531 0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -2.1830 -1.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6908 -3.5778 -1.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0436 -3.3814 -2.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5369 -1.9944 -2.0468 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7743 -1.8621 -0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -1.4782 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -1.5163 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -1.0334 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8464 0.3253 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0244 1.4382 0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1458 1.8545 1.8935 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4723 2.2686 2.2740 N 0 0 2 0 0 0 0 0 0 0 0 0 5.2668 -1.1237 1.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -1.9237 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 -2.4763 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 -2.1224 3.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4126 -2.9664 2.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -2.4573 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 -1.3206 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 -3.2384 1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0588 -2.5157 0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6518 -1.2443 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6390 -0.7396 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2671 -0.5158 -0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7993 0.7430 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 0.8319 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1912 -0.2222 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2686 2.1932 1.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2106 1.9802 2.1749 N 0 0 1 0 0 0 0 0 0 0 0 0 14.8307 2.8632 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3636 4.2344 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4766 4.3282 1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6988 3.5293 0.7447 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2445 3.9985 -0.5243 N 0 0 1 0 0 0 0 0 0 0 0 0 13.4053 -1.2495 -1.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9807 -2.4887 -1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8616 -0.4561 -2.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9406 -1.2544 -3.2862 N 0 0 2 0 0 0 0 0 0 0 0 0 11.4396 -3.5884 2.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8855 -4.2698 3.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4747 -4.5324 1.7015 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7455 -5.7101 1.2624 N 0 0 1 0 0 0 0 0 0 0 0 0 -20.5028 1.0863 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0472 -0.4786 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2005 1.0548 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6592 -0.5725 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7350 0.8850 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4956 2.1182 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5664 0.2637 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8016 -0.8113 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1789 0.0626 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6224 1.7895 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8452 0.2928 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0437 -0.0427 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9941 2.7968 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7928 1.3010 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9975 2.3657 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4405 2.4572 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8411 0.8037 3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7593 0.0161 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1044 0.1605 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1116 -1.2634 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3850 -0.9217 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1472 -1.7004 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8636 2.6592 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1588 3.4600 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 3.9444 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 2.5346 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 3.7294 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 4.8726 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 3.5517 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9589 5.0129 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3798 6.4108 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8284 7.1018 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9405 0.5976 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.6519 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -2.3002 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 -2.9840 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0902 -3.1237 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7142 -2.4421 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 -4.9150 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -4.7907 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -5.3887 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7928 -3.8846 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2303 -4.1900 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 -2.9355 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -1.0265 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -1.9594 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 0.0071 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 0.1428 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.0623 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 3.7208 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.5474 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -0.5882 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.5444 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -3.8510 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -4.2732 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -3.3770 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -4.1845 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -1.2200 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.9625 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -1.7327 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.5977 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.2484 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 1.2963 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.3415 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 1.1642 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 2.8152 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 1.5160 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 3.2195 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.7178 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 -2.5511 4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7276 -1.1618 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -3.8756 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0257 -4.1890 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 -2.9393 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4879 -0.3276 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4301 1.6255 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3692 2.7805 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6546 1.8122 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7753 1.1221 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 2.9808 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5616 2.2014 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 4.8718 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7180 4.6262 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1737 4.1545 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8198 5.4043 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5024 2.4632 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4766 3.7042 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2468 3.7109 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 3.4806 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2753 -1.3557 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3902 -2.7360 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -0.3211 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2955 0.4807 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6332 -1.5015 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4560 -0.7198 -4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9859 -2.6994 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4575 -4.2188 4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2296 -4.8269 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8890 -4.0538 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -5.8107 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5238 -5.6469 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 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 32 34 1 0 0 0 0 34 35 1 0 0 0 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0 0 4 97 1 0 0 0 0 4 98 1 0 0 0 0 5 99 1 0 0 0 0 5100 1 0 0 0 0 6101 1 0 0 0 0 9102 1 1 0 0 0 10103 1 0 0 0 0 10104 1 0 0 0 0 11105 1 0 0 0 0 11106 1 0 0 0 0 12107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 14112 1 0 0 0 0 15113 1 0 0 0 0 19114 1 0 0 0 0 20115 1 0 0 0 0 20116 1 0 0 0 0 21117 1 0 0 0 0 21118 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 26123 1 0 0 0 0 29124 1 6 0 0 0 30125 1 0 0 0 0 30126 1 0 0 0 0 31127 1 0 0 0 0 31128 1 0 0 0 0 32129 1 1 0 0 0 33130 1 0 0 0 0 34131 1 0 0 0 0 34132 1 0 0 0 0 35133 1 0 0 0 0 35134 1 0 0 0 0 36135 1 0 0 0 0 39136 1 1 0 0 0 40137 1 0 0 0 0 40138 1 0 0 0 0 42139 1 0 0 0 0 44140 1 0 0 0 0 45141 1 0 0 0 0 46142 1 0 0 0 0 49143 1 6 0 0 0 50144 1 0 0 0 0 50145 1 0 0 0 0 51146 1 0 0 0 0 51147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 56150 1 6 0 0 0 57151 1 0 0 0 0 57152 1 0 0 0 0 58153 1 0 0 0 0 58154 1 0 0 0 0 59155 1 0 0 0 0 59156 1 0 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 61159 1 0 0 0 0 64160 1 0 0 0 0 64161 1 0 0 0 0 65162 1 0 0 0 0 68163 1 6 0 0 0 69164 1 0 0 0 0 72165 1 6 0 0 0 73166 1 0 0 0 0 76167 1 1 0 0 0 77168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 78171 1 0 0 0 0 79172 1 0 0 0 0 79173 1 0 0 0 0 80174 1 0 0 0 0 80175 1 0 0 0 0 81176 1 0 0 0 0 81177 1 0 0 0 0 82178 1 0 0 0 0 82179 1 0 0 0 0 83180 1 1 0 0 0 84181 1 0 0 0 0 85182 1 0 0 0 0 85183 1 0 0 0 0 86184 1 0 0 0 0 86185 1 0 0 0 0 87186 1 1 0 0 0 88187 1 0 0 0 0 89188 1 0 0 0 0 89189 1 0 0 0 0 90190 1 0 0 0 0 90191 1 0 0 0 0 M END 3D MOL for NP0017880 (Odilorhabdin NOSO-95B)RDKit 3D 191192 0 0 0 0 0 0 0 0999 V2000 -19.6802 0.4857 -1.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.7551 0.4497 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4046 1.0428 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8494 0.2313 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5015 0.7431 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4961 0.6970 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1771 1.1372 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8909 1.6051 -2.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1994 1.0608 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7796 1.7377 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9308 1.7877 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4857 0.5177 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 -0.3846 3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4359 -0.7656 2.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9066 1.6011 -0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7449 0.8743 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7371 -0.4113 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4579 1.4599 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3317 2.7596 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0152 3.3461 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7245 4.3357 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8156 5.2932 -0.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7231 5.3847 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8463 4.5798 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 6.3891 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3427 0.6644 -1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 -0.1041 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 -0.0265 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 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4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 18 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 29 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 39 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 56 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 72 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 68 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 45 41 1 0 53 49 1 0 1 91 1 0 1 92 1 0 2 93 1 0 2 94 1 0 3 95 1 0 3 96 1 0 4 97 1 0 4 98 1 0 5 99 1 0 5100 1 0 6101 1 0 9102 1 1 10103 1 0 10104 1 0 11105 1 0 11106 1 0 12107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 0 14112 1 0 15113 1 0 19114 1 0 20115 1 0 20116 1 0 21117 1 0 21118 1 0 24119 1 0 24120 1 0 25121 1 0 25122 1 0 26123 1 0 29124 1 6 30125 1 0 30126 1 0 31127 1 0 31128 1 0 32129 1 1 33130 1 0 34131 1 0 34132 1 0 35133 1 0 35134 1 0 36135 1 0 39136 1 1 40137 1 0 40138 1 0 42139 1 0 44140 1 0 45141 1 0 46142 1 0 49143 1 6 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 56150 1 6 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 64160 1 0 64161 1 0 65162 1 0 68163 1 6 69164 1 0 72165 1 6 73166 1 0 76167 1 1 77168 1 0 77169 1 0 78170 1 0 78171 1 0 79172 1 0 79173 1 0 80174 1 0 80175 1 0 81176 1 0 81177 1 0 82178 1 0 82179 1 0 83180 1 1 84181 1 0 85182 1 0 85183 1 0 86184 1 0 86185 1 0 87186 1 1 88187 1 0 89188 1 0 89189 1 0 90190 1 0 90191 1 0 M END 3D SDF for NP0017880 (Odilorhabdin NOSO-95B)Mrv1652307042107383D 191192 0 0 0 0 999 V2000 -19.6802 0.4857 -1.4801 N 0 0 2 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0 0 0 0 0 0 0 0 6.8688 -2.4763 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 -2.1224 3.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4126 -2.9664 2.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -2.4573 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 -1.3206 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 -3.2384 1.2685 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0588 -2.5157 0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6518 -1.2443 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6390 -0.7396 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2671 -0.5158 -0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7993 0.7430 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 0.8319 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1912 -0.2222 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2686 2.1932 1.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2106 1.9802 2.1749 N 0 0 1 0 0 0 0 0 0 0 0 0 14.8307 2.8632 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3636 4.2344 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4766 4.3282 1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6988 3.5293 0.7447 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2445 3.9985 -0.5243 N 0 0 1 0 0 0 0 0 0 0 0 0 13.4053 -1.2495 -1.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9807 -2.4887 -1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8616 -0.4561 -2.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9406 -1.2544 -3.2862 N 0 0 2 0 0 0 0 0 0 0 0 0 11.4396 -3.5884 2.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8855 -4.2698 3.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4747 -4.5324 1.7015 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7455 -5.7101 1.2624 N 0 0 1 0 0 0 0 0 0 0 0 0 -20.5028 1.0863 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0472 -0.4786 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2005 1.0548 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6592 -0.5725 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7350 0.8850 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4956 2.1182 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5664 0.2637 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8016 -0.8113 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1789 0.0626 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6224 1.7895 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8452 0.2928 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0437 -0.0427 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9941 2.7968 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7928 1.3010 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9975 2.3657 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4405 2.4572 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8411 0.8037 3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7593 0.0161 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1044 0.1605 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1116 -1.2634 3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3850 -0.9217 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1472 -1.7004 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8636 2.6592 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1588 3.4600 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 3.9444 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 2.5346 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 3.7294 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 4.8726 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 3.5517 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9589 5.0129 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3798 6.4108 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8284 7.1018 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9405 0.5976 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.6519 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -2.3002 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 -2.9840 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0902 -3.1237 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7142 -2.4421 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 -4.9150 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -4.7907 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 -5.3887 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7928 -3.8846 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2303 -4.1900 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 -2.9355 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -1.0265 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -1.9594 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 0.0071 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 0.1428 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.0623 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 3.7208 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.5474 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -0.5882 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.5444 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -3.8510 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -4.2732 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -3.3770 -3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -4.1845 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -1.2200 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.9625 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -1.7327 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.5977 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.2484 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 1.2963 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.3415 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 1.1642 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 2.8152 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 1.5160 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 3.2195 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.7178 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 -2.5511 4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7276 -1.1618 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -3.8756 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0257 -4.1890 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 -2.9393 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4879 -0.3276 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4301 1.6255 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3692 2.7805 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6546 1.8122 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7753 1.1221 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9745 2.9808 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5616 2.2014 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 4.8718 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7180 4.6262 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1737 4.1545 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8198 5.4043 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5024 2.4632 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4766 3.7042 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2468 3.7109 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 3.4806 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2753 -1.3557 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3902 -2.7360 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -0.3211 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2955 0.4807 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6332 -1.5015 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4560 -0.7198 -4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9859 -2.6994 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4575 -4.2188 4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2296 -4.8269 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8890 -4.0538 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -5.8107 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5238 -5.6469 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 39 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 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 56 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 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 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 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 81 82 1 0 0 0 0 72 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 68 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 45 41 1 0 0 0 0 53 49 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 2 93 1 0 0 0 0 2 94 1 0 0 0 0 3 95 1 0 0 0 0 3 96 1 0 0 0 0 4 97 1 0 0 0 0 4 98 1 0 0 0 0 5 99 1 0 0 0 0 5100 1 0 0 0 0 6101 1 0 0 0 0 9102 1 1 0 0 0 10103 1 0 0 0 0 10104 1 0 0 0 0 11105 1 0 0 0 0 11106 1 0 0 0 0 12107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 14112 1 0 0 0 0 15113 1 0 0 0 0 19114 1 0 0 0 0 20115 1 0 0 0 0 20116 1 0 0 0 0 21117 1 0 0 0 0 21118 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 26123 1 0 0 0 0 29124 1 6 0 0 0 30125 1 0 0 0 0 30126 1 0 0 0 0 31127 1 0 0 0 0 31128 1 0 0 0 0 32129 1 1 0 0 0 33130 1 0 0 0 0 34131 1 0 0 0 0 34132 1 0 0 0 0 35133 1 0 0 0 0 35134 1 0 0 0 0 36135 1 0 0 0 0 39136 1 1 0 0 0 40137 1 0 0 0 0 40138 1 0 0 0 0 42139 1 0 0 0 0 44140 1 0 0 0 0 45141 1 0 0 0 0 46142 1 0 0 0 0 49143 1 6 0 0 0 50144 1 0 0 0 0 50145 1 0 0 0 0 51146 1 0 0 0 0 51147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 56150 1 6 0 0 0 57151 1 0 0 0 0 57152 1 0 0 0 0 58153 1 0 0 0 0 58154 1 0 0 0 0 59155 1 0 0 0 0 59156 1 0 0 0 0 60157 1 0 0 0 0 60158 1 0 0 0 0 61159 1 0 0 0 0 64160 1 0 0 0 0 64161 1 0 0 0 0 65162 1 0 0 0 0 68163 1 6 0 0 0 69164 1 0 0 0 0 72165 1 6 0 0 0 73166 1 0 0 0 0 76167 1 1 0 0 0 77168 1 0 0 0 0 77169 1 0 0 0 0 78170 1 0 0 0 0 78171 1 0 0 0 0 79172 1 0 0 0 0 79173 1 0 0 0 0 80174 1 0 0 0 0 80175 1 0 0 0 0 81176 1 0 0 0 0 81177 1 0 0 0 0 82178 1 0 0 0 0 82179 1 0 0 0 0 83180 1 1 0 0 0 84181 1 0 0 0 0 85182 1 0 0 0 0 85183 1 0 0 0 0 86184 1 0 0 0 0 86185 1 0 0 0 0 87186 1 1 0 0 0 88187 1 0 0 0 0 89188 1 0 0 0 0 89189 1 0 0 0 0 90190 1 0 0 0 0 90191 1 0 0 0 0 M END > <DATABASE_ID> NP0017880 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])C(=C(\[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H101N23O13/c55-17-3-1-10-33(62)45(82)75-44(41(80)27-61)52(89)76-43(40(79)26-60)51(88)68-29-42(81)70-37(12-7-20-58)53(90)77-23-9-14-39(77)50(87)74-38(24-31-28-65-30-69-31)49(86)73-36(16-15-32(78)25-59)48(85)72-35(13-8-22-67-54(63)64)47(84)71-34(11-2-4-18-56)46(83)66-21-6-5-19-57/h13,28,30,32-34,36-41,43-44,78-80H,1-12,14-27,29,55-62H2,(H,65,69)(H,66,83)(H,68,88)(H,70,81)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H4,63,64,67)/b35-13-/t32-,33-,34-,36-,37+,38-,39-,40-,41-,43-,44-/m0/s1 > <INCHI_KEY> UYHIETONVGCMMA-CCUWYPMBSA-N > <FORMULA> C54H101N23O13 > <MOLECULAR_WEIGHT> 1280.55 > <EXACT_MASS> 1279.794920404 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 191 > <JCHEM_AVERAGE_POLARIZABILITY> 137.4631621860631 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 23 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S)-6-amino-N-[(1Z)-1-{[(1S)-5-amino-1-[(4-aminobutyl)carbamoyl]pentyl]carbamoyl}-4-[(diaminomethylidene)amino]but-1-en-1-yl]-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S,3S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-5-hydroxyhexanamide > <ALOGPS_LOGP> -2.05 > <JCHEM_LOGP> -14.036822158333333 > <ALOGPS_LOGS> -3.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 10 > <JCHEM_PKA_STRONGEST_BASIC> 11.046057829151522 > <JCHEM_POLAR_SURFACE_AREA> 644.1399999999998 > <JCHEM_REFRACTIVITY> 330.1477000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 46 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.77e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S)-6-amino-N-[(1Z)-1-{[(1S)-5-amino-1-[(4-aminobutyl)carbamoyl]pentyl]carbamoyl}-4-[(diaminomethylidene)amino]but-1-en-1-yl]-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S,3S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-5-hydroxyhexanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017880 (Odilorhabdin NOSO-95B)RDKit 3D 191192 0 0 0 0 0 0 0 0999 V2000 -19.6802 0.4857 -1.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.7551 0.4497 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4046 1.0428 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8494 0.2313 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5015 0.7431 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4961 0.6970 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1771 1.1372 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8909 1.6051 -2.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1994 1.0608 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7796 1.7377 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9308 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1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 23 25 1 0 18 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 29 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 39 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 56 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 72 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 68 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 45 41 1 0 53 49 1 0 1 91 1 0 1 92 1 0 2 93 1 0 2 94 1 0 3 95 1 0 3 96 1 0 4 97 1 0 4 98 1 0 5 99 1 0 5100 1 0 6101 1 0 9102 1 1 10103 1 0 10104 1 0 11105 1 0 11106 1 0 12107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 0 14112 1 0 15113 1 0 19114 1 0 20115 1 0 20116 1 0 21117 1 0 21118 1 0 24119 1 0 24120 1 0 25121 1 0 25122 1 0 26123 1 0 29124 1 6 30125 1 0 30126 1 0 31127 1 0 31128 1 0 32129 1 1 33130 1 0 34131 1 0 34132 1 0 35133 1 0 35134 1 0 36135 1 0 39136 1 1 40137 1 0 40138 1 0 42139 1 0 44140 1 0 45141 1 0 46142 1 0 49143 1 6 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 56150 1 6 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 64160 1 0 64161 1 0 65162 1 0 68163 1 6 69164 1 0 72165 1 6 73166 1 0 76167 1 1 77168 1 0 77169 1 0 78170 1 0 78171 1 0 79172 1 0 79173 1 0 80174 1 0 80175 1 0 81176 1 0 81177 1 0 82178 1 0 82179 1 0 83180 1 1 84181 1 0 85182 1 0 85183 1 0 86184 1 0 86185 1 0 87186 1 1 88187 1 0 89188 1 0 89189 1 0 90190 1 0 90191 1 0 M END PDB for NP0017880 (Odilorhabdin NOSO-95B)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 N UNK 0 -19.680 0.486 -1.480 0.00 0.00 N+0 HETATM 2 C UNK 0 -18.755 0.450 -0.365 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.405 1.043 -0.735 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.849 0.231 -1.881 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.502 0.743 -2.333 0.00 0.00 C+0 HETATM 6 N UNK 0 -14.496 0.697 -1.291 0.00 0.00 N+0 HETATM 7 C UNK 0 -13.177 1.137 -1.464 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.891 1.605 -2.624 0.00 0.00 O+0 HETATM 9 C UNK 0 -12.199 1.061 -0.365 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.780 1.738 0.830 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.931 1.788 2.043 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.486 0.518 2.646 0.00 0.00 C+0 HETATM 13 C UNK 0 -12.556 -0.385 3.138 0.00 0.00 C+0 HETATM 14 N UNK 0 -13.436 -0.766 2.064 0.00 0.00 N+0 HETATM 15 N UNK 0 -10.907 1.601 -0.740 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.745 0.874 -0.979 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.737 -0.411 -0.881 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.458 1.460 -1.351 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.332 2.760 -1.471 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.015 3.346 -1.846 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.724 4.336 -0.682 0.00 0.00 C+0 HETATM 22 N UNK 0 -7.816 5.293 -0.683 0.00 0.00 N+0 HETATM 23 C UNK 0 -8.723 5.385 0.210 0.00 0.00 C+0 HETATM 24 N UNK 0 -8.846 4.580 1.365 0.00 0.00 N+0 HETATM 25 N UNK 0 -9.747 6.389 0.054 0.00 0.00 N+0 HETATM 26 N UNK 0 -7.343 0.664 -1.674 0.00 0.00 N+0 HETATM 27 C UNK 0 -6.689 -0.104 -0.659 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.123 -0.027 0.505 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.550 -0.958 -0.965 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.063 -2.384 -1.261 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.791 -2.988 -0.114 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.221 -4.383 -0.505 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.101 -5.133 -0.826 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.228 -4.357 -1.633 0.00 0.00 C+0 HETATM 35 N UNK 0 -9.398 -3.574 -1.269 0.00 0.00 N+0 HETATM 36 N UNK 0 -4.472 -1.012 -0.032 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.099 -1.049 -0.497 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.006 -1.026 -1.756 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.897 -1.109 0.317 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.782 0.131 1.193 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.704 1.384 0.403 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.743 2.171 -0.004 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.225 3.208 -0.690 0.00 0.00 N+0 HETATM 44 C UNK 0 -0.896 3.051 -0.699 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.563 1.939 -0.032 0.00 0.00 N+0 HETATM 46 N UNK 0 -0.709 -1.213 -0.537 0.00 0.00 N+0 HETATM 47 C UNK 0 0.359 -2.141 -0.269 0.00 0.00 C+0 HETATM 48 O UNK 0 0.262 -2.853 0.757 0.00 0.00 O+0 HETATM 49 C UNK 0 1.452 -2.183 -1.202 0.00 0.00 C+0 HETATM 50 C UNK 0 1.691 -3.578 -1.784 0.00 0.00 C+0 HETATM 51 C UNK 0 3.044 -3.381 -2.470 0.00 0.00 C+0 HETATM 52 C UNK 0 3.537 -1.994 -2.047 0.00 0.00 C+0 HETATM 53 N UNK 0 2.774 -1.862 -0.770 0.00 0.00 N+0 HETATM 54 C UNK 0 3.259 -1.478 0.494 0.00 0.00 C+0 HETATM 55 O UNK 0 2.513 -1.516 1.485 0.00 0.00 O+0 HETATM 56 C UNK 0 4.652 -1.033 0.626 0.00 0.00 C+0 HETATM 57 C UNK 0 4.846 0.325 -0.023 0.00 0.00 C+0 HETATM 58 C UNK 0 4.024 1.438 0.479 0.00 0.00 C+0 HETATM 59 C UNK 0 4.146 1.855 1.894 0.00 0.00 C+0 HETATM 60 N UNK 0 5.472 2.269 2.274 0.00 0.00 N+0 HETATM 61 N UNK 0 5.267 -1.124 1.901 0.00 0.00 N+0 HETATM 62 C UNK 0 6.483 -1.924 1.949 0.00 0.00 C+0 HETATM 63 O UNK 0 6.869 -2.476 0.858 0.00 0.00 O+0 HETATM 64 C UNK 0 7.274 -2.122 3.159 0.00 0.00 C+0 HETATM 65 N UNK 0 8.413 -2.966 2.768 0.00 0.00 N+0 HETATM 66 C UNK 0 9.277 -2.457 1.768 0.00 0.00 C+0 HETATM 67 O UNK 0 9.091 -1.321 1.251 0.00 0.00 O+0 HETATM 68 C UNK 0 10.443 -3.238 1.268 0.00 0.00 C+0 HETATM 69 N UNK 0 11.059 -2.516 0.169 0.00 0.00 N+0 HETATM 70 C UNK 0 11.652 -1.244 0.322 0.00 0.00 C+0 HETATM 71 O UNK 0 11.639 -0.740 1.474 0.00 0.00 O+0 HETATM 72 C UNK 0 12.267 -0.516 -0.812 0.00 0.00 C+0 HETATM 73 N UNK 0 12.799 0.743 -0.341 0.00 0.00 N+0 HETATM 74 C UNK 0 13.774 0.832 0.693 0.00 0.00 C+0 HETATM 75 O UNK 0 14.191 -0.222 1.218 0.00 0.00 O+0 HETATM 76 C UNK 0 14.269 2.193 1.119 0.00 0.00 C+0 HETATM 77 N UNK 0 15.211 1.980 2.175 0.00 0.00 N+0 HETATM 78 C UNK 0 14.831 2.863 -0.101 0.00 0.00 C+0 HETATM 79 C UNK 0 15.364 4.234 0.145 0.00 0.00 C+0 HETATM 80 C UNK 0 16.477 4.328 1.130 0.00 0.00 C+0 HETATM 81 C UNK 0 17.699 3.529 0.745 0.00 0.00 C+0 HETATM 82 N UNK 0 18.244 3.999 -0.524 0.00 0.00 N+0 HETATM 83 C UNK 0 13.405 -1.250 -1.469 0.00 0.00 C+0 HETATM 84 O UNK 0 12.981 -2.489 -1.970 0.00 0.00 O+0 HETATM 85 C UNK 0 13.862 -0.456 -2.700 0.00 0.00 C+0 HETATM 86 N UNK 0 14.941 -1.254 -3.286 0.00 0.00 N+0 HETATM 87 C UNK 0 11.440 -3.588 2.336 0.00 0.00 C+0 HETATM 88 O UNK 0 10.886 -4.270 3.392 0.00 0.00 O+0 HETATM 89 C UNK 0 12.475 -4.532 1.702 0.00 0.00 C+0 HETATM 90 N UNK 0 11.745 -5.710 1.262 0.00 0.00 N+0 HETATM 91 H UNK 0 -20.503 1.086 -1.243 0.00 0.00 H+0 HETATM 92 H UNK 0 -20.047 -0.479 -1.630 0.00 0.00 H+0 HETATM 93 H UNK 0 -19.201 1.055 0.472 0.00 0.00 H+0 HETATM 94 H UNK 0 -18.659 -0.573 0.016 0.00 0.00 H+0 HETATM 95 H UNK 0 -16.735 0.885 0.139 0.00 0.00 H+0 HETATM 96 H UNK 0 -17.496 2.118 -0.964 0.00 0.00 H+0 HETATM 97 H UNK 0 -17.566 0.264 -2.704 0.00 0.00 H+0 HETATM 98 H UNK 0 -16.802 -0.811 -1.520 0.00 0.00 H+0 HETATM 99 H UNK 0 -15.179 0.063 -3.175 0.00 0.00 H+0 HETATM 100 H UNK 0 -15.622 1.790 -2.688 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.845 0.293 -0.370 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.044 -0.043 -0.194 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.994 2.797 0.541 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.793 1.301 1.014 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.998 2.366 1.756 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.441 2.457 2.781 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.841 0.804 3.537 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.759 0.016 1.965 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.104 0.161 3.953 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.112 -1.263 3.656 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.385 -0.922 2.513 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.147 -1.700 1.650 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.864 2.659 -0.843 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.159 3.460 -1.311 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.013 3.944 -2.752 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.265 2.535 -1.809 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.708 3.729 0.229 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.782 4.873 -0.871 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.820 3.552 1.276 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.959 5.013 2.293 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.380 6.411 -0.749 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.828 7.102 0.797 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.941 0.598 -2.652 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.123 -0.652 -1.969 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.643 -2.300 -2.188 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.170 -2.984 -1.497 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.090 -3.124 0.757 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.714 -2.442 0.181 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.704 -4.915 0.358 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.270 -4.791 -0.422 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.528 -5.389 -1.927 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.793 -3.885 -2.538 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.230 -4.190 -1.052 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.675 -2.936 -2.074 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.636 -1.026 0.978 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.898 -1.959 0.995 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.824 0.007 1.755 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.616 0.143 1.893 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.807 2.062 0.152 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.190 3.721 -1.171 0.00 0.00 H+0 HETATM 141 H UNK 0 0.417 1.547 0.133 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.655 -0.588 -1.359 0.00 0.00 H+0 HETATM 143 H UNK 0 1.233 -1.544 -2.098 0.00 0.00 H+0 HETATM 144 H UNK 0 0.903 -3.851 -2.499 0.00 0.00 H+0 HETATM 145 H UNK 0 1.817 -4.273 -0.949 0.00 0.00 H+0 HETATM 146 H UNK 0 2.867 -3.377 -3.561 0.00 0.00 H+0 HETATM 147 H UNK 0 3.722 -4.184 -2.173 0.00 0.00 H+0 HETATM 148 H UNK 0 3.159 -1.220 -2.728 0.00 0.00 H+0 HETATM 149 H UNK 0 4.606 -1.962 -1.921 0.00 0.00 H+0 HETATM 150 H UNK 0 5.237 -1.733 -0.065 0.00 0.00 H+0 HETATM 151 H UNK 0 5.922 0.598 0.075 0.00 0.00 H+0 HETATM 152 H UNK 0 4.675 0.248 -1.125 0.00 0.00 H+0 HETATM 153 H UNK 0 2.926 1.296 0.259 0.00 0.00 H+0 HETATM 154 H UNK 0 4.284 2.341 -0.150 0.00 0.00 H+0 HETATM 155 H UNK 0 3.718 1.164 2.610 0.00 0.00 H+0 HETATM 156 H UNK 0 3.514 2.815 1.976 0.00 0.00 H+0 HETATM 157 H UNK 0 5.889 1.516 2.860 0.00 0.00 H+0 HETATM 158 H UNK 0 5.552 3.220 2.645 0.00 0.00 H+0 HETATM 159 H UNK 0 4.983 -0.718 2.805 0.00 0.00 H+0 HETATM 160 H UNK 0 6.722 -2.551 4.009 0.00 0.00 H+0 HETATM 161 H UNK 0 7.728 -1.162 3.496 0.00 0.00 H+0 HETATM 162 H UNK 0 8.552 -3.876 3.207 0.00 0.00 H+0 HETATM 163 H UNK 0 10.026 -4.189 0.831 0.00 0.00 H+0 HETATM 164 H UNK 0 11.070 -2.939 -0.804 0.00 0.00 H+0 HETATM 165 H UNK 0 11.488 -0.328 -1.617 0.00 0.00 H+0 HETATM 166 H UNK 0 12.430 1.626 -0.809 0.00 0.00 H+0 HETATM 167 H UNK 0 13.369 2.781 1.432 0.00 0.00 H+0 HETATM 168 H UNK 0 14.655 1.812 3.049 0.00 0.00 H+0 HETATM 169 H UNK 0 15.775 1.122 1.963 0.00 0.00 H+0 HETATM 170 H UNK 0 13.975 2.981 -0.818 0.00 0.00 H+0 HETATM 171 H UNK 0 15.562 2.201 -0.626 0.00 0.00 H+0 HETATM 172 H UNK 0 14.523 4.872 0.497 0.00 0.00 H+0 HETATM 173 H UNK 0 15.718 4.626 -0.833 0.00 0.00 H+0 HETATM 174 H UNK 0 16.174 4.154 2.180 0.00 0.00 H+0 HETATM 175 H UNK 0 16.820 5.404 1.117 0.00 0.00 H+0 HETATM 176 H UNK 0 17.502 2.463 0.652 0.00 0.00 H+0 HETATM 177 H UNK 0 18.477 3.704 1.499 0.00 0.00 H+0 HETATM 178 H UNK 0 19.247 3.711 -0.548 0.00 0.00 H+0 HETATM 179 H UNK 0 17.751 3.481 -1.276 0.00 0.00 H+0 HETATM 180 H UNK 0 14.275 -1.356 -0.813 0.00 0.00 H+0 HETATM 181 H UNK 0 13.390 -2.736 -2.817 0.00 0.00 H+0 HETATM 182 H UNK 0 13.032 -0.321 -3.412 0.00 0.00 H+0 HETATM 183 H UNK 0 14.296 0.481 -2.309 0.00 0.00 H+0 HETATM 184 H UNK 0 15.633 -1.502 -2.546 0.00 0.00 H+0 HETATM 185 H UNK 0 15.456 -0.720 -4.019 0.00 0.00 H+0 HETATM 186 H UNK 0 11.986 -2.699 2.697 0.00 0.00 H+0 HETATM 187 H UNK 0 11.457 -4.219 4.221 0.00 0.00 H+0 HETATM 188 H UNK 0 13.230 -4.827 2.439 0.00 0.00 H+0 HETATM 189 H UNK 0 12.889 -4.054 0.788 0.00 0.00 H+0 HETATM 190 H UNK 0 10.842 -5.811 1.800 0.00 0.00 H+0 HETATM 191 H UNK 0 11.524 -5.647 0.225 0.00 0.00 H+0 CONECT 1 2 91 92 CONECT 2 1 3 93 94 CONECT 3 2 4 95 96 CONECT 4 3 5 97 98 CONECT 5 4 6 99 100 CONECT 6 5 7 101 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 102 CONECT 10 9 11 103 104 CONECT 11 10 12 105 106 CONECT 12 11 13 107 108 CONECT 13 12 14 109 110 CONECT 14 13 111 112 CONECT 15 9 16 113 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 26 CONECT 19 18 20 114 CONECT 20 19 21 115 116 CONECT 21 20 22 117 118 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 119 120 CONECT 25 23 121 122 CONECT 26 18 27 123 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 36 124 CONECT 30 29 31 125 126 CONECT 31 30 32 127 128 CONECT 32 31 33 34 129 CONECT 33 32 130 CONECT 34 32 35 131 132 CONECT 35 34 133 134 CONECT 36 29 37 135 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 46 136 CONECT 40 39 41 137 138 CONECT 41 40 42 45 CONECT 42 41 43 139 CONECT 43 42 44 CONECT 44 43 45 140 CONECT 45 44 41 141 CONECT 46 39 47 142 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 143 CONECT 50 49 51 144 145 CONECT 51 50 52 146 147 CONECT 52 51 53 148 149 CONECT 53 52 54 49 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 150 CONECT 57 56 58 151 152 CONECT 58 57 59 153 154 CONECT 59 58 60 155 156 CONECT 60 59 157 158 CONECT 61 56 62 159 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 160 161 CONECT 65 64 66 162 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 87 163 CONECT 69 68 70 164 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 83 165 CONECT 73 72 74 166 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 167 CONECT 77 76 168 169 CONECT 78 76 79 170 171 CONECT 79 78 80 172 173 CONECT 80 79 81 174 175 CONECT 81 80 82 176 177 CONECT 82 81 178 179 CONECT 83 72 84 85 180 CONECT 84 83 181 CONECT 85 83 86 182 183 CONECT 86 85 184 185 CONECT 87 68 88 89 186 CONECT 88 87 187 CONECT 89 87 90 188 189 CONECT 90 89 190 191 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 2 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 5 CONECT 101 6 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 14 CONECT 112 14 CONECT 113 15 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 21 CONECT 118 21 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 29 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 31 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 34 CONECT 133 35 CONECT 134 35 CONECT 135 36 CONECT 136 39 CONECT 137 40 CONECT 138 40 CONECT 139 42 CONECT 140 44 CONECT 141 45 CONECT 142 46 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 56 CONECT 151 57 CONECT 152 57 CONECT 153 58 CONECT 154 58 CONECT 155 59 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 61 CONECT 160 64 CONECT 161 64 CONECT 162 65 CONECT 163 68 CONECT 164 69 CONECT 165 72 CONECT 166 73 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 78 CONECT 172 79 CONECT 173 79 CONECT 174 80 CONECT 175 80 CONECT 176 81 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 83 CONECT 181 84 CONECT 182 85 CONECT 183 85 CONECT 184 86 CONECT 185 86 CONECT 186 87 CONECT 187 88 CONECT 188 89 CONECT 189 89 CONECT 190 90 CONECT 191 90 MASTER 0 0 0 0 0 0 0 0 191 0 384 0 END SMILES for NP0017880 (Odilorhabdin NOSO-95B)[H]O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])C(=C(\[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0017880 (Odilorhabdin NOSO-95B)InChI=1S/C54H101N23O13/c55-17-3-1-10-33(62)45(82)75-44(41(80)27-61)52(89)76-43(40(79)26-60)51(88)68-29-42(81)70-37(12-7-20-58)53(90)77-23-9-14-39(77)50(87)74-38(24-31-28-65-30-69-31)49(86)73-36(16-15-32(78)25-59)48(85)72-35(13-8-22-67-54(63)64)47(84)71-34(11-2-4-18-56)46(83)66-21-6-5-19-57/h13,28,30,32-34,36-41,43-44,78-80H,1-12,14-27,29,55-62H2,(H,65,69)(H,66,83)(H,68,88)(H,70,81)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H4,63,64,67)/b35-13-/t32-,33-,34-,36-,37+,38-,39-,40-,41-,43-,44-/m0/s1 3D Structure for NP0017880 (Odilorhabdin NOSO-95B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H101N23O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1280.5500 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1279.79492 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S)-6-amino-N-[(1Z)-1-{[(1S)-5-amino-1-[(4-aminobutyl)carbamoyl]pentyl]carbamoyl}-4-[(diaminomethylidene)amino]but-1-en-1-yl]-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S,3S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-5-hydroxyhexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S)-6-amino-N-[(1Z)-1-{[(1S)-5-amino-1-[(4-aminobutyl)carbamoyl]pentyl]carbamoyl}-4-[(diaminomethylidene)amino]but-1-en-1-yl]-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S,3S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-5-hydroxyhexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | NCCCCNC(=O)[C@H](CCCCN)NC(=O)C(\NC(=O)[C@H](CC[C@H](O)CN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)=C\CCN=C(N)N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H101N23O13/c55-17-3-1-10-33(62)45(82)75-44(41(80)27-61)52(89)76-43(40(79)26-60)51(88)68-29-42(81)70-37(12-7-20-58)53(90)77-23-9-14-39(77)50(87)74-38(24-31-28-65-30-69-31)49(86)73-36(16-15-32(78)25-59)48(85)72-35(13-8-22-67-54(63)64)47(84)71-34(11-2-4-18-56)46(83)66-21-6-5-19-57/h13,28,30,32-34,36-41,43-44,78-80H,1-12,14-27,29,55-62H2,(H,65,69)(H,66,83)(H,68,88)(H,70,81)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H4,63,64,67)/b35-13-/t32-,33-,34-,36-,37+,38-,39-,40-,41-,43-,44-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYHIETONVGCMMA-CCUWYPMBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA028339 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684504 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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